vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.27 00:09:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 NFREE = 15 IBRION = 1 NSW = 100 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.075 0.982 0.642- 2 0.963 0.655 0.780- 3 0.483 0.405 0.435- 4 0.080 0.318 0.776- 5 0.251 0.062 0.491- 6 0.433 0.122 0.837- 7 0.196 0.007 0.816- 8 0.798 0.116 0.585- 20 1.24 9 0.030 0.759 0.330- 10 0.130 0.463 0.388- 11 0.086 0.627 0.310- 12 0.505 0.657 0.174- 13 0.341 0.136 0.398- 14 0.841 0.897 0.813- 15 0.112 0.806 0.058- 16 0.273 0.745 0.339- 17 0.297 0.552 0.738- 18 0.672 0.759 0.834- 19 0.990 0.321 0.535- 20 0.831 0.196 0.635- 8 1.24 21 0.674 0.314 0.463- 22 0.784 0.183 0.370- 23 0.032 0.906 0.752- 24 0.821 0.351 0.779- 25 0.888 0.779 0.689- 26 0.498 0.813 0.740- 27 0.459 0.659 0.737- 28 0.857 0.005 0.349- 29 0.565 0.197 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.075322930 0.981878040 0.641782630 0.962536450 0.654540910 0.780146040 0.483143920 0.405147000 0.435152850 0.079527060 0.318271540 0.776387470 0.251131850 0.061915800 0.491472270 0.433019740 0.121620400 0.836937700 0.196078000 0.007272300 0.815855620 0.797841570 0.116029440 0.585334490 0.029805960 0.759267750 0.330251340 0.130280910 0.462818950 0.388134850 0.086395840 0.626703010 0.309596930 0.504661650 0.657418060 0.173840290 0.340982890 0.135720120 0.398311360 0.840737610 0.896805640 0.813140400 0.112403550 0.806061790 0.058286480 0.272802870 0.744934580 0.338574300 0.297142960 0.551758060 0.737649380 0.671848850 0.758647480 0.833530480 0.990018340 0.321391230 0.534787790 0.831455520 0.196039500 0.635423290 0.674099220 0.313553080 0.463305690 0.784227480 0.182778340 0.369617350 0.032007390 0.905713710 0.752065260 0.820638930 0.351362690 0.779077040 0.888373670 0.779415760 0.688636240 0.497526780 0.812941000 0.739521340 0.458751640 0.658725840 0.736732130 0.857316610 0.004761620 0.348575420 0.565212040 0.197247840 0.314285570 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 100 number of steps for IOM NBLOCK = 1; KBLOCK = 100 inner block; outer block IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 15 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- quasi-Newton-method for relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07532293 0.98187804 0.64178263 0.96253645 0.65454091 0.78014604 0.48314392 0.40514700 0.43515285 0.07952706 0.31827154 0.77638747 0.25113185 0.06191580 0.49147227 0.43301974 0.12162040 0.83693770 0.19607800 0.00727230 0.81585562 0.79784157 0.11602944 0.58533449 0.02980596 0.75926775 0.33025134 0.13028091 0.46281895 0.38813485 0.08639584 0.62670301 0.30959693 0.50466165 0.65741806 0.17384029 0.34098289 0.13572012 0.39831136 0.84073761 0.89680564 0.81314040 0.11240355 0.80606179 0.05828648 0.27280287 0.74493458 0.33857430 0.29714296 0.55175806 0.73764938 0.67184885 0.75864748 0.83353048 0.99001834 0.32139123 0.53478779 0.83145552 0.19603950 0.63542329 0.67409922 0.31355308 0.46330569 0.78422748 0.18277834 0.36961735 0.03200739 0.90571371 0.75206526 0.82063893 0.35136269 0.77907704 0.88837367 0.77941576 0.68863624 0.49752678 0.81294100 0.73952134 0.45875164 0.65872584 0.73673213 0.85731661 0.00476162 0.34857542 0.56521204 0.19724784 0.31428557 position of ions in cartesian coordinates (Angst): 1.12984395 11.78253648 7.70139156 14.43804675 7.85449092 9.36175248 7.24715880 4.86176400 5.22183420 1.19290590 3.81925848 9.31664964 3.76697775 0.74298960 5.89766724 6.49529610 1.45944480 10.04325240 2.94117000 0.08726760 9.79026744 11.96762355 1.39235328 7.02401388 0.44708940 9.11121300 3.96301608 1.95421365 5.55382740 4.65761820 1.29593760 7.52043612 3.71516316 7.56992475 7.88901672 2.08608348 5.11474335 1.62864144 4.77973632 12.61106415 10.76166768 9.75768480 1.68605325 9.67274148 0.69943776 4.09204305 8.93921496 4.06289160 4.45714440 6.62109672 8.85179256 10.07773275 9.10376976 10.00236576 14.85027510 3.85669476 6.41745348 12.47183280 2.35247400 7.62507948 10.11148830 3.76263696 5.55966828 11.76341220 2.19334008 4.43540820 0.48011085 10.86856452 9.02478312 12.30958395 4.21635228 9.34892448 13.32560505 9.35298912 8.26363488 7.46290170 9.75529200 8.87425608 6.88127460 7.90471008 8.84078556 12.85974915 0.05713944 4.18290504 8.47818060 2.36697408 3.77142684 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2429 Maximum index for augmentation-charges 4337 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2845623E+03 (-0.1424446E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02365156 eigenvalues EBANDS = -228.72058189 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 284.56230881 eV energy without entropy = 284.53865725 energy(sigma->0) = 284.55442496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2534982E+03 (-0.2452795E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02183308 eigenvalues EBANDS = -482.17333543 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 31.06407062 eV energy without entropy = 31.08590370 energy(sigma->0) = 31.07134832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.7389457E+02 (-0.6327501E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06591869 eigenvalues EBANDS = -556.15565560 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.83049778 eV energy without entropy = -42.89641647 energy(sigma->0) = -42.85247067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1441028E+02 (-0.1086265E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.18059561 eigenvalues EBANDS = -570.31942272 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.24077919 eV energy without entropy = -57.06018359 energy(sigma->0) = -57.18058066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1634445E+01 (-0.1538855E+01) number of electron 63.9999893 magnetization augmentation part 0.7910170 magnetization Broyden mixing: rms(total) = 0.26101E+01 rms(broyden)= 0.26088E+01 rms(prec ) = 0.37108E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17150328 eigenvalues EBANDS = -571.96295981 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87522396 eV energy without entropy = -58.70372067 energy(sigma->0) = -58.81805620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5639373E+02 (-0.6618949E+02) number of electron 64.0000021 magnetization augmentation part -2.1241087 magnetization Broyden mixing: rms(total) = 0.47514E+01 rms(broyden)= 0.47488E+01 rms(prec ) = 0.64493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1413.51795768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.71410085 PAW double counting = 1868.90466687 -1769.65935445 entropy T*S EENTRO = -0.02563415 eigenvalues EBANDS = -490.32059892 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.26895433 eV energy without entropy = -115.24332018 energy(sigma->0) = -115.26040961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.6243196E+02 (-0.5554387E+01) number of electron 63.9999959 magnetization augmentation part -1.1395621 magnetization Broyden mixing: rms(total) = 0.27468E+01 rms(broyden)= 0.27457E+01 rms(prec ) = 0.37328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2560 0.2560 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1313.70059904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.08530018 PAW double counting = 1732.18330023 -1632.23094653 entropy T*S EENTRO = 0.03894719 eigenvalues EBANDS = -523.84882323 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -52.83699805 eV energy without entropy = -52.87594524 energy(sigma->0) = -52.84998045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.6283468E+01 (-0.3673887E+01) number of electron 63.9999940 magnetization augmentation part -0.8441030 magnetization Broyden mixing: rms(total) = 0.24408E+01 rms(broyden)= 0.24402E+01 rms(prec ) = 0.33605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2843 0.3613 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1307.93347444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.76252862 PAW double counting = 1726.88029627 -1626.87548448 entropy T*S EENTRO = 0.06465469 eigenvalues EBANDS = -523.08787362 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.55352982 eV energy without entropy = -46.61818451 energy(sigma->0) = -46.57508138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.2265623E+01 (-0.5019265E+00) number of electron 63.9999959 magnetization augmentation part -1.1492884 magnetization Broyden mixing: rms(total) = 0.23291E+01 rms(broyden)= 0.23286E+01 rms(prec ) = 0.31857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3124 0.3247 0.3247 0.3001 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1312.07036580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.94330548 PAW double counting = 1716.65020763 -1616.69765623 entropy T*S EENTRO = 0.02433536 eigenvalues EBANDS = -516.77355597 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.28790637 eV energy without entropy = -44.31224173 energy(sigma->0) = -44.29601816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.3335816E+01 (-0.2437631E+00) number of electron 63.9999980 magnetization augmentation part -1.3194318 magnetization Broyden mixing: rms(total) = 0.20634E+01 rms(broyden)= 0.20629E+01 rms(prec ) = 0.27849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3545 0.4010 0.4010 0.3870 0.3870 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1306.98255881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.70433543 PAW double counting = 1688.22825484 -1588.22614313 entropy T*S EENTRO = -0.19623088 eigenvalues EBANDS = -518.11557064 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.95209004 eV energy without entropy = -40.75585916 energy(sigma->0) = -40.88667975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4871513E+01 (-0.7657458E+01) number of electron 63.9999890 magnetization augmentation part 0.0801367 magnetization Broyden mixing: rms(total) = 0.23577E+01 rms(broyden)= 0.23547E+01 rms(prec ) = 0.33014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3569 0.5514 0.3466 0.3466 0.3825 0.3825 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1289.83810726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.69153566 PAW double counting = 1635.69585386 -1535.50660830 entropy T*S EENTRO = -0.04357726 eigenvalues EBANDS = -539.45852244 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -45.82360259 eV energy without entropy = -45.78002533 energy(sigma->0) = -45.80907684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.9369299E+00 (-0.1147262E+01) number of electron 63.9999923 magnetization augmentation part 0.0563128 magnetization Broyden mixing: rms(total) = 0.21373E+01 rms(broyden)= 0.21364E+01 rms(prec ) = 0.29774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4225 1.1738 0.3600 0.3600 0.3250 0.3250 0.2647 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1288.19180099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.37364237 PAW double counting = 1637.70580464 -1537.51472093 entropy T*S EENTRO = -0.11135574 eigenvalues EBANDS = -539.78406515 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.88667265 eV energy without entropy = -44.77531691 energy(sigma->0) = -44.84955407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.2711489E+01 (-0.5183488E+00) number of electron 63.9999982 magnetization augmentation part -0.8827942 magnetization Broyden mixing: rms(total) = 0.31487E+01 rms(broyden)= 0.31477E+01 rms(prec ) = 0.42943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4012 1.2230 0.3753 0.3753 0.3643 0.2931 0.2931 0.1426 0.1426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.83214870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.74449455 PAW double counting = 1681.23986488 -1581.08038378 entropy T*S EENTRO = 0.08287795 eigenvalues EBANDS = -528.96571124 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.17518319 eV energy without entropy = -42.25806115 energy(sigma->0) = -42.20280918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) : 0.1944577E+01 (-0.3346739E+00) number of electron 63.9999928 magnetization augmentation part -0.2013086 magnetization Broyden mixing: rms(total) = 0.17024E+01 rms(broyden)= 0.17008E+01 rms(prec ) = 0.23639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3848 1.2117 0.3936 0.3936 0.4185 0.2974 0.2974 0.2103 0.1203 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.66041107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.70163251 PAW double counting = 1691.99561137 -1591.81543827 entropy T*S EENTRO = -0.15526962 eigenvalues EBANDS = -527.93255434 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.23060628 eV energy without entropy = -40.07533665 energy(sigma->0) = -40.17884973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2153615E+00 (-0.5015130E+00) number of electron 63.9999925 magnetization augmentation part -0.6301708 magnetization Broyden mixing: rms(total) = 0.17214E+01 rms(broyden)= 0.17179E+01 rms(prec ) = 0.24018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3819 1.3461 0.3879 0.3879 0.4452 0.3081 0.3081 0.1843 0.1843 0.1334 0.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1299.27351907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.77238405 PAW double counting = 1722.23814269 -1622.09800475 entropy T*S EENTRO = 0.01127608 eigenvalues EBANDS = -524.30134697 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.01524481 eV energy without entropy = -40.02652090 energy(sigma->0) = -40.01900351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.9844287E+00 (-0.4457615E+00) number of electron 63.9999943 magnetization augmentation part -0.8097992 magnetization Broyden mixing: rms(total) = 0.21122E+01 rms(broyden)= 0.21116E+01 rms(prec ) = 0.29315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3965 1.3974 0.7736 0.3759 0.3759 0.3072 0.3072 0.2181 0.2181 0.1395 0.1395 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1301.15246713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.75078908 PAW double counting = 1736.17547606 -1636.04902901 entropy T*S EENTRO = 0.08212311 eigenvalues EBANDS = -523.44238871 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.99967346 eV energy without entropy = -41.08179657 energy(sigma->0) = -41.02704783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1588296E+01 (-0.3863207E+00) number of electron 63.9999927 magnetization augmentation part -0.2212607 magnetization Broyden mixing: rms(total) = 0.95673E+00 rms(broyden)= 0.95258E+00 rms(prec ) = 0.13436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4096 1.6587 0.8757 0.3742 0.3742 0.3215 0.3215 0.2290 0.2290 0.1458 0.1458 0.1197 0.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.74050854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.48418002 PAW double counting = 1716.93583735 -1616.79127303 entropy T*S EENTRO = -0.08921063 eigenvalues EBANDS = -525.84622528 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.41137697 eV energy without entropy = -39.32216634 energy(sigma->0) = -39.38164009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1461437E+00 (-0.1822709E+00) number of electron 63.9999918 magnetization augmentation part -0.3830905 magnetization Broyden mixing: rms(total) = 0.12463E+01 rms(broyden)= 0.12456E+01 rms(prec ) = 0.17316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4010 1.7529 0.9311 0.3751 0.3751 0.3110 0.3110 0.2556 0.2556 0.1730 0.1315 0.1315 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.47998593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.39105273 PAW double counting = 1725.38357689 -1625.22708590 entropy T*S EENTRO = -0.14069419 eigenvalues EBANDS = -526.12020744 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.55752069 eV energy without entropy = -39.41682650 energy(sigma->0) = -39.51062263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1518002E+00 (-0.2944069E+00) number of electron 63.9999932 magnetization augmentation part -0.2042068 magnetization Broyden mixing: rms(total) = 0.14517E+01 rms(broyden)= 0.14504E+01 rms(prec ) = 0.20591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3750 1.7532 0.9364 0.3751 0.3751 0.2972 0.2972 0.2502 0.2502 0.1667 0.1458 0.1458 0.1171 0.1077 0.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.74355980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.25352860 PAW double counting = 1717.36462762 -1617.20708683 entropy T*S EENTRO = -0.09616614 eigenvalues EBANDS = -526.91648754 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.70932094 eV energy without entropy = -39.61315480 energy(sigma->0) = -39.67726556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) : 0.3441038E+00 (-0.1163790E-01) number of electron 63.9999936 magnetization augmentation part -0.2723405 magnetization Broyden mixing: rms(total) = 0.11760E+01 rms(broyden)= 0.11759E+01 rms(prec ) = 0.16653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3833 1.7714 0.8636 0.3800 0.3800 0.3297 0.3297 0.3479 0.3479 0.2224 0.2224 0.1363 0.1284 0.1284 0.0807 0.0807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.37483263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.27352716 PAW double counting = 1719.58933685 -1619.43711622 entropy T*S EENTRO = -0.12087109 eigenvalues EBANDS = -525.93108433 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.36521713 eV energy without entropy = -39.24434603 energy(sigma->0) = -39.32492676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2830428E+00 (-0.8565734E-01) number of electron 63.9999942 magnetization augmentation part -0.3371366 magnetization Broyden mixing: rms(total) = 0.12638E+01 rms(broyden)= 0.12633E+01 rms(prec ) = 0.18084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4083 1.8609 1.0371 0.5246 0.5246 0.3766 0.3766 0.3249 0.3249 0.2377 0.2377 0.1442 0.1442 0.1303 0.1303 0.0790 0.0790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.91103510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.23908341 PAW double counting = 1713.11232821 -1612.95547401 entropy T*S EENTRO = -0.23139502 eigenvalues EBANDS = -526.53759054 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.64825990 eV energy without entropy = -39.41686488 energy(sigma->0) = -39.57112823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1903330E+00 (-0.8580464E-01) number of electron 63.9999925 magnetization augmentation part -0.1424882 magnetization Broyden mixing: rms(total) = 0.12817E+01 rms(broyden)= 0.12815E+01 rms(prec ) = 0.18020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4286 1.6257 1.6257 0.6228 0.6228 0.3760 0.3760 0.3300 0.3300 0.2288 0.2288 0.2311 0.1333 0.1333 0.1319 0.1319 0.0792 0.0792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1294.63009137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.07502837 PAW double counting = 1713.20902745 -1613.03319536 entropy T*S EENTRO = -0.12852112 eigenvalues EBANDS = -527.58599799 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.45792687 eV energy without entropy = -39.32940575 energy(sigma->0) = -39.41508650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2045731E+00 (-0.1061441E+00) number of electron 63.9999923 magnetization augmentation part -0.2986354 magnetization Broyden mixing: rms(total) = 0.91572E+00 rms(broyden)= 0.91479E+00 rms(prec ) = 0.12481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4256 1.9903 1.3869 0.6167 0.6167 0.3759 0.3759 0.3622 0.3622 0.2314 0.2314 0.2106 0.2106 0.1326 0.1326 0.1331 0.1331 0.0791 0.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1294.78375415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98594789 PAW double counting = 1715.71176074 -1615.53919615 entropy T*S EENTRO = -0.18275710 eigenvalues EBANDS = -527.08117820 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.25335382 eV energy without entropy = -39.07059672 energy(sigma->0) = -39.19243478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1060623E+00 (-0.2781600E-01) number of electron 63.9999934 magnetization augmentation part -0.4128061 magnetization Broyden mixing: rms(total) = 0.68405E+00 rms(broyden)= 0.68371E+00 rms(prec ) = 0.95517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4295 2.0233 1.5992 0.6496 0.6496 0.3758 0.3758 0.3690 0.3690 0.2302 0.2302 0.2540 0.2540 0.1328 0.1328 0.1352 0.1352 0.0790 0.0790 0.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.43779714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97276222 PAW double counting = 1715.01094608 -1614.84466271 entropy T*S EENTRO = -0.23120190 eigenvalues EBANDS = -526.25316118 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14729147 eV energy without entropy = -38.91608957 energy(sigma->0) = -39.07022417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2203341E-01 (-0.4390193E-01) number of electron 63.9999948 magnetization augmentation part -0.4822535 magnetization Broyden mixing: rms(total) = 0.77187E+00 rms(broyden)= 0.77096E+00 rms(prec ) = 0.10869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4238 2.0642 1.6644 0.6219 0.6219 0.3758 0.3758 0.3808 0.3477 0.3477 0.2305 0.2305 0.2680 0.1455 0.1455 0.1348 0.1348 0.1262 0.0791 0.0791 0.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.11711140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92947128 PAW double counting = 1710.29816354 -1610.13075132 entropy T*S EENTRO = -0.29118398 eigenvalues EBANDS = -526.49373615 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16932489 eV energy without entropy = -38.87814090 energy(sigma->0) = -39.07226356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.4949528E-01 (-0.1006584E-01) number of electron 63.9999957 magnetization augmentation part -0.6045017 magnetization Broyden mixing: rms(total) = 0.11287E+01 rms(broyden)= 0.11284E+01 rms(prec ) = 0.15518E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4062 2.0501 1.6882 0.5987 0.5987 0.3759 0.3759 0.3879 0.3438 0.3438 0.2875 0.2302 0.2302 0.1475 0.1475 0.1204 0.1204 0.1238 0.1238 0.0791 0.0791 0.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.27034565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93034923 PAW double counting = 1708.31085357 -1608.14355461 entropy T*S EENTRO = -0.29836977 eigenvalues EBANDS = -526.38357610 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21882016 eV energy without entropy = -38.92045040 energy(sigma->0) = -39.11936358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.5007584E-01 (-0.7493378E-03) number of electron 63.9999954 magnetization augmentation part -0.5755021 magnetization Broyden mixing: rms(total) = 0.99961E+00 rms(broyden)= 0.99960E+00 rms(prec ) = 0.13784E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4259 2.0279 1.6984 0.6681 0.6681 0.3762 0.3762 0.5310 0.3796 0.3796 0.2342 0.2342 0.2845 0.2845 0.2226 0.2226 0.1324 0.1324 0.1304 0.1304 0.0791 0.0791 0.0978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.17906062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94055167 PAW double counting = 1708.01213243 -1607.84299582 entropy T*S EENTRO = -0.30461313 eigenvalues EBANDS = -526.43058199 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16874433 eV energy without entropy = -38.86413119 energy(sigma->0) = -39.06720661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9343692E-01 (-0.6214258E-01) number of electron 63.9999937 magnetization augmentation part -0.5294771 magnetization Broyden mixing: rms(total) = 0.39047E+00 rms(broyden)= 0.38732E+00 rms(prec ) = 0.51893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4269 2.1110 1.5563 0.7554 0.7554 0.3762 0.3762 0.4763 0.4763 0.3199 0.3199 0.3208 0.3208 0.2336 0.2336 0.2038 0.2038 0.1324 0.1324 0.1299 0.1299 0.0791 0.0791 0.0972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.40776252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94091954 PAW double counting = 1710.48547105 -1610.31232481 entropy T*S EENTRO = -0.28728672 eigenvalues EBANDS = -526.13014709 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07530740 eV energy without entropy = -38.78802069 energy(sigma->0) = -38.97954517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1422838E+00 (-0.1672224E-01) number of electron 63.9999928 magnetization augmentation part -0.4950546 magnetization Broyden mixing: rms(total) = 0.95075E+00 rms(broyden)= 0.95037E+00 rms(prec ) = 0.12996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4476 2.1929 1.3098 0.9256 0.9256 0.7770 0.3763 0.3763 0.4057 0.4057 0.3724 0.3724 0.3204 0.3204 0.2331 0.2331 0.2075 0.2075 0.1324 0.1324 0.1301 0.1301 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.36469185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91565943 PAW double counting = 1713.23010105 -1613.05593201 entropy T*S EENTRO = -0.19923270 eigenvalues EBANDS = -526.37931827 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21759119 eV energy without entropy = -39.01835849 energy(sigma->0) = -39.15118029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1338052E+00 (-0.4149198E-01) number of electron 63.9999947 magnetization augmentation part -0.6190186 magnetization Broyden mixing: rms(total) = 0.23014E+00 rms(broyden)= 0.22794E+00 rms(prec ) = 0.30288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4592 2.1261 1.6364 1.0145 1.0145 0.7406 0.3763 0.3763 0.3990 0.3990 0.4232 0.4232 0.3319 0.3319 0.2332 0.2332 0.2338 0.2031 0.2031 0.1324 0.1324 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.90015019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96930992 PAW double counting = 1712.18635051 -1612.02153613 entropy T*S EENTRO = -0.31983947 eigenvalues EBANDS = -525.63374378 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08378599 eV energy without entropy = -38.76394652 energy(sigma->0) = -38.97717284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1163477E+00 (-0.2202993E-01) number of electron 63.9999943 magnetization augmentation part -0.4269931 magnetization Broyden mixing: rms(total) = 0.73900E+00 rms(broyden)= 0.73843E+00 rms(prec ) = 0.10333E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4639 2.1607 1.9332 0.9558 0.9558 0.6894 0.3763 0.3763 0.5453 0.5453 0.3594 0.3594 0.3404 0.3404 0.2328 0.2328 0.2357 0.2357 0.2035 0.2035 0.1324 0.1324 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1294.79932446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.87464070 PAW double counting = 1707.23890708 -1607.06870350 entropy T*S EENTRO = -0.25442123 eigenvalues EBANDS = -526.82705542 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.20013369 eV energy without entropy = -38.94571246 energy(sigma->0) = -39.11532661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) : 0.7360772E-01 (-0.2121439E-01) number of electron 63.9999955 magnetization augmentation part -0.6497008 magnetization Broyden mixing: rms(total) = 0.65504E+00 rms(broyden)= 0.65479E+00 rms(prec ) = 0.88931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4852 2.4875 2.0111 0.9466 0.9466 0.9412 0.3763 0.3763 0.5402 0.5402 0.3908 0.3908 0.3565 0.3565 0.3619 0.2330 0.2330 0.2744 0.2090 0.2090 0.1324 0.1324 0.1300 0.1300 0.1400 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.56787814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90208534 PAW double counting = 1708.50710864 -1608.34447413 entropy T*S EENTRO = -0.32441968 eigenvalues EBANDS = -525.93477116 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12652598 eV energy without entropy = -38.80210630 energy(sigma->0) = -39.01838608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2127560E-01 (-0.2482777E-01) number of electron 63.9999941 magnetization augmentation part -0.5801816 magnetization Broyden mixing: rms(total) = 0.28154E+00 rms(broyden)= 0.27986E+00 rms(prec ) = 0.38631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4887 2.5834 2.1107 0.9814 0.9814 0.8339 0.8339 0.3763 0.3763 0.3890 0.3890 0.3850 0.3850 0.3602 0.3602 0.2330 0.2330 0.2711 0.2209 0.2209 0.1947 0.1846 0.1324 0.1324 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.47068591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88957013 PAW double counting = 1710.32156455 -1610.15412117 entropy T*S EENTRO = -0.29963535 eigenvalues EBANDS = -526.02776577 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10525038 eV energy without entropy = -38.80561503 energy(sigma->0) = -39.00537193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1073259E-01 (-0.3121478E-02) number of electron 63.9999939 magnetization augmentation part -0.5063659 magnetization Broyden mixing: rms(total) = 0.14290E+00 rms(broyden)= 0.14272E+00 rms(prec ) = 0.19877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5300 3.1051 2.2065 1.0533 1.0533 0.9963 0.9963 0.3763 0.3763 0.3883 0.3883 0.4658 0.4658 0.4088 0.3500 0.3500 0.2330 0.2330 0.2803 0.2803 0.2123 0.2123 0.1324 0.1324 0.1587 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.02238413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84390116 PAW double counting = 1708.96528774 -1608.79403529 entropy T*S EENTRO = -0.29466354 eigenvalues EBANDS = -526.44991206 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11598296 eV energy without entropy = -38.82131943 energy(sigma->0) = -39.01776178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.1887420E-02 (-0.3513497E-02) number of electron 63.9999945 magnetization augmentation part -0.5776789 magnetization Broyden mixing: rms(total) = 0.15121E+00 rms(broyden)= 0.15096E+00 rms(prec ) = 0.20549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5563 3.4192 2.2734 1.4893 1.0142 1.0142 0.7603 0.7603 0.3763 0.3763 0.5876 0.3870 0.3870 0.3581 0.3581 0.3580 0.3580 0.2330 0.2330 0.3075 0.2717 0.2132 0.2132 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.14407825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83754598 PAW double counting = 1708.69475888 -1608.52402455 entropy T*S EENTRO = -0.32228360 eigenvalues EBANDS = -526.29561199 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11787038 eV energy without entropy = -38.79558679 energy(sigma->0) = -39.01044252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2463985E-02 (-0.4249364E-02) number of electron 63.9999939 magnetization augmentation part -0.5337824 magnetization Broyden mixing: rms(total) = 0.18185E+00 rms(broyden)= 0.18158E+00 rms(prec ) = 0.24824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5676 3.5683 2.3819 1.4578 1.0101 1.0101 0.8871 0.8871 0.3763 0.3763 0.5394 0.5394 0.3871 0.3871 0.3569 0.3569 0.3275 0.3275 0.2330 0.2330 0.3162 0.2697 0.2130 0.2130 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.05271803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83609832 PAW double counting = 1709.83667118 -1609.66394273 entropy T*S EENTRO = -0.29862022 eigenvalues EBANDS = -526.41364603 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12033437 eV energy without entropy = -38.82171415 energy(sigma->0) = -39.02079430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) : 0.3642808E-03 (-0.7195319E-03) number of electron 63.9999942 magnetization augmentation part -0.5738517 magnetization Broyden mixing: rms(total) = 0.14995E+00 rms(broyden)= 0.14992E+00 rms(prec ) = 0.20797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5995 3.7915 2.6076 1.5586 1.1543 0.9637 0.9637 0.8003 0.8003 0.7920 0.3763 0.3763 0.3867 0.3867 0.3578 0.3578 0.3791 0.3791 0.3266 0.3266 0.2330 0.2330 0.2651 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.21757860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84132215 PAW double counting = 1710.48253428 -1610.31198110 entropy T*S EENTRO = -0.30813496 eigenvalues EBANDS = -526.24195502 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11997009 eV energy without entropy = -38.81183513 energy(sigma->0) = -39.01725844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2708614E-02 (-0.1934645E-03) number of electron 63.9999942 magnetization augmentation part -0.5618250 magnetization Broyden mixing: rms(total) = 0.65103E-01 rms(broyden)= 0.65036E-01 rms(prec ) = 0.90157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6194 4.1502 2.5644 1.8349 0.9810 0.9810 1.0478 1.0478 1.0010 0.3763 0.3763 0.5494 0.5494 0.3867 0.3867 0.3582 0.3582 0.3610 0.3610 0.3341 0.3341 0.2330 0.2330 0.2673 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.15085732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83892098 PAW double counting = 1710.56812639 -1610.39725117 entropy T*S EENTRO = -0.30974854 eigenvalues EBANDS = -526.30227497 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11726147 eV energy without entropy = -38.80751293 energy(sigma->0) = -39.01401196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.1435154E-02 (-0.2345079E-03) number of electron 63.9999942 magnetization augmentation part -0.5417035 magnetization Broyden mixing: rms(total) = 0.42447E-01 rms(broyden)= 0.42288E-01 rms(prec ) = 0.58843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 4.4132 2.7050 2.1033 1.3691 0.9834 0.9834 0.9459 0.9459 0.6253 0.6253 0.3763 0.3763 0.3866 0.3866 0.4333 0.4333 0.3580 0.3580 0.3380 0.3273 0.3273 0.2330 0.2330 0.2668 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.04102530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83147532 PAW double counting = 1710.33484289 -1610.16265566 entropy T*S EENTRO = -0.30871044 eigenvalues EBANDS = -526.40844658 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11869663 eV energy without entropy = -38.80998619 energy(sigma->0) = -39.01579315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.4404066E-03 (-0.2627835E-04) number of electron 63.9999942 magnetization augmentation part -0.5477172 magnetization Broyden mixing: rms(total) = 0.22996E-01 rms(broyden)= 0.22987E-01 rms(prec ) = 0.32008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 4.7061 2.6650 2.1203 1.5599 0.9849 0.9849 0.9530 0.9530 0.6923 0.6923 0.3763 0.3763 0.3866 0.3866 0.5056 0.5056 0.4172 0.3578 0.3578 0.3414 0.3285 0.3285 0.2330 0.2330 0.2668 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.05233036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82987876 PAW double counting = 1710.40688767 -1610.23463636 entropy T*S EENTRO = -0.31062287 eigenvalues EBANDS = -526.39413702 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11913703 eV energy without entropy = -38.80851416 energy(sigma->0) = -39.01559608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.1589141E-03 (-0.1055793E-03) number of electron 63.9999943 magnetization augmentation part -0.5607325 magnetization Broyden mixing: rms(total) = 0.33427E-01 rms(broyden)= 0.33387E-01 rms(prec ) = 0.45309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6818 4.8085 2.9963 2.0046 1.8443 0.9801 0.9801 1.0494 1.0494 0.7310 0.7310 0.3763 0.3763 0.5892 0.5892 0.3866 0.3866 0.4251 0.4251 0.3580 0.3580 0.3448 0.3287 0.3287 0.2330 0.2330 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09328858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83132180 PAW double counting = 1710.46057297 -1610.28872189 entropy T*S EENTRO = -0.31462559 eigenvalues EBANDS = -526.35037780 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11929595 eV energy without entropy = -38.80467036 energy(sigma->0) = -39.01442075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.5625606E-04 (-0.4838816E-04) number of electron 63.9999942 magnetization augmentation part -0.5545334 magnetization Broyden mixing: rms(total) = 0.62553E-02 rms(broyden)= 0.61947E-02 rms(prec ) = 0.87603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 5.0001 3.1215 2.3158 1.7756 0.9811 0.9811 1.0738 0.9130 0.9130 0.7777 0.6618 0.6618 0.3763 0.3763 0.3866 0.3866 0.4424 0.4424 0.3579 0.3579 0.2330 0.2330 0.3569 0.3569 0.3291 0.3291 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.08260316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83133935 PAW double counting = 1710.49287601 -1610.32070476 entropy T*S EENTRO = -0.31200440 eigenvalues EBANDS = -526.36396587 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11923969 eV energy without entropy = -38.80723529 energy(sigma->0) = -39.01523823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8449029E-04 (-0.2565838E-05) number of electron 63.9999942 magnetization augmentation part -0.5559568 magnetization Broyden mixing: rms(total) = 0.23533E-02 rms(broyden)= 0.23392E-02 rms(prec ) = 0.32375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 5.4679 3.3540 2.3726 1.9027 1.3161 0.9829 0.9829 0.8769 0.8769 0.8123 0.8123 0.3763 0.3763 0.6275 0.6275 0.3866 0.3866 0.4413 0.4413 0.3580 0.3580 0.2330 0.2330 0.3285 0.3285 0.3502 0.3502 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.08874540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83175689 PAW double counting = 1710.48596045 -1610.31367163 entropy T*S EENTRO = -0.31245770 eigenvalues EBANDS = -526.35798994 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11932418 eV energy without entropy = -38.80686648 energy(sigma->0) = -39.01517162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.3375906E-04 (-0.1681684E-05) number of electron 63.9999943 magnetization augmentation part -0.5565592 magnetization Broyden mixing: rms(total) = 0.52025E-02 rms(broyden)= 0.51919E-02 rms(prec ) = 0.71116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 5.5226 3.4563 2.4565 1.9947 1.2758 1.0894 1.0894 0.9803 0.9803 0.8192 0.8192 0.3763 0.3763 0.6090 0.6090 0.3866 0.3866 0.4999 0.4387 0.4387 0.3579 0.3579 0.2330 0.2330 0.3287 0.3287 0.3484 0.3484 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09670680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83204371 PAW double counting = 1710.46637232 -1610.29410846 entropy T*S EENTRO = -0.31219272 eigenvalues EBANDS = -526.35058914 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11935794 eV energy without entropy = -38.80716522 energy(sigma->0) = -39.01529370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.3083536E-04 (-0.4645828E-05) number of electron 63.9999942 magnetization augmentation part -0.5562521 magnetization Broyden mixing: rms(total) = 0.12697E-01 rms(broyden)= 0.12689E-01 rms(prec ) = 0.17438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 5.5647 3.4276 2.4244 2.1168 1.1807 1.1807 0.9809 0.9809 0.9938 0.8674 0.8674 0.3763 0.3763 0.6518 0.6518 0.3866 0.3866 0.5518 0.4442 0.4442 0.3579 0.3579 0.2330 0.2330 0.3287 0.3287 0.3471 0.3471 0.2667 0.2912 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09408170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83182218 PAW double counting = 1710.42980621 -1610.25743728 entropy T*S EENTRO = -0.31202816 eigenvalues EBANDS = -526.35329318 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11938878 eV energy without entropy = -38.80736062 energy(sigma->0) = -39.01537939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) : 0.2437670E-04 (-0.3559120E-05) number of electron 63.9999942 magnetization augmentation part -0.5552377 magnetization Broyden mixing: rms(total) = 0.34711E-02 rms(broyden)= 0.34554E-02 rms(prec ) = 0.47296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7574 5.7459 3.3946 2.3926 2.3926 1.5231 1.1538 1.1538 0.9819 0.9819 0.9622 0.9622 0.6792 0.6792 0.3763 0.3763 0.5603 0.5603 0.3866 0.3866 0.4491 0.3580 0.3580 0.2330 0.2330 0.3871 0.3871 0.3284 0.3284 0.3540 0.3540 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.08882340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83161035 PAW double counting = 1710.38724391 -1610.21488557 entropy T*S EENTRO = -0.31213268 eigenvalues EBANDS = -526.35820015 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11936440 eV energy without entropy = -38.80723173 energy(sigma->0) = -39.01532018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.2359690E-04 (-0.3067518E-05) number of electron 63.9999943 magnetization augmentation part -0.5558723 magnetization Broyden mixing: rms(total) = 0.68742E-02 rms(broyden)= 0.68635E-02 rms(prec ) = 0.94612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 5.9721 3.8039 2.5915 1.9818 1.9818 1.2099 1.2099 0.9812 0.9812 1.0411 1.0411 0.7078 0.7078 0.3763 0.3763 0.5994 0.5994 0.3866 0.3866 0.5133 0.3580 0.3580 0.4435 0.4115 0.4115 0.2330 0.2330 0.3285 0.3285 0.3461 0.3461 0.2667 0.2131 0.2131 0.1324 0.1324 0.0791 0.0791 0.1601 0.1300 0.1300 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09032695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83176620 PAW double counting = 1710.35802227 -1610.18571285 entropy T*S EENTRO = -0.31261517 eigenvalues EBANDS = -526.35634464 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11938800 eV energy without entropy = -38.80677282 energy(sigma->0) = -39.01518294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.2686498E-05 (-0.1518466E-05) number of electron 63.9999943 magnetization augmentation part -0.5558723 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09479271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83191298 PAW double counting = 1710.36402176 -1610.19172508 entropy T*S EENTRO = -0.31254919 eigenvalues EBANDS = -526.35207621 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11938531 eV energy without entropy = -38.80683612 energy(sigma->0) = -39.01520225 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8355 2 -74.0394 3 -74.1420 4 -96.2502 5 -95.8710 6 -96.0792 7 -95.5936 8 -94.7816 9 -95.6611 10 -79.0372 11 -40.0481 12 -40.6833 13 -39.8708 14 -40.7703 15 -40.0393 16 -40.3203 17 -40.3537 18 -40.8760 19 -40.3807 20 -42.9845 21 -40.8359 22 -40.9163 23 -40.9095 24 -40.3162 25 -41.0037 26 -40.7824 27 -41.0446 28 -40.5703 29 -41.0179 E-fermi : -4.8715 XC(G=0): -3.1460 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7871 2.00000 2 -16.5666 2.00000 3 -16.3724 2.00000 4 -16.3537 2.00000 5 -13.0160 2.00000 6 -11.7582 2.00000 7 -11.6517 2.00000 8 -11.6284 2.00000 9 -11.5828 2.00000 10 -11.0222 2.00000 11 -7.2606 2.00000 12 -7.1569 2.00000 13 -6.7149 2.00000 14 -6.5600 2.00000 15 -6.4390 2.00000 16 -6.3429 2.00000 17 -5.9940 2.00000 18 -5.6698 2.00000 19 -5.5500 2.00002 20 -5.3692 2.00244 21 -5.2959 2.01058 22 -5.2379 2.02646 23 -5.1790 2.05189 24 -5.0830 2.06023 25 -5.0525 2.02450 26 -5.0260 1.96520 27 -4.9922 1.84310 28 -4.9804 1.78720 29 -4.9377 1.52775 30 -4.9136 1.34729 31 -4.9003 1.24054 32 -4.8877 1.13662 33 -4.8591 0.89525 34 -4.8501 0.82009 35 -4.8253 0.61983 36 -4.8140 0.53494 37 -4.7733 0.26952 38 -4.7532 0.16751 39 -4.6539 -0.06405 40 -4.6184 -0.07043 41 -4.5257 -0.03461 42 -4.4242 -0.00692 43 -4.3378 -0.00105 44 -4.2603 -0.00014 45 -4.1806 -0.00001 46 -4.0281 -0.00000 47 -3.9582 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7870 2.00000 2 -16.5665 2.00000 3 -16.3724 2.00000 4 -16.3537 2.00000 5 -13.0159 2.00000 6 -11.7582 2.00000 7 -11.6520 2.00000 8 -11.6281 2.00000 9 -11.5828 2.00000 10 -11.0222 2.00000 11 -7.2614 2.00000 12 -7.1571 2.00000 13 -6.7146 2.00000 14 -6.5588 2.00000 15 -6.4409 2.00000 16 -6.3407 2.00000 17 -5.9973 2.00000 18 -5.6646 2.00000 19 -5.5600 2.00001 20 -5.3539 2.00341 21 -5.3180 2.00703 22 -5.2159 2.03520 23 -5.1641 2.05855 24 -5.0844 2.06115 25 -5.0674 2.04567 26 -5.0172 1.93869 27 -5.0065 1.90146 28 -4.9493 1.60626 29 -4.9197 1.39513 30 -4.9125 1.33913 31 -4.9013 1.24862 32 -4.8745 1.02529 33 -4.8675 0.96637 34 -4.8559 0.86803 35 -4.8364 0.70778 36 -4.8127 0.52547 37 -4.7723 0.26397 38 -4.7578 0.18932 39 -4.6728 -0.04893 40 -4.6330 -0.07058 41 -4.5459 -0.04355 42 -4.4186 -0.00620 43 -4.3386 -0.00108 44 -4.2575 -0.00013 45 -4.1765 -0.00001 46 -4.0299 -0.00000 47 -3.9629 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7870 2.00000 2 -16.5665 2.00000 3 -16.3724 2.00000 4 -16.3537 2.00000 5 -13.0159 2.00000 6 -11.7581 2.00000 7 -11.6519 2.00000 8 -11.6284 2.00000 9 -11.5828 2.00000 10 -11.0222 2.00000 11 -7.2604 2.00000 12 -7.1570 2.00000 13 -6.7145 2.00000 14 -6.5597 2.00000 15 -6.4389 2.00000 16 -6.3422 2.00000 17 -5.9937 2.00000 18 -5.6714 2.00000 19 -5.5504 2.00002 20 -5.3699 2.00240 21 -5.2967 2.01043 22 -5.2159 2.03521 23 -5.1525 2.06319 24 -5.1239 2.07051 25 -5.0807 2.05854 26 -5.0328 1.98344 27 -4.9852 1.81077 28 -4.9536 1.63431 29 -4.9413 1.55257 30 -4.9315 1.48349 31 -4.9072 1.29692 32 -4.8864 1.12520 33 -4.8563 0.87154 34 -4.8378 0.71887 35 -4.8270 0.63344 36 -4.7921 0.38294 37 -4.7707 0.25526 38 -4.7545 0.17375 39 -4.6518 -0.06515 40 -4.6193 -0.07053 41 -4.5307 -0.03674 42 -4.4255 -0.00709 43 -4.3406 -0.00113 44 -4.2609 -0.00014 45 -4.1815 -0.00001 46 -4.0313 -0.00000 47 -3.9703 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7869 2.00000 2 -16.5665 2.00000 3 -16.3724 2.00000 4 -16.3537 2.00000 5 -13.0159 2.00000 6 -11.7581 2.00000 7 -11.6522 2.00000 8 -11.6281 2.00000 9 -11.5828 2.00000 10 -11.0222 2.00000 11 -7.2612 2.00000 12 -7.1572 2.00000 13 -6.7142 2.00000 14 -6.5586 2.00000 15 -6.4408 2.00000 16 -6.3402 2.00000 17 -5.9971 2.00000 18 -5.6659 2.00000 19 -5.5605 2.00001 20 -5.3507 2.00364 21 -5.3174 2.00711 22 -5.1834 2.04989 23 -5.1611 2.05981 24 -5.1283 2.06993 25 -5.0808 2.05856 26 -5.0388 1.99766 27 -4.9665 1.71203 28 -4.9533 1.63183 29 -4.9252 1.43669 30 -4.9180 1.38147 31 -4.9023 1.25692 32 -4.8797 1.06940 33 -4.8601 0.90327 34 -4.8506 0.82364 35 -4.8303 0.65964 36 -4.8071 0.48487 37 -4.7648 0.22389 38 -4.7584 0.19222 39 -4.6709 -0.05084 40 -4.6334 -0.07054 41 -4.5499 -0.04536 42 -4.4189 -0.00625 43 -4.3415 -0.00115 44 -4.2578 -0.00013 45 -4.1773 -0.00001 46 -4.0347 -0.00000 47 -3.9567 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000 16.715 20.074 -0.000 0.001 0.000 0.001 -0.002 0.001 -0.000 -0.000 -7.353 0.002 0.000 -10.199 0.002 0.001 0.001 0.001 0.002 -7.355 0.003 0.002 -10.202 0.004 0.000 0.000 0.000 0.003 -7.338 0.001 0.004 -10.176 0.001 0.001 -10.199 0.002 0.001 -13.498 0.003 0.001 -0.002 -0.002 0.002 -10.202 0.004 0.003 -13.503 0.006 0.000 0.001 0.001 0.004 -10.176 0.001 0.006 -13.463 total augmentation occupancy for first ion, spin component: 1 2.800 -0.457 -0.079 0.238 -0.002 0.014 -0.032 -0.000 -0.457 0.183 0.102 -0.314 0.005 -0.013 0.031 -0.001 -0.079 0.102 1.108 -0.051 0.053 -0.049 0.031 -0.022 0.238 -0.314 -0.051 1.171 0.000 0.031 -0.090 0.010 -0.002 0.005 0.053 0.000 1.269 -0.022 0.010 -0.057 0.014 -0.013 -0.049 0.031 -0.022 0.003 -0.004 0.002 -0.032 0.031 0.031 -0.090 0.010 -0.004 0.009 -0.001 -0.000 -0.001 -0.022 0.010 -0.057 0.002 -0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.23964 102.71637 -319.48901 3.23594 -57.19542 11.05584 Hartree 352.39569 661.56513 280.90243 -4.46671 -54.88241 -0.67174 E(xc) -195.21402 -195.42751 -195.24125 -0.10590 -0.39350 -0.04181 Local -747.11198 -1392.04224 -591.75220 -5.20204 109.92473 -14.40264 n-local 165.74326 172.14799 164.21221 3.22546 4.73274 1.67179 augment -33.36423 -34.18058 -32.83778 -0.63289 -0.45470 -0.19778 Kinetic 665.66258 655.18176 662.24881 8.21389 5.85331 3.44361 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.6590436 -24.5697986 -26.4874964 4.2677685 7.5847530 0.8572659 in kB -19.7743126 -18.2246178 -19.6470677 3.1656120 5.6259811 0.6358759 external PRESSURE = -19.2153327 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.144E+02 0.684E+00 0.181E+02 -.138E+02 0.206E+01 -.269E+02 -.916E-02 -.413E+01 0.134E+02 0.174E-02 0.394E-02 -.484E-02 0.174E+02 0.197E+02 -.237E+02 -.155E+02 -.223E+02 0.262E+02 -.303E+01 0.409E+01 -.360E+01 0.164E-02 -.151E-02 -.331E-02 -.135E+02 -.135E+02 0.862E+01 0.129E+02 0.145E+02 -.828E+01 0.131E+01 -.174E+01 -.685E+00 -.542E-02 0.824E-03 -.565E-03 -.322E+00 -.120E+02 -.241E+02 0.117E+01 0.124E+02 0.259E+02 -.151E+01 -.634E+00 -.294E+01 0.261E-02 -.108E-02 -.384E-02 -.264E+02 0.242E+01 0.224E+02 0.225E+02 -.451E+01 -.208E+02 0.527E+01 0.300E+01 -.268E+01 0.154E-03 0.494E-02 -.358E-02 -.234E+02 -.473E+01 -.165E+02 0.250E+02 0.547E+01 0.173E+02 -.246E+01 -.114E+01 -.114E+01 0.177E-03 0.209E-02 -.147E-02 -.300E+02 0.175E+01 -.418E+02 0.303E+02 -.247E+01 0.450E+02 -.139E+01 0.877E+00 -.516E+01 -.122E-02 0.113E-02 -.121E-02 0.381E+02 0.263E+02 0.171E+02 -.401E+02 -.294E+02 -.139E+02 -.188E+01 -.333E+01 -.812E+01 -.204E-03 0.162E-02 -.266E-02 0.214E+02 -.150E+02 0.200E+02 -.238E+02 0.174E+02 -.189E+02 0.413E+01 -.418E+01 -.186E+01 0.380E-02 -.651E-02 0.125E-02 -.103E+02 0.165E+02 0.214E+02 0.111E+02 -.173E+02 -.212E+02 -.112E+01 0.118E+01 -.230E+00 0.622E-02 -.246E-02 -.131E-02 -.197E+01 0.283E+01 0.120E+02 0.194E+01 -.296E+01 -.118E+02 -.868E+00 0.153E+01 0.223E+00 0.223E-02 -.559E-02 0.259E-02 -.300E+01 -.144E+01 0.243E+01 0.295E+01 0.139E+01 -.236E+01 0.135E-02 0.146E-01 -.831E-02 -.580E-03 -.112E-02 0.143E-02 -.132E+02 -.359E+01 0.128E+02 0.125E+02 0.312E+01 -.121E+02 -.942E+00 -.651E+00 0.795E+00 0.117E-03 0.233E-02 -.682E-04 0.966E+01 -.318E+01 -.898E+01 -.979E+01 0.244E+01 0.848E+01 0.236E-02 -.607E-01 -.138E+00 -.783E-03 0.139E-02 0.326E-04 -.194E+01 0.171E+00 -.576E+00 0.183E+01 -.172E+00 0.892E+00 -.325E-01 0.390E-01 0.824E-01 0.537E-03 -.115E-03 0.130E-02 -.935E+01 -.113E+01 0.402E+01 0.902E+01 0.123E+01 -.403E+01 -.956E-01 0.107E+00 0.222E-01 -.440E-03 -.207E-02 0.627E-03 -.444E+01 -.322E+00 -.409E+01 0.471E+01 0.424E+00 0.408E+01 0.288E-01 -.224E-01 0.294E-01 0.382E-03 -.642E-03 -.186E-02 0.354E+01 0.194E+01 -.391E+01 -.334E+01 -.162E+01 0.380E+01 0.102E-01 0.666E-01 -.710E-02 -.654E-03 -.148E-04 -.137E-03 0.657E+01 -.103E+01 0.439E+01 -.604E+01 0.111E+01 -.369E+01 0.697E-01 -.683E-01 0.215E+00 0.221E-02 0.111E-02 -.242E-02 -.207E+01 -.175E+02 -.125E+02 0.769E+01 0.280E+02 0.186E+02 -.192E+01 -.378E+01 -.244E+01 0.445E-04 0.545E-04 -.893E-03 -.559E+00 -.424E+01 0.174E+01 0.612E+00 0.372E+01 -.199E+01 0.811E-01 -.148E+00 0.298E-01 -.264E-02 0.118E-02 -.561E-03 0.332E+01 -.268E+01 0.122E+02 -.323E+01 0.221E+01 -.115E+02 0.542E-01 -.114E+00 0.311E+00 0.416E-05 0.541E-03 -.113E-03 0.117E+02 0.121E+02 -.214E+02 -.109E+02 -.107E+02 0.192E+02 0.444E+00 0.586E+00 -.703E+00 0.488E-03 0.168E-02 -.519E-03 0.768E+01 -.299E+01 -.698E+01 -.731E+01 0.299E+01 0.695E+01 0.609E-01 -.793E-01 -.741E-02 -.432E-03 -.759E-03 -.409E-03 0.152E+02 -.349E+01 0.798E+01 -.145E+02 0.265E+01 -.651E+01 0.172E+00 -.151E+00 0.265E+00 -.197E-02 0.274E-02 -.257E-02 -.398E+01 -.218E+01 -.837E+00 0.362E+01 0.424E+00 0.915E+00 -.119E+00 -.312E+00 0.221E-01 -.641E-04 -.921E-03 -.806E-03 -.296E+01 0.447E+01 -.243E+01 0.311E+01 -.289E+01 0.245E+01 0.602E-01 0.363E+00 0.142E-01 -.129E-03 -.926E-03 -.132E-02 0.422E+01 0.334E+01 0.901E+01 -.453E+01 -.256E+01 -.874E+01 -.248E-01 0.109E+00 0.798E-01 0.176E-03 0.527E-03 -.133E-03 -.210E+01 0.540E+01 0.773E+01 0.194E+01 -.471E+01 -.726E+01 -.311E-01 0.550E-01 0.432E-01 -.128E-02 0.230E-02 0.135E-02 ----------------------------------------------------------------------------------------------- 0.373E+01 0.853E+01 0.142E+02 -.251E-13 -.151E-13 0.142E-13 -.374E+01 -.853E+01 -.142E+02 0.671E-02 0.467E-02 -.260E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.12984 11.78254 7.70139 0.574939 -1.387146 4.641632 14.43805 7.85449 9.36175 -1.069653 1.506268 -1.114898 7.24716 4.86176 5.22183 0.652256 -0.757686 -0.344429 1.19291 3.81926 9.31665 -0.664753 -0.231343 -1.148216 3.76698 0.74299 5.89767 1.368761 0.906561 -0.991122 6.49530 1.45944 10.04325 -0.851472 -0.401483 -0.343415 2.94117 0.08727 9.79027 -1.138621 0.165765 -1.975911 11.96762 1.39235 7.02401 -3.907970 -6.447246 -4.976436 0.44709 9.11121 3.96302 1.678443 -1.784515 -0.713199 1.95421 5.55383 4.65762 -0.299430 0.347182 -0.036924 1.29594 7.52044 3.71516 -0.894136 1.400198 0.449096 7.56992 7.88902 2.08608 -0.049015 -0.029588 0.071202 5.11474 1.62864 4.77974 -1.616381 -1.115339 1.472774 12.61106 10.76167 9.75768 -0.127834 -0.799901 -0.641366 1.68605 9.67274 0.69944 -0.144531 0.038338 0.399739 4.09204 8.93921 4.06289 -0.427547 0.201833 0.014189 4.45714 6.62110 8.85179 0.304197 0.078781 0.014995 10.07773 9.10377 10.00237 0.212660 0.385248 -0.119351 14.85028 3.85669 6.41745 0.597203 0.019283 0.908463 12.47183 2.35247 7.62508 3.702086 6.764032 3.726966 10.11149 3.76264 5.55967 0.131343 -0.664467 -0.221586 11.76341 2.19334 4.43541 0.142869 -0.585839 1.048762 0.48011 10.86856 9.02478 1.297362 1.951687 -2.823329 12.30958 4.21635 9.34892 0.423489 -0.076505 -0.034781 13.32561 9.35299 8.26363 0.900170 -0.985557 1.737590 7.46290 9.75529 8.87426 -0.480875 -2.074248 0.098742 6.88127 7.90471 8.84079 0.207679 1.946390 0.032848 12.85975 0.05714 4.18291 -0.328200 0.883556 0.350371 8.47818 2.36697 3.77143 -0.193038 0.745742 0.517593 ----------------------------------------------------------------------------------- total drift: -0.002013 0.000892 0.000821 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.1193853114 eV energy without entropy= -38.8068361173 energy(sigma->0) = -39.01520225 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.118E+02 g(Stress)= 0.000E+00 Reset! Starting new Quasi-Newton update for ions -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4152945E+01 (-0.3820005E+02) number of electron 63.9999997 magnetization augmentation part -0.3336562 magnetization free energy = -0.432723331218E+02 energy without entropy= -0.429661606704E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.9442195E+01 (-0.4371719E+01) number of electron 64.0000026 magnetization augmentation part -1.7064890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1916 0.1916 free energy = -0.527145282907E+02 energy without entropy= -0.526715379429E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) : 0.3873358E+01 (-0.1003909E+01) number of electron 63.9999968 magnetization augmentation part -0.5493634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2383 0.3595 0.1172 free energy = -0.488411707093E+02 energy without entropy= -0.488248901839E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1202212E+01 (-0.2082739E+01) number of electron 63.9999999 magnetization augmentation part 0.2996473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2643 0.5606 0.1161 0.1161 free energy = -0.476389582812E+02 energy without entropy= -0.476319731458E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) : 0.2575924E+00 (-0.9980553E+00) number of electron 63.9999986 magnetization augmentation part -0.5301054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2442 0.6306 0.1301 0.1301 0.0862 free energy = -0.473813658804E+02 energy without entropy= -0.472301194359E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) : 0.2420790E+01 (-0.4665675E+00) number of electron 63.9999977 magnetization augmentation part -0.3204253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2302 0.5176 0.3253 0.1177 0.1177 0.0724 free energy = -0.449605762074E+02 energy without entropy= -0.449532153220E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) : 0.6053633E+00 (-0.1033797E+00) number of electron 63.9999987 magnetization augmentation part -0.5590925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2901 0.6283 0.6283 0.1742 0.1214 0.1214 0.0672 free energy = -0.443552128882E+02 energy without entropy= -0.440892371650E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.2045044E+00 (-0.1343947E+00) number of electron 64.0000013 magnetization augmentation part -0.8123656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2694 0.6736 0.6736 0.1420 0.1420 0.1262 0.0709 0.0575 free energy = -0.445597172896E+02 energy without entropy= -0.442894946628E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.2280219E+00 (-0.5944318E-01) number of electron 63.9999997 magnetization augmentation part -0.6806184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3102 0.8620 0.8620 0.2030 0.2030 0.1149 0.1149 0.0723 0.0497 free energy = -0.443316954274E+02 energy without entropy= -0.439510763637E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1125584E+00 (-0.1123201E+00) number of electron 64.0000017 magnetization augmentation part -0.6897240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3276 0.9821 0.9821 0.2910 0.2162 0.1233 0.1233 0.1126 0.0714 0.0466 free energy = -0.444442537863E+02 energy without entropy= -0.441463275220E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.8303159E-01 (-0.8189743E-01) number of electron 63.9999991 magnetization augmentation part -0.3168833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3590 1.1803 1.1803 0.2987 0.2553 0.2553 0.1148 0.1148 0.0722 0.0722 0.0466 free energy = -0.443612221973E+02 energy without entropy= -0.440731092681E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.8237191E-02 (-0.6012443E-01) number of electron 63.9999994 magnetization augmentation part -0.5022386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3962 1.4078 1.4078 0.3788 0.3788 0.1825 0.1825 0.1147 0.1147 0.0721 0.0721 0.0464 free energy = -0.443694593881E+02 energy without entropy= -0.440507353890E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1352934E-01 (-0.4529071E-01) number of electron 63.9999999 magnetization augmentation part -0.6351152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4363 2.3542 0.9809 0.4601 0.4601 0.2170 0.2170 0.1145 0.1145 0.1258 0.0725 0.0725 0.0464 free energy = -0.443559300458E+02 energy without entropy= -0.439675038876E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2581211E-01 (-0.4228783E-01) number of electron 63.9999991 magnetization augmentation part -0.4577878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4319 2.4682 0.9478 0.5108 0.5108 0.2203 0.2088 0.2088 0.1149 0.1149 0.1188 0.0723 0.0723 0.0464 free energy = -0.443301179407E+02 energy without entropy= -0.440214074832E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3252516E-02 (-0.2053792E-01) number of electron 64.0000000 magnetization augmentation part -0.6253057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4370 2.5163 0.9148 0.6279 0.6279 0.2602 0.2602 0.2285 0.1514 0.1144 0.1144 0.1111 0.0724 0.0724 0.0464 free energy = -0.443333704565E+02 energy without entropy= -0.439396755990E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1492325E-01 (-0.5706716E-02) number of electron 63.9999996 magnetization augmentation part -0.5145964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4600 2.5959 0.9045 0.8187 0.8187 0.3188 0.3188 0.2195 0.2195 0.1530 0.1144 0.1144 0.1125 0.0724 0.0724 0.0464 free energy = -0.443184472093E+02 energy without entropy= -0.439569946313E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 17) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1266723E-01 (-0.6826143E-02) number of electron 64.0000001 magnetization augmentation part -0.6029973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4608 2.6140 0.9310 0.9310 0.8754 0.3569 0.3569 0.2280 0.2280 0.1761 0.1144 0.1144 0.1433 0.1117 0.0724 0.0724 0.0464 free energy = -0.443311144404E+02 energy without entropy= -0.439481851346E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 18) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) : 0.1501588E-01 (-0.4083273E-02) number of electron 63.9999997 magnetization augmentation part -0.5284622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4663 2.5949 1.0517 1.0517 0.7757 0.5258 0.3238 0.3238 0.2152 0.2152 0.1768 0.1144 0.1144 0.1408 0.1117 0.0724 0.0724 0.0464 free energy = -0.443160985620E+02 energy without entropy= -0.439535291880E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2686083E-02 (-0.2061344E-02) number of electron 63.9999994 magnetization augmentation part -0.4993498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4902 2.6289 1.2489 1.2489 0.7163 0.7163 0.4010 0.3120 0.2708 0.2217 0.2217 0.1144 0.1144 0.1615 0.1435 0.1118 0.0724 0.0724 0.0464 free energy = -0.443187846452E+02 energy without entropy= -0.439728214157E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 20) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.4313965E-03 (-0.1358915E-02) number of electron 63.9999995 magnetization augmentation part -0.5439421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4980 2.6214 1.3067 1.3067 0.7372 0.7372 0.5897 0.3391 0.3391 0.2218 0.2218 0.2047 0.1144 0.1144 0.0464 0.0724 0.0724 0.1615 0.1432 0.1118 free energy = -0.443183532488E+02 energy without entropy= -0.439606286936E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 21) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.1368018E-02 (-0.4549604E-03) number of electron 63.9999997 magnetization augmentation part -0.5592586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5117 2.6293 1.3839 1.3839 0.9056 0.9056 0.4861 0.4861 0.2870 0.2870 0.2224 0.2224 0.2001 0.1144 0.1144 0.0464 0.0724 0.0724 0.1602 0.1435 0.1118 free energy = -0.443197212670E+02 energy without entropy= -0.439560930858E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 22) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) : 0.7590687E-03 (-0.1315139E-02) number of electron 63.9999994 magnetization augmentation part -0.5197968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5371 2.6656 1.5342 1.5342 0.9932 0.9932 0.5615 0.5615 0.3577 0.3577 0.2249 0.2249 0.2380 0.1956 0.1144 0.1144 0.0464 0.0724 0.0724 0.1607 0.1431 0.1118 free energy = -0.443189621983E+02 energy without entropy= -0.439699462470E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 23) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1671564E-03 (-0.8071779E-03) number of electron 63.9999996 magnetization augmentation part -0.5529343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5514 2.7308 1.9559 1.1533 1.1415 1.1415 0.6169 0.6169 0.3750 0.3750 0.2873 0.2504 0.2275 0.2275 0.1957 0.1144 0.1144 0.0464 0.0724 0.0724 0.1605 0.1432 0.1118 free energy = -0.443191293547E+02 energy without entropy= -0.439580718643E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 24) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) : 0.9050181E-04 (-0.3769703E-03) number of electron 63.9999995 magnetization augmentation part -0.5272926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5643 2.8392 2.1357 1.1770 1.1410 1.1410 0.6790 0.6790 0.4270 0.4270 0.3103 0.3103 0.2266 0.2266 0.2284 0.1953 0.1144 0.1144 0.0464 0.0724 0.0724 0.1118 0.1605 0.1431 free energy = -0.443190388529E+02 energy without entropy= -0.439656924634E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 25) --------------------------------------- eigenvalue-minimisations : 386 total energy-change (2. order) : 0.1046037E-04 (-0.1153708E-03) number of electron 63.9999996 magnetization augmentation part -0.5432955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 3.0096 2.4152 1.4036 1.4036 0.9139 0.9139 0.8431 0.5055 0.5055 0.3771 0.3055 0.3055 0.2263 0.2263 0.2267 0.0464 0.1144 0.1144 0.0724 0.0724 0.1954 0.1118 0.1605 0.1432 free energy = -0.443190283925E+02 energy without entropy= -0.439611434023E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 26) --------------------------------------- eigenvalue-minimisations : 259 total energy-change (2. order) :-0.3355355E-04 (-0.8334084E-05) number of electron 63.9999995 magnetization augmentation part -0.5392245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6375 3.2212 2.5310 1.5661 1.5661 0.9341 0.9341 0.8572 0.5988 0.5988 0.4062 0.4062 0.3036 0.3036 0.2264 0.2264 0.2270 0.0464 0.1144 0.1144 0.0724 0.0724 0.1954 0.1118 0.1605 0.1432 free energy = -0.443190619461E+02 energy without entropy= -0.439621462328E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 27) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.2565651E-04 (-0.2603330E-05) number of electron 63.9999995 magnetization augmentation part -0.5370971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6613 3.5399 2.5895 1.6298 1.6298 1.0497 1.0497 0.7530 0.7530 0.5880 0.4776 0.4403 0.3706 0.3058 0.3058 0.2264 0.2264 0.2272 0.0464 0.1144 0.1144 0.0724 0.0724 0.1954 0.1118 0.1605 0.1432 free energy = -0.443190876026E+02 energy without entropy= -0.439627470936E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 28) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.6316478E-05 (-0.4249527E-05) number of electron 63.9999995 magnetization augmentation part -0.5370971 magnetization free energy = -0.443190939191E+02 energy without entropy= -0.439619435697E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.4394 2 -73.9543 3 -74.0841 4 -96.2341 5 -95.6589 6 -96.0224 7 -95.3868 8 -95.4877 9 -95.3178 10 -78.9531 11 -40.2062 12 -40.6033 13 -40.2139 14 -40.7049 15 -39.9481 16 -40.1941 17 -40.2581 18 -40.7930 19 -40.3322 20 -40.0685 21 -40.9792 22 -40.8129 23 -40.9082 24 -40.6303 25 -40.8391 26 -40.7298 27 -40.9532 28 -40.5378 29 -40.9779 E-fermi : -4.8231 XC(G=0): -3.1278 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7203 2.00000 2 -17.0672 2.00000 3 -16.3370 2.00000 4 -16.3229 2.00000 5 -11.9255 2.00000 6 -11.8039 2.00000 7 -11.6865 2.00000 8 -11.5585 2.00000 9 -11.2405 2.00000 10 -10.8747 2.00000 11 -7.7346 2.00000 12 -6.8544 2.00000 13 -6.8032 2.00000 14 -6.7356 2.00000 15 -6.7241 2.00000 16 -6.6291 2.00000 17 -6.2839 2.00000 18 -5.8962 2.00000 19 -5.6932 2.00000 20 -5.3913 2.00044 21 -5.3219 2.00238 22 -5.2390 2.01226 23 -5.1368 2.04904 24 -5.1132 2.05958 25 -4.9890 1.99445 26 -4.9611 1.91272 27 -4.9346 1.80009 28 -4.9092 1.65937 29 -4.8859 1.50371 30 -4.8718 1.39886 31 -4.8571 1.28351 32 -4.8381 1.12656 33 -4.8173 0.95072 34 -4.8085 0.87677 35 -4.7798 0.64293 36 -4.7634 0.51899 37 -4.7254 0.27241 38 -4.7060 0.17334 39 -4.6067 -0.06332 40 -4.5843 -0.07061 41 -4.4676 -0.03062 42 -4.3899 -0.00901 43 -4.2908 -0.00109 44 -4.2250 -0.00020 45 -4.1668 -0.00004 46 -3.8589 -0.00000 47 -3.7842 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7202 2.00000 2 -17.0671 2.00000 3 -16.3369 2.00000 4 -16.3229 2.00000 5 -11.9255 2.00000 6 -11.8039 2.00000 7 -11.6865 2.00000 8 -11.5585 2.00000 9 -11.2405 2.00000 10 -10.8748 2.00000 11 -7.7350 2.00000 12 -6.8563 2.00000 13 -6.8037 2.00000 14 -6.7359 2.00000 15 -6.7213 2.00000 16 -6.6244 2.00000 17 -6.2888 2.00000 18 -5.8952 2.00000 19 -5.6968 2.00000 20 -5.4049 2.00031 21 -5.3212 2.00242 22 -5.1979 2.02351 23 -5.1434 2.04598 24 -5.1281 2.05303 25 -4.9794 1.97031 26 -4.9508 1.87316 27 -4.9366 1.80995 28 -4.9016 1.61129 29 -4.8776 1.44283 30 -4.8610 1.31490 31 -4.8495 1.22148 32 -4.8343 1.09502 33 -4.8237 1.00509 34 -4.8156 0.93637 35 -4.7903 0.72654 36 -4.7655 0.53429 37 -4.7316 0.30831 38 -4.7142 0.21320 39 -4.6308 -0.04133 40 -4.5713 -0.07058 41 -4.4812 -0.03629 42 -4.3903 -0.00910 43 -4.2910 -0.00110 44 -4.2247 -0.00020 45 -4.1649 -0.00003 46 -3.8605 -0.00000 47 -3.7875 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7202 2.00000 2 -17.0671 2.00000 3 -16.3369 2.00000 4 -16.3229 2.00000 5 -11.9254 2.00000 6 -11.8039 2.00000 7 -11.6866 2.00000 8 -11.5585 2.00000 9 -11.2405 2.00000 10 -10.8747 2.00000 11 -7.7344 2.00000 12 -6.8547 2.00000 13 -6.8028 2.00000 14 -6.7355 2.00000 15 -6.7240 2.00000 16 -6.6288 2.00000 17 -6.2835 2.00000 18 -5.8967 2.00000 19 -5.6936 2.00000 20 -5.3919 2.00043 21 -5.3223 2.00236 22 -5.2332 2.01353 23 -5.1182 2.05744 24 -5.0802 2.06987 25 -5.0615 2.07058 26 -4.9742 1.95569 27 -4.9172 1.70691 28 -4.9018 1.61214 29 -4.8917 1.54455 30 -4.8764 1.43354 31 -4.8626 1.32747 32 -4.8389 1.13311 33 -4.8247 1.01369 34 -4.8094 0.88462 35 -4.7648 0.52884 36 -4.7435 0.38183 37 -4.7215 0.25105 38 -4.7054 0.17050 39 -4.6059 -0.06377 40 -4.5836 -0.07068 41 -4.4700 -0.03160 42 -4.3912 -0.00924 43 -4.2932 -0.00116 44 -4.2261 -0.00020 45 -4.1672 -0.00004 46 -3.8645 -0.00000 47 -3.7923 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7201 2.00000 2 -17.0671 2.00000 3 -16.3369 2.00000 4 -16.3228 2.00000 5 -11.9255 2.00000 6 -11.8039 2.00000 7 -11.6866 2.00000 8 -11.5585 2.00000 9 -11.2405 2.00000 10 -10.8748 2.00000 11 -7.7350 2.00000 12 -6.8566 2.00000 13 -6.8033 2.00000 14 -6.7358 2.00000 15 -6.7212 2.00000 16 -6.6242 2.00000 17 -6.2884 2.00000 18 -5.8957 2.00000 19 -5.6972 2.00000 20 -5.4050 2.00031 21 -5.3192 2.00253 22 -5.1946 2.02464 23 -5.1299 2.05224 24 -5.0840 2.06916 25 -5.0786 2.07012 26 -4.9374 1.81386 27 -4.9172 1.70697 28 -4.9064 1.64161 29 -4.8799 1.46029 30 -4.8680 1.36943 31 -4.8479 1.20840 32 -4.8382 1.12765 33 -4.8321 1.07642 34 -4.8047 0.84549 35 -4.7805 0.64861 36 -4.7626 0.51305 37 -4.7207 0.24710 38 -4.7132 0.20793 39 -4.6302 -0.04200 40 -4.5712 -0.07056 41 -4.4823 -0.03675 42 -4.3908 -0.00918 43 -4.2934 -0.00116 44 -4.2252 -0.00020 45 -4.1652 -0.00003 46 -3.8657 -0.00000 47 -3.7818 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.874 16.660 0.000 0.000 0.001 0.003 -0.005 0.002 16.660 20.007 0.000 -0.000 0.001 0.003 -0.007 0.002 0.000 0.000 -7.304 -0.003 0.002 -10.120 -0.004 0.003 0.000 -0.000 -0.003 -7.298 0.002 -0.004 -10.111 0.003 0.001 0.001 0.002 0.002 -7.293 0.003 0.003 -10.103 0.003 0.003 -10.120 -0.004 0.003 -13.374 -0.006 0.004 -0.005 -0.007 -0.004 -10.111 0.003 -0.006 -13.360 0.005 0.002 0.002 0.003 0.003 -10.103 0.004 0.005 -13.348 total augmentation occupancy for first ion, spin component: 1 3.343 -0.819 -0.234 0.490 -0.098 0.052 -0.094 0.024 -0.819 0.381 0.239 -0.547 0.083 -0.037 0.073 -0.016 -0.234 0.239 1.236 -0.174 0.142 -0.092 0.055 -0.048 0.490 -0.547 -0.174 1.421 -0.057 0.056 -0.145 0.026 -0.098 0.083 0.142 -0.057 1.371 -0.047 0.025 -0.106 0.052 -0.037 -0.092 0.056 -0.047 0.009 -0.009 0.007 -0.094 0.073 0.055 -0.145 0.025 -0.009 0.018 -0.004 0.024 -0.016 -0.048 0.026 -0.106 0.007 -0.004 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -227.00567 106.45499 -322.81141 5.53547 -76.76779 7.58647 Hartree 361.81349 671.41511 280.82456 0.48386 -59.29213 0.69759 E(xc) -195.47013 -195.40614 -195.36499 0.13566 -0.15612 0.11023 Local -767.23578 -1404.30444 -592.41345 -10.63368 133.72530 -14.74724 n-local 164.15087 167.09827 162.26575 -1.27629 1.81708 -0.43574 augment -33.17140 -33.66654 -32.98312 -0.02164 -0.18811 -0.00330 Kinetic 663.37634 650.18474 664.23743 4.48080 2.14780 3.73808 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -28.0729958 -32.7547226 -30.7759359 -1.2958308 1.2860228 -3.0538905 in kB -20.8231099 -24.2957750 -22.8280124 -0.9611809 0.9539058 -2.2652195 external PRESSURE = -22.6489658 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.127E+02 -.460E+01 0.265E+02 -.105E+02 0.104E+02 -.408E+02 -.154E+01 -.749E+01 0.197E+02 -.477E-03 0.152E-02 -.451E-02 0.172E+02 0.233E+02 -.244E+02 -.144E+02 -.272E+02 0.277E+02 -.433E+01 0.588E+01 -.466E+01 0.172E-02 -.564E-02 -.336E-02 -.130E+02 -.139E+02 0.858E+01 0.122E+02 0.151E+02 -.815E+01 0.148E+01 -.207E+01 -.812E+00 -.455E-02 0.151E-02 -.633E-03 0.498E-01 -.129E+02 -.240E+02 0.588E+00 0.133E+02 0.258E+02 -.131E+01 -.658E+00 -.318E+01 -.159E-02 0.277E-02 -.523E-02 -.202E+02 0.481E+01 0.198E+02 0.164E+02 -.686E+01 -.180E+02 0.499E+01 0.275E+01 -.253E+01 -.200E-02 0.395E-02 -.402E-02 -.241E+02 -.519E+01 -.171E+02 0.255E+02 0.570E+01 0.179E+02 -.221E+01 -.797E+00 -.118E+01 -.950E-03 -.655E-04 -.221E-02 -.374E+02 -.126E+01 -.472E+02 0.379E+02 0.557E+00 0.503E+02 -.241E+01 0.582E+00 -.559E+01 -.349E-02 0.345E-03 -.163E-02 0.254E+02 0.738E+01 0.436E+01 -.287E+02 -.118E+02 -.205E+01 0.411E+01 0.653E+01 -.316E+01 0.172E-02 0.602E-03 -.299E-02 0.230E+02 -.222E+02 0.193E+02 -.254E+02 0.240E+02 -.182E+02 0.358E+01 -.273E+01 -.170E+01 0.232E-02 -.121E-01 0.328E-02 -.105E+02 0.183E+02 0.214E+02 0.111E+02 -.189E+02 -.214E+02 -.873E+00 0.799E+00 0.350E-01 -.310E-02 -.109E-02 -.125E-02 -.293E+01 0.613E+01 0.115E+02 0.369E+01 -.778E+01 -.116E+02 -.120E+01 0.227E+01 0.262E+00 0.180E-02 -.777E-02 0.358E-02 -.297E+01 -.139E+01 0.245E+01 0.292E+01 0.134E+01 -.238E+01 0.333E-02 0.161E-01 -.838E-02 0.699E-04 0.745E-04 0.156E-02 -.151E+02 -.506E+01 0.144E+02 0.152E+02 0.511E+01 -.144E+02 -.135E+01 -.920E+00 0.114E+01 -.626E-03 0.111E-02 -.286E-03 0.999E+01 -.393E+01 -.897E+01 -.102E+02 0.318E+01 0.859E+01 -.212E-02 -.734E-01 -.145E+00 0.737E-04 -.160E-05 -.500E-03 -.194E+01 0.241E-01 -.349E+00 0.183E+01 -.470E-01 0.699E+00 -.348E-01 0.275E-01 0.918E-01 -.453E-03 -.860E-03 0.110E-02 -.959E+01 -.115E+01 0.399E+01 0.923E+01 0.126E+01 -.400E+01 -.109E+00 0.106E+00 0.214E-01 -.135E-02 -.213E-02 0.970E-03 -.457E+01 -.221E+00 -.411E+01 0.471E+01 0.254E+00 0.410E+01 0.163E-01 -.274E-01 0.283E-01 -.114E-02 -.924E-04 -.192E-02 0.381E+01 0.196E+01 -.407E+01 -.350E+01 -.164E+01 0.397E+01 0.187E-01 0.705E-01 -.128E-01 0.513E-03 -.387E-03 -.896E-03 0.689E+01 -.529E+00 0.478E+01 -.632E+01 0.587E+00 -.393E+01 0.108E+00 -.481E-01 0.252E+00 0.251E-02 0.243E-02 -.297E-02 0.217E+01 -.865E+01 -.661E+01 -.258E+01 0.830E+01 0.631E+01 -.416E+00 -.737E+00 -.419E+00 0.836E-03 0.769E-03 -.811E-03 -.105E+01 -.447E+01 0.131E+01 0.108E+01 0.388E+01 -.160E+01 0.570E-01 -.163E+00 0.489E-02 0.236E-03 0.403E-03 -.344E-03 0.260E+01 -.404E+01 0.129E+02 -.265E+01 0.356E+01 -.120E+02 -.503E-02 -.200E+00 0.414E+00 0.775E-03 0.408E-03 -.619E-04 0.206E+02 0.208E+02 -.290E+02 -.199E+02 -.198E+02 0.276E+02 0.119E+01 0.144E+01 -.170E+01 -.516E-03 -.420E-03 0.814E-04 0.800E+01 -.318E+01 -.744E+01 -.764E+01 0.282E+01 0.707E+01 0.844E-01 -.111E+00 -.503E-01 0.814E-03 0.288E-03 -.620E-03 0.170E+02 -.621E+01 0.930E+01 -.160E+02 0.497E+01 -.775E+01 0.287E+00 -.303E+00 0.347E+00 -.617E-03 0.127E-03 -.137E-02 -.447E+01 -.362E+01 -.109E+01 0.388E+01 0.136E+01 0.112E+01 -.191E+00 -.510E+00 0.567E-02 0.422E-03 -.764E-03 -.178E-02 -.222E+01 0.616E+01 -.229E+01 0.267E+01 -.405E+01 0.233E+01 0.150E+00 0.567E+00 0.180E-01 0.384E-03 0.432E-04 -.157E-02 0.281E+01 0.361E+01 0.103E+02 -.322E+01 -.287E+01 -.966E+01 -.844E-01 0.122E+00 0.204E+00 0.114E-03 -.187E-04 0.188E-03 -.215E+01 0.562E+01 0.819E+01 0.196E+01 -.485E+01 -.767E+01 -.347E-01 0.586E-01 0.577E-01 -.152E-03 -.898E-04 0.955E-03 ----------------------------------------------------------------------------------------------- 0.169E-01 -.436E+01 0.255E+01 -.333E-14 -.977E-14 0.240E-13 -.117E-01 0.438E+01 -.252E+01 -.671E-02 -.151E-01 -.273E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.15758 11.71562 7.92532 0.626984 -1.670230 5.469404 14.38644 7.92716 9.30797 -1.448834 2.036020 -1.388383 7.27863 4.82521 5.20522 0.693630 -0.842939 -0.387908 1.16084 3.80810 9.26126 -0.675733 -0.242112 -1.333663 3.83301 0.78672 5.84985 1.106695 0.703344 -0.739668 6.45422 1.44008 10.02669 -0.792040 -0.286868 -0.369029 2.88624 0.09526 9.69494 -1.866381 -0.122908 -2.403801 11.77909 1.08132 6.78394 0.822901 2.072461 -0.861497 0.52806 9.02512 3.92861 1.241263 -0.871818 -0.548309 1.93977 5.57058 4.65584 -0.225167 0.219397 0.040099 1.25280 7.58799 3.73683 -0.438402 0.609735 0.149297 7.56756 7.88759 2.08952 -0.044781 -0.029384 0.067399 5.03676 1.57483 4.85079 -1.220904 -0.861354 1.143612 12.60490 10.72308 9.72674 -0.185329 -0.824797 -0.526817 1.67908 9.67459 0.71872 -0.139359 0.003442 0.443357 4.07142 8.94895 4.06358 -0.472598 0.208425 0.008175 4.47182 6.62490 8.85252 0.155985 0.004858 0.018433 10.08799 9.12236 9.99661 0.323268 0.388237 -0.108014 14.87909 3.85763 6.46128 0.677798 0.011917 1.093897 12.65043 2.67879 7.80488 -0.824290 -1.080995 -0.714170 10.11782 3.73058 5.54898 0.086904 -0.756973 -0.284643 11.77030 2.16508 4.48600 -0.051179 -0.673779 1.323525 0.54270 10.96272 8.88858 1.850801 2.423740 -3.081247 12.33001 4.21266 9.34725 0.453336 -0.464731 -0.414003 13.36903 9.30544 8.34746 1.235927 -1.540346 1.893085 7.43970 9.65522 8.87902 -0.778201 -2.772775 0.029546 6.89129 7.99861 8.84237 0.604970 2.678237 0.053733 12.84392 0.09976 4.19981 -0.492530 0.853526 0.848819 8.46887 2.40295 3.79640 -0.224735 0.828671 0.578770 ----------------------------------------------------------------------------------- total drift: -0.001554 0.007954 0.005636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -44.3190939191 eV energy without entropy= -43.9619435697 energy(sigma->0) = -44.20004380 d Force = 0.7710923E+01[ 0.357E+01, 0.118E+02] d Energy = 0.5199709E+01 0.251E+01 d Force =-0.1133898E+02[-0.271E+02, 0.442E+01] d Ewald =-0.1365015E+02 0.231E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.598E+01 g(Stress)= 0.000E+00 retain information from N= 1 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 0.7747 eigenvalue spectrum of G is 0.7747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3657237E+01 (-0.2465597E+02) number of electron 63.9999978 magnetization augmentation part -0.4657642 magnetization free energy = -0.479763246449E+02 energy without entropy= -0.476244723253E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1199662E+02 (-0.5358237E+01) number of electron 64.0000004 magnetization augmentation part -0.2442450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2050 0.2050 free energy = -0.599729416902E+02 energy without entropy= -0.599395406221E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) : 0.8067378E+01 (-0.9481267E+00) number of electron 63.9999971 magnetization augmentation part -0.8030066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1642 0.2087 0.1198 free energy = -0.519055637699E+02 energy without entropy= -0.518510047170E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1510945E+01 (-0.4510692E+00) number of electron 64.0000001 magnetization augmentation part -1.1358614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1469 0.2568 0.1385 0.0453 free energy = -0.503946183993E+02 energy without entropy= -0.503117836933E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) : 0.9859410E+00 (-0.1305700E+01) number of electron 63.9999983 magnetization augmentation part 0.1060650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1993 0.4916 0.1900 0.0771 0.0385 free energy = -0.494086773671E+02 energy without entropy= -0.494073036056E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.2989674E+00 (-0.7059812E+00) number of electron 63.9999976 magnetization augmentation part -0.8295926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2130 0.6731 0.1481 0.1481 0.0562 0.0396 free energy = -0.497076447402E+02 energy without entropy= -0.495323215773E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.5839533E+00 (-0.3864373E+00) number of electron 63.9999986 magnetization augmentation part -0.4001921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2059 0.5891 0.3272 0.1119 0.1119 0.0382 0.0568 free energy = -0.491236914331E+02 energy without entropy= -0.491017714485E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) : 0.3564000E+00 (-0.6738440E-01) number of electron 63.9999978 magnetization augmentation part -0.4098877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2203 0.5470 0.5470 0.1451 0.1038 0.1038 0.0567 0.0385 free energy = -0.487672914494E+02 energy without entropy= -0.485361283770E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.7502750E-01 (-0.8919792E-01) number of electron 63.9999982 magnetization augmentation part -0.3809781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2338 0.5688 0.5688 0.3397 0.1109 0.1109 0.0385 0.0567 0.0763 free energy = -0.486922639477E+02 energy without entropy= -0.483818423921E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.2041463E-01 (-0.1848269E-01) number of electron 63.9999983 magnetization augmentation part -0.4439259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2787 0.7059 0.7059 0.4722 0.2326 0.1092 0.1092 0.0385 0.0566 0.0785 free energy = -0.486718493217E+02 energy without entropy= -0.483112481754E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.1508371E-01 (-0.1140826E-01) number of electron 63.9999981 magnetization augmentation part -0.4358246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3298 0.9885 0.9885 0.5022 0.2972 0.1274 0.1102 0.1102 0.0385 0.0565 0.0785 free energy = -0.486869330364E+02 energy without entropy= -0.483438689632E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3267770E-01 (-0.3601793E-01) number of electron 63.9999983 magnetization augmentation part -0.5483606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3506 1.1917 1.1917 0.4089 0.4089 0.1768 0.1097 0.1097 0.0385 0.0565 0.0781 0.0857 free energy = -0.487196107378E+02 energy without entropy= -0.483230342587E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 13) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.4597903E-01 (-0.2979893E-01) number of electron 63.9999982 magnetization augmentation part -0.5772141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3666 1.2625 1.2625 0.4910 0.4910 0.2626 0.1605 0.1101 0.1101 0.0385 0.0565 0.0772 0.0772 free energy = -0.486736317054E+02 energy without entropy= -0.482784211724E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 14) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.7207409E-02 (-0.5608095E-02) number of electron 63.9999982 magnetization augmentation part -0.4916384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3901 1.3623 1.3623 0.5869 0.5869 0.3038 0.2461 0.1520 0.1101 0.1101 0.0385 0.0565 0.0776 0.0776 free energy = -0.486664242968E+02 energy without entropy= -0.482754721387E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 15) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.1961749E-02 (-0.3188283E-02) number of electron 63.9999981 magnetization augmentation part -0.4863075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4236 2.0983 0.9897 0.6680 0.6680 0.3426 0.3426 0.2011 0.1501 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775 free energy = -0.486683860460E+02 energy without entropy= -0.482789006988E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 16) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.5286565E-02 (-0.4434597E-02) number of electron 63.9999982 magnetization augmentation part -0.4947811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4228 2.1721 0.9348 0.7322 0.7322 0.3873 0.3873 0.2252 0.1600 0.1401 0.1102 0.1102 0.0385 0.0565 0.0775 0.0775 free energy = -0.486736726112E+02 energy without entropy= -0.482838631574E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 17) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.7029587E-02 (-0.1592312E-02) number of electron 63.9999982 magnetization augmentation part -0.4980583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4429 2.2338 0.9323 0.8654 0.8654 0.4524 0.4524 0.2530 0.2530 0.1634 0.1448 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775 free energy = -0.486666430238E+02 energy without entropy= -0.482752318543E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3783677E-02 (-0.5437452E-03) number of electron 63.9999981 magnetization augmentation part -0.4930621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4507 2.2472 0.9600 0.9600 0.8959 0.5304 0.5304 0.2838 0.2838 0.2010 0.1572 0.1427 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775 free energy = -0.486704267006E+02 energy without entropy= -0.482786424439E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 19) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.3180727E-02 (-0.4148169E-03) number of electron 63.9999981 magnetization augmentation part -0.4882036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4720 2.3225 1.1433 1.1433 0.7756 0.6475 0.6475 0.3653 0.2676 0.2141 0.1962 0.1600 0.1434 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775 free energy = -0.486672459733E+02 energy without entropy= -0.482801557368E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.7167803E-03 (-0.3484201E-03) number of electron 63.9999981 magnetization augmentation part -0.4843535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4767 2.3296 1.2301 1.2301 0.7898 0.6671 0.6671 0.3646 0.3008 0.3008 0.2308 0.1741 0.1598 0.1433 0.1101 0.1101 0.0385 0.0565 0.0775 0.0775 free energy = -0.486679627536E+02 energy without entropy= -0.482852713903E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.7333351E-03 (-0.4464352E-04) number of electron 63.9999981 magnetization augmentation part -0.4827094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5027 2.4335 1.3036 1.3036 0.8641 0.8641 0.5141 0.5004 0.5004 0.3288 0.2686 0.2305 0.0385 0.1101 0.1101 0.1695 0.1586 0.1433 0.0565 0.0775 0.0775 free energy = -0.486686960887E+02 energy without entropy= -0.482850380900E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2147488E-03 (-0.1557587E-04) number of electron 63.9999981 magnetization augmentation part -0.4809275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5326 2.5248 1.8267 1.0651 0.9895 0.9895 0.5899 0.5899 0.4616 0.3995 0.2878 0.2878 0.2307 0.0385 0.1101 0.1101 0.1699 0.1588 0.1433 0.0565 0.0775 0.0775 free energy = -0.486689108375E+02 energy without entropy= -0.482864594558E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3350466E-05 (-0.7254357E-05) number of electron 63.9999981 magnetization augmentation part -0.4809275 magnetization free energy = -0.486689074870E+02 energy without entropy= -0.482858832770E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.9247 2 -73.8916 3 -74.0840 4 -96.2263 5 -95.5398 6 -96.0277 7 -95.2514 8 -95.2284 9 -95.1654 10 -78.9334 11 -40.4150 12 -40.5866 13 -40.6082 14 -40.7206 15 -39.9034 16 -40.1503 17 -40.2361 18 -40.7685 19 -40.2445 20 -39.9931 21 -40.9617 22 -40.7427 23 -42.4608 24 -40.5851 25 -40.7175 26 -40.5954 27 -40.7589 28 -40.5373 29 -41.0050 E-fermi : -4.8171 XC(G=0): -3.0941 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7082 2.00000 2 -18.4059 2.00000 3 -16.4061 2.00000 4 -16.3214 2.00000 5 -12.1931 2.00000 6 -11.9210 2.00000 7 -11.7059 2.00000 8 -11.5548 2.00000 9 -11.2200 2.00000 10 -10.9606 2.00000 11 -8.1813 2.00000 12 -7.1125 2.00000 13 -7.0039 2.00000 14 -6.9983 2.00000 15 -6.9205 2.00000 16 -6.7328 2.00000 17 -6.2191 2.00000 18 -6.0462 2.00000 19 -5.7249 2.00000 20 -5.5858 2.00000 21 -5.3540 2.00098 22 -5.2815 2.00495 23 -5.1486 2.04089 24 -5.1107 2.05812 25 -4.9768 1.97916 26 -4.9512 1.89818 27 -4.9129 1.71671 28 -4.9018 1.65045 29 -4.8774 1.48530 30 -4.8595 1.34947 31 -4.8488 1.26434 32 -4.8365 1.16270 33 -4.8148 0.98059 34 -4.8016 0.86881 35 -4.7807 0.69751 36 -4.7590 0.53065 37 -4.7203 0.27723 38 -4.7091 0.21741 39 -4.5878 -0.06882 40 -4.5601 -0.06989 41 -4.4638 -0.03149 42 -4.3780 -0.00808 43 -4.2994 -0.00155 44 -4.2279 -0.00025 45 -4.1377 -0.00002 46 -3.7705 -0.00000 47 -3.6386 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7081 2.00000 2 -18.4058 2.00000 3 -16.4060 2.00000 4 -16.3214 2.00000 5 -12.1931 2.00000 6 -11.9210 2.00000 7 -11.7059 2.00000 8 -11.5547 2.00000 9 -11.2200 2.00000 10 -10.9607 2.00000 11 -8.1812 2.00000 12 -7.1129 2.00000 13 -7.0061 2.00000 14 -6.9965 2.00000 15 -6.9182 2.00000 16 -6.7314 2.00000 17 -6.2227 2.00000 18 -6.0467 2.00000 19 -5.7287 2.00000 20 -5.5895 2.00000 21 -5.3563 2.00092 22 -5.2527 2.00864 23 -5.1513 2.03969 24 -5.1223 2.05295 25 -4.9641 1.94283 26 -4.9453 1.87508 27 -4.9202 1.75682 28 -4.8945 1.60374 29 -4.8721 1.44661 30 -4.8605 1.35760 31 -4.8324 1.12890 32 -4.8279 1.09143 33 -4.8166 0.99594 34 -4.8096 0.93665 35 -4.7963 0.82466 36 -4.7603 0.54004 37 -4.7324 0.34966 38 -4.7092 0.21790 39 -4.6043 -0.06110 40 -4.5477 -0.06702 41 -4.4752 -0.03626 42 -4.3773 -0.00798 43 -4.2993 -0.00154 44 -4.2283 -0.00025 45 -4.1365 -0.00002 46 -3.7719 -0.00000 47 -3.6671 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7081 2.00000 2 -18.4058 2.00000 3 -16.4060 2.00000 4 -16.3214 2.00000 5 -12.1930 2.00000 6 -11.9210 2.00000 7 -11.7060 2.00000 8 -11.5548 2.00000 9 -11.2200 2.00000 10 -10.9606 2.00000 11 -8.1810 2.00000 12 -7.1125 2.00000 13 -7.0039 2.00000 14 -6.9984 2.00000 15 -6.9203 2.00000 16 -6.7325 2.00000 17 -6.2187 2.00000 18 -6.0461 2.00000 19 -5.7252 2.00000 20 -5.5860 2.00000 21 -5.3546 2.00096 22 -5.2775 2.00536 23 -5.1481 2.04109 24 -5.0696 2.07050 25 -5.0251 2.05756 26 -4.9669 1.95168 27 -4.9079 1.68740 28 -4.8884 1.56308 29 -4.8790 1.49688 30 -4.8723 1.44802 31 -4.8562 1.32384 32 -4.8351 1.15104 33 -4.8225 1.04538 34 -4.8075 0.91824 35 -4.7660 0.58285 36 -4.7411 0.40529 37 -4.7157 0.25177 38 -4.7060 0.20155 39 -4.5870 -0.06904 40 -4.5587 -0.06963 41 -4.4648 -0.03189 42 -4.3789 -0.00822 43 -4.3017 -0.00163 44 -4.2282 -0.00025 45 -4.1384 -0.00002 46 -3.7725 -0.00000 47 -3.6646 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7080 2.00000 2 -18.4057 2.00000 3 -16.4060 2.00000 4 -16.3213 2.00000 5 -12.1930 2.00000 6 -11.9210 2.00000 7 -11.7059 2.00000 8 -11.5547 2.00000 9 -11.2200 2.00000 10 -10.9607 2.00000 11 -8.1810 2.00000 12 -7.1128 2.00000 13 -7.0063 2.00000 14 -6.9966 2.00000 15 -6.9180 2.00000 16 -6.7312 2.00000 17 -6.2223 2.00000 18 -6.0466 2.00000 19 -5.7290 2.00000 20 -5.5895 2.00000 21 -5.3545 2.00097 22 -5.2521 2.00873 23 -5.1517 2.03948 24 -5.0758 2.06959 25 -5.0416 2.06721 26 -4.9311 1.81217 27 -4.9081 1.68844 28 -4.8999 1.63822 29 -4.8720 1.44537 30 -4.8646 1.38951 31 -4.8413 1.20318 32 -4.8286 1.09673 33 -4.8273 1.08572 34 -4.8040 0.88926 35 -4.7793 0.68654 36 -4.7587 0.52826 37 -4.7250 0.30454 38 -4.7054 0.19859 39 -4.6045 -0.06103 40 -4.5469 -0.06678 41 -4.4742 -0.03583 42 -4.3773 -0.00798 43 -4.3024 -0.00165 44 -4.2278 -0.00025 45 -4.1370 -0.00002 46 -3.7734 -0.00000 47 -3.6533 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.824 16.599 0.003 -0.003 0.003 0.009 -0.012 0.007 16.599 19.932 0.004 -0.003 0.004 0.011 -0.015 0.009 0.003 0.004 -7.231 -0.000 -0.003 -10.003 -0.000 -0.005 -0.003 -0.003 -0.000 -7.219 0.005 -0.000 -9.986 0.009 0.003 0.004 -0.003 0.005 -7.225 -0.005 0.009 -9.995 0.009 0.011 -10.003 -0.000 -0.005 -13.187 0.000 -0.008 -0.012 -0.015 -0.000 -9.986 0.009 0.000 -13.160 0.014 0.007 0.009 -0.005 0.009 -9.995 -0.008 0.014 -13.174 total augmentation occupancy for first ion, spin component: 1 4.618 -1.615 -0.511 0.830 -0.334 0.138 -0.205 0.097 -1.615 0.769 0.426 -0.785 0.240 -0.086 0.137 -0.056 -0.511 0.426 1.505 -0.329 0.317 -0.168 0.089 -0.101 0.830 -0.785 -0.329 1.739 -0.187 0.091 -0.214 0.059 -0.334 0.240 0.317 -0.187 1.641 -0.100 0.056 -0.202 0.138 -0.086 -0.168 0.091 -0.100 0.024 -0.018 0.020 -0.205 0.137 0.089 -0.214 0.056 -0.018 0.032 -0.012 0.097 -0.056 -0.101 0.059 -0.202 0.020 -0.012 0.030 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -202.42765 126.51617 -324.14591 21.99342 -82.70506 11.53554 Hartree 379.67831 690.67229 286.69544 5.75998 -61.02757 3.11250 E(xc) -197.47919 -197.44620 -197.40742 0.11425 -0.14058 0.18903 Local -808.25156 -1443.34236 -599.84965 -29.62489 139.25065 -24.34425 n-local 160.83234 163.90311 158.24397 -1.64193 2.90230 -0.11581 augment -32.67596 -33.23345 -32.51418 0.00519 -0.33817 -0.04951 Kinetic 668.56474 658.06519 676.51068 3.53975 0.71313 2.87073 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.2896812 -29.3959702 -26.9977658 0.1457900 -1.3453056 -6.8017729 in kB -19.5003385 -21.8044246 -20.0255594 0.1081395 -0.9978787 -5.0452067 external PRESSURE = -20.4434408 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.583E+01 -.136E+02 0.387E+02 0.587E+00 0.244E+02 -.594E+02 -.301E+01 -.973E+01 0.235E+02 -.639E-02 0.249E-02 0.874E-02 0.170E+02 0.272E+02 -.251E+02 -.129E+02 -.328E+02 0.294E+02 -.600E+01 0.829E+01 -.600E+01 -.981E-02 0.134E-01 0.141E-02 -.123E+02 -.143E+02 0.863E+01 0.114E+02 0.158E+02 -.813E+01 0.157E+01 -.233E+01 -.946E+00 0.128E-01 -.101E-01 0.140E-01 0.288E+00 -.142E+02 -.239E+02 0.551E+00 0.145E+02 0.260E+02 -.165E+01 -.437E+00 -.353E+01 0.237E-03 -.145E-01 0.831E-02 -.159E+02 0.690E+01 0.177E+02 0.124E+02 -.876E+01 -.160E+02 0.403E+01 0.219E+01 -.201E+01 0.178E-01 -.506E-02 0.134E-01 -.246E+02 -.529E+01 -.175E+02 0.257E+02 0.561E+01 0.183E+02 -.179E+01 -.517E+00 -.113E+01 0.630E-02 -.333E-02 -.518E-02 -.484E+02 -.548E+01 -.538E+02 0.488E+02 0.488E+01 0.564E+02 -.325E+01 0.377E-01 -.540E+01 0.839E-02 0.426E-02 -.861E-02 0.251E+02 0.840E+01 0.505E+01 -.286E+02 -.134E+02 -.240E+01 0.411E+01 0.698E+01 -.351E+01 -.783E-02 -.442E-02 0.611E-02 0.237E+02 -.262E+02 0.190E+02 -.260E+02 0.276E+02 -.178E+02 0.313E+01 -.153E+01 -.164E+01 -.141E-01 0.355E-01 0.431E-02 -.108E+02 0.190E+02 0.215E+02 0.114E+02 -.195E+02 -.215E+02 -.758E+00 0.738E+00 0.865E-01 0.138E-01 -.967E-02 0.142E-01 -.306E+01 0.742E+01 0.112E+02 0.435E+01 -.102E+02 -.115E+02 -.133E+01 0.266E+01 0.268E+00 -.606E-02 0.208E-01 -.770E-02 -.295E+01 -.139E+01 0.244E+01 0.290E+01 0.135E+01 -.236E+01 0.336E-02 0.165E-01 -.928E-02 0.138E-02 -.553E-03 0.805E-03 -.163E+02 -.592E+01 0.155E+02 0.174E+02 0.660E+01 -.163E+02 -.170E+01 -.114E+01 0.143E+01 0.637E-02 -.480E-03 0.235E-02 0.105E+02 -.435E+01 -.867E+01 -.107E+02 0.362E+01 0.845E+01 0.837E-03 -.775E-01 -.124E+00 -.136E-02 0.106E-02 -.210E-02 -.198E+01 -.169E-01 -.240E+00 0.187E+01 -.302E-01 0.634E+00 -.346E-01 0.219E-01 0.991E-01 0.855E-03 0.323E-02 -.457E-02 -.978E+01 -.118E+01 0.396E+01 0.938E+01 0.128E+01 -.398E+01 -.118E+00 0.105E+00 0.205E-01 0.673E-02 0.649E-02 0.223E-02 -.475E+01 -.183E+00 -.413E+01 0.477E+01 0.156E+00 0.412E+01 0.423E-02 -.316E-01 0.273E-01 0.565E-02 0.839E-03 0.758E-03 0.410E+01 0.188E+01 -.408E+01 -.370E+01 -.156E+01 0.400E+01 0.271E-01 0.712E-01 -.135E-01 -.200E-02 0.193E-02 -.241E-02 0.686E+01 -.509E+00 0.514E+01 -.624E+01 0.568E+00 -.417E+01 0.125E+00 -.517E-01 0.290E+00 -.771E-02 -.870E-02 0.101E-01 0.170E+01 -.948E+01 -.778E+01 -.197E+01 0.931E+01 0.748E+01 -.490E+00 -.891E+00 -.586E+00 -.221E-02 -.347E-02 0.106E-02 -.896E+00 -.465E+01 0.141E+01 0.961E+00 0.403E+01 -.168E+01 0.672E-01 -.173E+00 0.102E-01 -.870E-02 0.122E-02 0.945E-03 0.274E+01 -.418E+01 0.138E+02 -.276E+01 0.373E+01 -.129E+02 0.999E-02 -.219E+00 0.488E+00 -.331E-02 -.249E-02 0.130E-02 0.355E+02 0.332E+02 -.363E+02 -.392E+02 -.370E+02 0.403E+02 0.360E+01 0.379E+01 -.391E+01 0.195E-02 0.556E-02 -.419E-02 0.801E+01 -.326E+01 -.753E+01 -.762E+01 0.295E+01 0.722E+01 0.857E-01 -.103E+00 -.420E-01 -.241E-02 -.159E-02 -.331E-03 0.197E+02 -.101E+02 0.113E+02 -.185E+02 0.841E+01 -.975E+01 0.484E+00 -.570E+00 0.482E+00 -.208E-02 0.442E-02 0.294E-02 -.521E+01 -.555E+01 -.126E+01 0.441E+01 0.284E+01 0.123E+01 -.301E+00 -.803E+00 -.840E-02 0.621E-03 0.237E-02 -.933E-05 -.134E+01 0.818E+01 -.212E+01 0.207E+01 -.559E+01 0.217E+01 0.269E+00 0.863E+00 0.263E-01 0.211E-02 0.139E-02 -.137E-02 0.248E+01 0.413E+01 0.105E+02 -.287E+01 -.336E+01 -.989E+01 -.854E-01 0.141E+00 0.208E+00 -.279E-02 0.101E-02 0.231E-02 -.226E+01 0.602E+01 0.853E+01 0.205E+01 -.519E+01 -.797E+01 -.408E-01 0.687E-01 0.642E-01 -.356E-02 0.399E-02 0.363E-02 ----------------------------------------------------------------------------------------------- 0.301E+01 -.741E+01 0.182E+01 0.102E-13 -.187E-13 -.444E-14 -.303E+01 0.737E+01 -.187E+01 0.473E-02 0.456E-01 0.625E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18101 11.65320 8.12972 3.406592 1.066917 2.801193 14.33230 8.00325 9.25608 -1.885007 2.662143 -1.673242 7.30455 4.79371 5.19072 0.727693 -0.925441 -0.430326 1.13558 3.79905 9.21142 -0.806554 -0.189108 -1.476091 3.87437 0.81301 5.82221 0.586997 0.327903 -0.272359 6.42462 1.42936 10.01289 -0.693861 -0.202602 -0.376364 2.81649 0.09067 9.60511 -2.834551 -0.559793 -2.828233 11.80985 1.15877 6.75174 0.642602 1.990882 -0.856322 0.57445 8.99254 3.90812 0.880522 -0.074286 -0.452640 1.93135 5.57878 4.65734 -0.187451 0.198665 0.051912 1.23642 7.61077 3.74241 -0.055427 -0.143632 -0.006255 7.56589 7.88649 2.09204 -0.040956 -0.029462 0.063303 4.99114 1.54264 4.89353 -0.632000 -0.466184 0.632294 12.59797 10.69225 9.70706 -0.242474 -0.798682 -0.347504 1.67387 9.67472 0.73529 -0.138915 -0.022365 0.487958 4.05376 8.95674 4.06388 -0.507976 0.213406 0.003943 4.47765 6.62508 8.85320 0.033259 -0.058473 0.016721 10.10007 9.13686 9.99257 0.431641 0.387890 -0.095458 14.90442 3.85807 6.50216 0.746574 -0.002366 1.264835 12.61963 2.63839 7.77819 -0.754966 -1.072068 -0.880919 10.12107 3.70229 5.53834 0.123888 -0.792084 -0.260529 11.76839 2.13990 4.53547 -0.008021 -0.667068 1.393727 0.61187 11.05330 8.77343 -0.098735 0.023775 0.067846 12.34696 4.19529 9.33177 0.472800 -0.414208 -0.359492 13.41522 9.24788 8.41821 1.658025 -2.217090 2.022421 7.41062 9.55160 8.88012 -1.098489 -3.515538 -0.033536 6.91390 8.09870 8.84438 1.009903 3.458049 0.078643 12.82551 0.13166 4.23153 -0.477733 0.912749 0.838639 8.46047 2.43392 3.81803 -0.257381 0.908071 0.625834 ----------------------------------------------------------------------------------- total drift: -0.015490 0.010698 0.013757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -48.6689074870 eV energy without entropy= -48.2858832770 energy(sigma->0) = -48.54123275 d Force = 0.4087007E+01[ 0.354E+01, 0.463E+01] d Energy = 0.4349814E+01-0.263E+00 d Force =-0.4373288E+02[-0.500E+02,-0.374E+02] d Ewald =-0.4330470E+02-0.428E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.553E+01 g(Stress)= 0.000E+00 retain information from N= 2 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 0.6463 eigenvalue spectrum of G is 1.0038 0.2888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2590795E+01 (-0.9077194E+01) number of electron 64.0000001 magnetization augmentation part -0.4267582 magnetization free energy = -0.512597062619E+02 energy without entropy= -0.509195951449E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.1365140E+02 (-0.8840905E+01) number of electron 63.9999999 magnetization augmentation part -0.2218933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1941 0.1941 free energy = -0.649111064348E+02 energy without entropy= -0.649444913921E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) : 0.7297938E+01 (-0.9347763E+00) number of electron 63.9999990 magnetization augmentation part -0.7579433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1480 0.1480 0.1480 free energy = -0.576131683801E+02 energy without entropy= -0.576257450451E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.2408088E+01 (-0.3491289E+00) number of electron 63.9999985 magnetization augmentation part -1.2682452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1225 0.1622 0.1622 0.0432 free energy = -0.552050807037E+02 energy without entropy= -0.550995664757E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.2217357E+01 (-0.1187182E+01) number of electron 63.9999987 magnetization augmentation part -0.2131636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1186 0.1863 0.1863 0.0643 0.0374 free energy = -0.529877233914E+02 energy without entropy= -0.529954631820E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) : 0.8005093E+00 (-0.1294673E+00) number of electron 63.9999991 magnetization augmentation part -0.5629710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1427 0.2472 0.2472 0.1352 0.0420 0.0420 free energy = -0.521872140828E+02 energy without entropy= -0.519674233558E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.5256892E+00 (-0.1014127E+00) number of electron 63.9999991 magnetization augmentation part -0.4125295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1533 0.2938 0.2938 0.1246 0.1246 0.0413 0.0413 free energy = -0.516615248878E+02 energy without entropy= -0.514700058654E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 8) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) : 0.3083325E+00 (-0.1014240E+00) number of electron 63.9999994 magnetization augmentation part -0.4798808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1723 0.3075 0.3075 0.2894 0.1306 0.0893 0.0411 0.0411 free energy = -0.513531923526E+02 energy without entropy= -0.509529126315E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 9) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1363160E+00 (-0.1125212E+00) number of electron 64.0000003 magnetization augmentation part -0.4588034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1977 0.5825 0.2968 0.2968 0.1287 0.1287 0.0410 0.0410 0.0666 free energy = -0.514895083829E+02 energy without entropy= -0.511324205745E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 10) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.4815624E-01 (-0.9246313E-01) number of electron 63.9999992 magnetization augmentation part -0.4856619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2070 0.6726 0.3093 0.3093 0.1836 0.1477 0.0909 0.0410 0.0410 0.0679 free energy = -0.514413521402E+02 energy without entropy= -0.510941185025E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 11) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.1963333E-01 (-0.4112942E-01) number of electron 63.9999993 magnetization augmentation part -0.4821363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2478 0.6924 0.6924 0.2965 0.2965 0.1314 0.1314 0.0899 0.0410 0.0410 0.0659 free energy = -0.514609854713E+02 energy without entropy= -0.511078701652E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 12) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.5328079E-01 (-0.1087584E-01) number of electron 63.9999994 magnetization augmentation part -0.4718261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2877 0.9384 0.9384 0.2901 0.2901 0.2074 0.1325 0.1325 0.0410 0.0410 0.0869 0.0662 free energy = -0.514077046793E+02 energy without entropy= -0.510293411093E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.1098541E-01 (-0.8951942E-02) number of electron 63.9999997 magnetization augmentation part -0.4655419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3007 1.0202 1.0202 0.2908 0.2908 0.3164 0.1673 0.1336 0.1336 0.0410 0.0410 0.0872 0.0662 free energy = -0.513967192672E+02 energy without entropy= -0.510006935282E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 14) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1213387E-01 (-0.4055800E-02) number of electron 63.9999998 magnetization augmentation part -0.4640246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3175 0.8992 0.8992 0.6580 0.4245 0.2897 0.2897 0.1665 0.1326 0.1326 0.0410 0.0410 0.0870 0.0662 free energy = -0.514088531353E+02 energy without entropy= -0.510050806395E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 15) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2304461E-02 (-0.6495302E-03) number of electron 63.9999997 magnetization augmentation part -0.4751337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3736 1.6378 0.7478 0.7478 0.6065 0.2894 0.2894 0.2490 0.1622 0.1326 0.1326 0.0410 0.0410 0.0871 0.0662 free energy = -0.514065486740E+02 energy without entropy= -0.510025794668E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 16) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) : 0.3906985E-04 (-0.1275198E-02) number of electron 63.9999996 magnetization augmentation part -0.4727810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3934 2.0458 0.8848 0.6207 0.6207 0.2893 0.2893 0.2985 0.1902 0.1618 0.1327 0.1327 0.0410 0.0410 0.0871 0.0662 free energy = -0.514065096041E+02 energy without entropy= -0.510055653584E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 17) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2355461E-03 (-0.3177514E-03) number of electron 63.9999996 magnetization augmentation part -0.4770803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4132 2.2192 0.9212 0.6958 0.6958 0.2893 0.2893 0.3883 0.2757 0.1741 0.1616 0.1326 0.1326 0.0410 0.0410 0.0871 0.0662 free energy = -0.514067451503E+02 energy without entropy= -0.510004654856E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.7646603E-03 (-0.3277123E-03) number of electron 63.9999997 magnetization augmentation part -0.4717326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4570 2.3779 1.1019 1.1019 0.5907 0.5907 0.2893 0.2893 0.3324 0.2590 0.1741 0.1614 0.1326 0.1326 0.0410 0.0410 0.0871 0.0662 free energy = -0.514075098105E+02 energy without entropy= -0.510031842716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 19) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1019680E-02 (-0.1925129E-03) number of electron 63.9999996 magnetization augmentation part -0.4760933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4842 2.5160 1.4249 1.1262 0.6180 0.6180 0.2893 0.2893 0.4028 0.3341 0.2605 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616 0.1739 free energy = -0.514064901306E+02 energy without entropy= -0.510028417027E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 20) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.4710682E-03 (-0.1614543E-04) number of electron 63.9999996 magnetization augmentation part -0.4729149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4877 2.5274 1.5143 1.1312 0.6463 0.6463 0.2893 0.2893 0.3790 0.3790 0.3717 0.2564 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1615 0.1738 free energy = -0.514069611989E+02 energy without entropy= -0.510044700099E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 21) --------------------------------------- eigenvalue-minimisations : 377 total energy-change (2. order) :-0.9287319E-04 (-0.7602791E-05) number of electron 63.9999996 magnetization augmentation part -0.4757172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5067 2.5045 1.4491 1.2914 0.6744 0.6744 0.5771 0.5771 0.2893 0.2893 0.3926 0.3225 0.2558 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616 0.1738 free energy = -0.514070540720E+02 energy without entropy= -0.510037949293E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 22) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.4707056E-04 (-0.6965244E-05) number of electron 63.9999996 magnetization augmentation part -0.4751002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5479 2.5673 1.9544 1.3476 1.0043 0.5888 0.5888 0.6246 0.2893 0.2893 0.4517 0.3819 0.3259 0.2560 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616 0.1738 free energy = -0.514070070015E+02 energy without entropy= -0.510035577321E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 23) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.3608505E-04 (-0.7206856E-06) number of electron 63.9999996 magnetization augmentation part -0.4752133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5823 2.8349 2.1442 1.2608 1.1589 0.7667 0.6867 0.5918 0.5918 0.2893 0.2893 0.4014 0.3795 0.3223 0.2560 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616 0.1738 free energy = -0.514070430865E+02 energy without entropy= -0.510036072540E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 24) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.2167349E-04 (-0.5251974E-05) number of electron 63.9999996 magnetization augmentation part -0.4741084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6009 2.9980 2.2534 1.2342 1.2342 0.8404 0.8404 0.5853 0.5853 0.2893 0.2893 0.4906 0.4065 0.3628 0.3191 0.2559 0.0410 0.0410 0.0662 0.0871 0.1326 0.1326 0.1616 0.1738 free energy = -0.514070647600E+02 energy without entropy= -0.510035693254E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 25) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) : 0.2147558E-05 (-0.6970694E-06) number of electron 63.9999996 magnetization augmentation part -0.4741084 magnetization free energy = -0.514070626125E+02 energy without entropy= -0.510035103985E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.9314 2 -73.7986 3 -74.0851 4 -96.2363 5 -95.5092 6 -96.0245 7 -95.0358 8 -95.0649 9 -95.1256 10 -78.9248 11 -40.3833 12 -40.5778 13 -40.7078 14 -40.7080 15 -39.8726 16 -40.1324 17 -40.2289 18 -40.7425 19 -40.1975 20 -39.9669 21 -40.9525 22 -40.7025 23 -42.0348 24 -40.5536 25 -40.6297 26 -40.3783 27 -40.4945 28 -40.5329 29 -41.0185 E-fermi : -4.8128 XC(G=0): -3.0778 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7029 2.00000 2 -18.3231 2.00000 3 -16.5250 2.00000 4 -16.3199 2.00000 5 -12.2620 2.00000 6 -11.8813 2.00000 7 -11.7005 2.00000 8 -11.5610 2.00000 9 -11.2234 2.00000 10 -10.9350 2.00000 11 -8.3315 2.00000 12 -7.4454 2.00000 13 -7.1663 2.00000 14 -7.0967 2.00000 15 -7.0424 2.00000 16 -6.7103 2.00000 17 -6.1753 2.00000 18 -6.1497 2.00000 19 -5.8236 2.00000 20 -5.7408 2.00000 21 -5.3879 2.00037 22 -5.3186 2.00203 23 -5.1673 2.03102 24 -5.0977 2.06168 25 -4.9711 1.97557 26 -4.9428 1.88233 27 -4.8990 1.65985 28 -4.8941 1.62894 29 -4.8721 1.47785 30 -4.8488 1.29949 31 -4.8425 1.24785 32 -4.8341 1.17880 33 -4.8122 0.99516 34 -4.7982 0.87652 35 -4.7816 0.73967 36 -4.7559 0.53897 37 -4.7213 0.30838 38 -4.7091 0.23981 39 -4.5581 -0.07024 40 -4.5353 -0.06444 41 -4.4584 -0.03105 42 -4.3798 -0.00906 43 -4.3028 -0.00185 44 -4.2259 -0.00027 45 -4.1201 -0.00001 46 -3.7284 -0.00000 47 -3.5960 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7027 2.00000 2 -18.3231 2.00000 3 -16.5250 2.00000 4 -16.3199 2.00000 5 -12.2620 2.00000 6 -11.8813 2.00000 7 -11.7004 2.00000 8 -11.5609 2.00000 9 -11.2234 2.00000 10 -10.9351 2.00000 11 -8.3314 2.00000 12 -7.4455 2.00000 13 -7.1655 2.00000 14 -7.0959 2.00000 15 -7.0425 2.00000 16 -6.7094 2.00000 17 -6.1787 2.00000 18 -6.1495 2.00000 19 -5.8239 2.00000 20 -5.7449 2.00000 21 -5.3924 2.00033 22 -5.2969 2.00328 23 -5.1668 2.03124 24 -5.1071 2.05782 25 -4.9542 1.92457 26 -4.9409 1.87451 27 -4.9099 1.72413 28 -4.8885 1.59244 29 -4.8687 1.45317 30 -4.8603 1.38930 31 -4.8231 1.08698 32 -4.8227 1.08363 33 -4.8128 0.99988 34 -4.8045 0.92952 35 -4.7977 0.87266 36 -4.7566 0.54459 37 -4.7306 0.36539 38 -4.7071 0.22907 39 -4.5753 -0.07047 40 -4.5220 -0.05929 41 -4.4644 -0.03351 42 -4.3784 -0.00882 43 -4.3026 -0.00184 44 -4.2263 -0.00027 45 -4.1190 -0.00001 46 -3.7297 -0.00000 47 -3.6003 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7027 2.00000 2 -18.3231 2.00000 3 -16.5250 2.00000 4 -16.3199 2.00000 5 -12.2619 2.00000 6 -11.8813 2.00000 7 -11.7005 2.00000 8 -11.5610 2.00000 9 -11.2234 2.00000 10 -10.9350 2.00000 11 -8.3313 2.00000 12 -7.4453 2.00000 13 -7.1662 2.00000 14 -7.0969 2.00000 15 -7.0422 2.00000 16 -6.7100 2.00000 17 -6.1746 2.00000 18 -6.1499 2.00000 19 -5.8236 2.00000 20 -5.7411 2.00000 21 -5.3887 2.00036 22 -5.3154 2.00218 23 -5.1670 2.03114 24 -5.0671 2.07029 25 -4.9957 2.02764 26 -4.9610 1.94667 27 -4.9027 1.68235 28 -4.8798 1.53336 29 -4.8694 1.45824 30 -4.8670 1.44041 31 -4.8504 1.31233 32 -4.8328 1.16825 33 -4.8186 1.04910 34 -4.8053 0.93615 35 -4.7667 0.62080 36 -4.7413 0.43545 37 -4.7150 0.27202 38 -4.7063 0.22498 39 -4.5567 -0.07003 40 -4.5341 -0.06403 41 -4.4589 -0.03126 42 -4.3803 -0.00914 43 -4.3051 -0.00194 44 -4.2264 -0.00027 45 -4.1207 -0.00001 46 -3.7294 -0.00000 47 -3.5956 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7026 2.00000 2 -18.3231 2.00000 3 -16.5250 2.00000 4 -16.3199 2.00000 5 -12.2619 2.00000 6 -11.8812 2.00000 7 -11.7005 2.00000 8 -11.5609 2.00000 9 -11.2234 2.00000 10 -10.9351 2.00000 11 -8.3312 2.00000 12 -7.4455 2.00000 13 -7.1655 2.00000 14 -7.0961 2.00000 15 -7.0423 2.00000 16 -6.7092 2.00000 17 -6.1781 2.00000 18 -6.1498 2.00000 19 -5.8239 2.00000 20 -5.7452 2.00000 21 -5.3909 2.00034 22 -5.2964 2.00331 23 -5.1668 2.03124 24 -5.0733 2.06924 25 -5.0132 2.05061 26 -4.9261 1.80899 27 -4.9024 1.68049 28 -4.8929 1.62136 29 -4.8659 1.43249 30 -4.8620 1.40262 31 -4.8407 1.23352 32 -4.8237 1.09232 33 -4.8204 1.06379 34 -4.8032 0.91844 35 -4.7761 0.69479 36 -4.7553 0.53528 37 -4.7245 0.32737 38 -4.7046 0.21645 39 -4.5752 -0.07048 40 -4.5215 -0.05908 41 -4.4626 -0.03278 42 -4.3782 -0.00879 43 -4.3056 -0.00197 44 -4.2260 -0.00027 45 -4.1196 -0.00001 46 -3.7303 -0.00000 47 -3.5902 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.825 16.600 0.002 -0.002 0.002 0.006 -0.010 0.004 16.600 19.934 0.002 -0.002 0.002 0.007 -0.012 0.005 0.002 0.002 -7.231 0.001 -0.004 -10.004 0.002 -0.006 -0.002 -0.002 0.001 -7.219 0.006 0.002 -9.986 0.009 0.002 0.002 -0.004 0.006 -7.228 -0.006 0.009 -9.999 0.006 0.007 -10.004 0.002 -0.006 -13.188 0.003 -0.010 -0.010 -0.012 0.002 -9.986 0.009 0.003 -13.161 0.013 0.004 0.005 -0.006 0.009 -9.999 -0.010 0.013 -13.182 total augmentation occupancy for first ion, spin component: 1 4.581 -1.604 -0.402 0.778 -0.190 0.108 -0.196 0.054 -1.604 0.763 0.349 -0.748 0.140 -0.069 0.133 -0.032 -0.402 0.349 1.530 -0.203 0.289 -0.178 0.064 -0.102 0.778 -0.748 -0.203 1.731 -0.064 0.066 -0.211 0.032 -0.190 0.140 0.289 -0.064 1.738 -0.102 0.030 -0.240 0.108 -0.069 -0.178 0.066 -0.102 0.025 -0.013 0.022 -0.196 0.133 0.064 -0.211 0.030 -0.013 0.031 -0.007 0.054 -0.032 -0.102 0.032 -0.240 0.022 -0.007 0.038 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -189.41800 131.37937 -323.29635 25.32886 -79.96685 21.33044 Hartree 389.29604 697.65700 289.26522 7.54144 -61.44921 2.86633 E(xc) -198.15127 -198.10563 -198.09934 0.08306 -0.14163 0.21347 Local -831.30999 -1455.68082 -605.94567 -34.60369 137.23680 -33.79681 n-local 160.55161 163.00022 158.31043 -1.01103 2.79415 -0.20529 augment -32.52608 -33.00677 -32.44311 -0.03435 -0.35666 -0.07656 Kinetic 669.41113 659.51090 678.98375 2.60936 1.37264 3.07872 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.6772828 -29.7764309 -27.7557940 -0.0863579 -0.5107640 -6.5897004 in kB -19.7878415 -22.0866308 -20.5878259 -0.0640559 -0.3788586 -4.8879021 external PRESSURE = -20.8207661 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.134E+02 -.844E+01 0.394E+02 -.951E+01 0.168E+02 -.579E+02 -.161E+01 -.860E+01 0.230E+02 0.122E-01 0.189E-01 -.112E-01 0.160E+02 0.302E+02 -.258E+02 -.106E+02 -.376E+02 0.313E+02 -.761E+01 0.106E+02 -.733E+01 0.955E-02 -.717E-02 -.396E-02 -.119E+02 -.147E+02 0.870E+01 0.110E+02 0.162E+02 -.812E+01 0.165E+01 -.250E+01 -.104E+01 -.992E-02 0.771E-03 -.797E-03 0.656E+00 -.155E+02 -.243E+02 0.327E+00 0.156E+02 0.265E+02 -.191E+01 -.156E+00 -.379E+01 0.104E-01 -.924E-02 -.811E-02 -.155E+02 0.724E+01 0.182E+02 0.124E+02 -.897E+01 -.164E+02 0.365E+01 0.195E+01 -.201E+01 0.109E-02 0.531E-02 -.218E-02 -.248E+02 -.528E+01 -.179E+02 0.257E+02 0.550E+01 0.186E+02 -.150E+01 -.367E+00 -.107E+01 -.237E-02 0.557E-03 -.850E-03 -.584E+02 -.779E+01 -.640E+02 0.579E+02 0.709E+01 0.652E+02 -.275E+01 -.144E-01 -.452E+01 0.112E-01 0.786E-02 -.618E-03 0.250E+02 0.920E+01 0.526E+01 -.286E+02 -.145E+02 -.239E+01 0.409E+01 0.716E+01 -.375E+01 -.161E-02 0.458E-02 -.435E-02 0.234E+02 -.264E+02 0.192E+02 -.257E+02 0.279E+02 -.179E+02 0.321E+01 -.154E+01 -.174E+01 0.125E-01 -.106E-01 -.651E-03 -.109E+02 0.190E+02 0.216E+02 0.114E+02 -.196E+02 -.216E+02 -.721E+00 0.789E+00 0.526E-01 0.103E-01 -.448E-02 -.358E-02 -.279E+01 0.741E+01 0.112E+02 0.401E+01 -.102E+02 -.115E+02 -.129E+01 0.266E+01 0.251E+00 0.472E-02 -.836E-02 0.383E-02 -.293E+01 -.140E+01 0.243E+01 0.289E+01 0.135E+01 -.236E+01 0.327E-02 0.167E-01 -.979E-02 -.163E-02 -.261E-03 0.740E-03 -.166E+02 -.614E+01 0.158E+02 0.179E+02 0.699E+01 -.168E+02 -.179E+01 -.120E+01 0.150E+01 -.690E-03 0.133E-02 0.512E-04 0.106E+02 -.466E+01 -.839E+01 -.109E+02 0.397E+01 0.829E+01 0.535E-02 -.752E-01 -.105E+00 -.485E-02 0.809E-02 0.796E-03 -.200E+01 -.146E-01 -.901E-01 0.189E+01 -.477E-01 0.515E+00 -.362E-01 0.196E-01 0.104E+00 0.310E-02 0.855E-03 0.403E-02 -.987E+01 -.112E+01 0.400E+01 0.947E+01 0.124E+01 -.401E+01 -.121E+00 0.105E+00 0.212E-01 -.715E-03 -.235E-02 0.421E-03 -.484E+01 -.190E+00 -.416E+01 0.481E+01 0.129E+00 0.415E+01 -.451E-02 -.343E-01 0.267E-01 0.168E-02 -.896E-03 -.186E-02 0.429E+01 0.182E+01 -.410E+01 -.382E+01 -.150E+01 0.402E+01 0.314E-01 0.705E-01 -.142E-01 -.507E-02 0.121E-02 0.342E-03 0.693E+01 -.654E+00 0.544E+01 -.628E+01 0.696E+00 -.437E+01 0.139E+00 -.552E-01 0.321E+00 0.432E-02 0.398E-03 -.447E-02 0.142E+01 -.994E+01 -.854E+01 -.158E+01 0.990E+01 0.829E+01 -.540E+00 -.989E+00 -.699E+00 0.771E-04 -.332E-03 -.142E-02 -.808E+00 -.477E+01 0.147E+01 0.882E+00 0.414E+01 -.173E+01 0.739E-01 -.179E+00 0.136E-01 -.123E-02 -.315E-03 -.530E-03 0.284E+01 -.427E+01 0.144E+02 -.285E+01 0.385E+01 -.135E+02 0.199E-01 -.230E+00 0.542E+00 0.193E-03 0.218E-03 0.444E-04 0.360E+02 0.308E+02 -.298E+02 -.378E+02 -.324E+02 0.312E+02 0.309E+01 0.297E+01 -.264E+01 0.417E-02 0.803E-02 -.193E-02 0.802E+01 -.330E+01 -.760E+01 -.761E+01 0.302E+01 0.731E+01 0.881E-01 -.982E-01 -.375E-01 -.152E-02 -.387E-02 -.855E-03 0.223E+02 -.142E+02 0.135E+02 -.211E+02 0.123E+02 -.121E+02 0.739E+00 -.918E+00 0.670E+00 -.145E-01 0.208E-01 -.145E-01 -.592E+01 -.741E+01 -.140E+01 0.503E+01 0.452E+01 0.135E+01 -.426E+00 -.115E+01 -.204E-01 -.176E-02 0.181E-03 -.333E-03 -.532E+00 0.101E+02 -.199E+01 0.141E+01 -.735E+01 0.205E+01 0.397E+00 0.121E+01 0.355E-01 -.147E-02 -.184E-03 -.607E-03 0.234E+01 0.444E+01 0.106E+02 -.272E+01 -.366E+01 -.100E+02 -.833E-01 0.151E+00 0.211E+00 0.369E-03 0.127E-02 -.628E-04 -.236E+01 0.630E+01 0.877E+01 0.213E+01 -.542E+01 -.818E+01 -.437E-01 0.766E-01 0.688E-01 -.132E-02 0.530E-03 0.357E-03 ----------------------------------------------------------------------------------------------- 0.321E+01 -.966E+01 0.200E+01 0.977E-14 -.711E-14 -.160E-13 -.324E+01 0.963E+01 -.195E+01 0.371E-01 0.328E-01 -.523E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.27427 11.69420 8.17510 2.330681 -0.217178 4.507245 14.28766 8.06635 9.21710 -2.215841 3.153495 -1.883088 7.32093 4.77262 5.18089 0.752482 -0.980979 -0.457405 1.11684 3.79518 9.17772 -0.914137 -0.124068 -1.591679 3.88413 0.81792 5.81911 0.469846 0.226547 -0.153572 6.40982 1.42539 10.00448 -0.590510 -0.148454 -0.363953 2.74739 0.07547 9.53959 -3.272736 -0.711513 -3.231671 11.82299 1.20249 6.73275 0.508616 1.880696 -0.875055 0.59174 8.99593 3.89867 0.917390 -0.094030 -0.475836 1.92743 5.58306 4.65856 -0.172599 0.215152 0.040449 1.23761 7.60282 3.74129 -0.065311 -0.125271 -0.002593 7.56500 7.88584 2.09342 -0.039374 -0.029399 0.061701 4.98081 1.53478 4.90434 -0.462250 -0.349568 0.455655 12.59222 10.67467 9.70047 -0.270370 -0.757960 -0.209370 1.67079 9.67406 0.74642 -0.149875 -0.041992 0.532563 4.04224 8.96151 4.06394 -0.528087 0.221685 0.004546 4.47761 6.62338 8.85357 -0.036340 -0.096369 0.016459 10.11035 9.14548 9.99053 0.489941 0.384565 -0.087785 14.92144 3.85793 6.53135 0.793171 -0.012763 1.393032 12.60329 2.61463 7.75756 -0.692833 -1.022190 -0.950271 10.12406 3.68447 5.53270 0.146563 -0.811572 -0.244328 11.76849 2.12512 4.56688 0.014589 -0.652803 1.431248 0.59736 11.03867 8.79483 1.296724 1.345858 -1.207521 12.35758 4.18641 9.32413 0.494546 -0.384030 -0.327756 13.45473 9.19434 8.46396 1.988023 -2.738397 2.103320 7.38419 9.46879 8.87898 -1.317876 -4.034658 -0.069391 6.93890 8.18046 8.84628 1.269070 4.002851 0.095684 12.81499 0.15232 4.25010 -0.463153 0.939496 0.830467 8.45454 2.45460 3.83223 -0.280348 0.962848 0.658903 ----------------------------------------------------------------------------------- total drift: -0.000492 0.002680 -0.005088 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -51.4070626125 eV energy without entropy= -51.0035103985 energy(sigma->0) = -51.27254521 d Force = 0.2729263E+01[ 0.279E+01, 0.267E+01] d Energy = 0.2738155E+01-0.889E-02 d Force =-0.1882048E+02[-0.209E+02,-0.168E+02] d Ewald =-0.1872240E+02-0.981E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.715E+01 g(Stress)= 0.000E+00 retain information from N= 3 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 1.3237 eigenvalue spectrum of G is 2.6169 0.8668 0.4874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1595206E+02 (-0.1174334E+03) number of electron 63.9999949 magnetization augmentation part -0.6665093 magnetization free energy = -0.354550019736E+02 energy without entropy= -0.353228503447E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.7795351E+02 (-0.6926464E+02) number of electron 64.0000007 magnetization augmentation part -1.0149683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4447 0.4447 free energy = -0.113408508466E+03 energy without entropy= -0.113384644617E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.4864386E+02 (-0.1778742E+02) number of electron 63.9999954 magnetization augmentation part 0.6766654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3668 0.3668 0.3668 free energy = -0.647646503031E+02 energy without entropy= -0.646754989194E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 507 total energy-change (2. order) : 0.1420815E+02 (-0.6033136E+01) number of electron 63.9999959 magnetization augmentation part 0.0432416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2970 0.3549 0.3549 0.1814 free energy = -0.505564983363E+02 energy without entropy= -0.505377008779E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3051758E+01 (-0.1169992E+01) number of electron 64.0000002 magnetization augmentation part -0.5619908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3734 0.5882 0.5882 0.2484 0.0691 free energy = -0.475047406898E+02 energy without entropy= -0.475606808271E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1639345E+01 (-0.2182301E+01) number of electron 63.9999940 magnetization augmentation part -0.7154223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3149 0.5388 0.5388 0.2183 0.2183 0.0605 free energy = -0.458653952776E+02 energy without entropy= -0.458564917793E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 7) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.3634904E+01 (-0.7212420E+00) number of electron 63.9999948 magnetization augmentation part -0.2490793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3057 0.5058 0.5058 0.4259 0.2043 0.1307 0.0615 free energy = -0.422304913199E+02 energy without entropy= -0.421724886854E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 8) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1474924E+00 (-0.6028349E+00) number of electron 63.9999960 magnetization augmentation part -0.2691028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2797 0.5376 0.5376 0.3727 0.2382 0.1059 0.1059 0.0598 free energy = -0.420829988855E+02 energy without entropy= -0.420083787510E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 9) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) : 0.6296655E+00 (-0.1885418E+00) number of electron 63.9999958 magnetization augmentation part -0.3571244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2724 0.5724 0.5724 0.3299 0.2707 0.1892 0.1036 0.0601 0.0805 free energy = -0.414533334128E+02 energy without entropy= -0.412486058109E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 10) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4104015E+00 (-0.3924721E+00) number of electron 63.9999968 magnetization augmentation part -0.3989700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3060 0.6884 0.6884 0.3521 0.3521 0.2490 0.1641 0.1459 0.0614 0.0528 free energy = -0.418637349547E+02 energy without entropy= -0.416894313650E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 11) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.4069770E+00 (-0.5444691E-01) number of electron 63.9999983 magnetization augmentation part -0.6476240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3297 0.8271 0.8271 0.4200 0.4200 0.2321 0.2321 0.1113 0.1113 0.0617 0.0540 free energy = -0.414567579567E+02 energy without entropy= -0.412447878496E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2854045E-01 (-0.1803345E+00) number of electron 63.9999945 magnetization augmentation part -0.1585728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3472 0.9826 0.9826 0.4394 0.4394 0.2681 0.1955 0.1955 0.1317 0.0693 0.0619 0.0536 free energy = -0.414282175096E+02 energy without entropy= -0.413188902138E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 13) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.8230319E-02 (-0.8169242E-01) number of electron 63.9999951 magnetization augmentation part -0.2494057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3986 1.2638 1.2638 0.5059 0.5059 0.2826 0.2826 0.1837 0.1837 0.1250 0.0540 0.0620 0.0700 free energy = -0.414364478287E+02 energy without entropy= -0.413224105216E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1635532E+00 (-0.2253697E+00) number of electron 63.9999955 magnetization augmentation part -0.6584491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3798 1.2716 1.2716 0.5106 0.5106 0.2917 0.2917 0.1874 0.1874 0.1211 0.1080 0.0541 0.0688 0.0621 free energy = -0.412728946595E+02 energy without entropy= -0.410408889733E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 15) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) : 0.1120021E+00 (-0.2724690E-01) number of electron 63.9999955 magnetization augmentation part -0.5303905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4209 1.4241 1.4241 0.5712 0.5712 0.3865 0.3865 0.2383 0.2383 0.1713 0.1713 0.1235 0.0620 0.0541 0.0697 free energy = -0.411608925719E+02 energy without entropy= -0.409091697439E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1655205E+00 (-0.5818743E-01) number of electron 63.9999965 magnetization augmentation part -0.7927605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4259 1.4947 1.4947 0.6416 0.6416 0.4081 0.4081 0.2520 0.2520 0.2109 0.1588 0.1306 0.1089 0.0620 0.0541 0.0698 free energy = -0.413264130774E+02 energy without entropy= -0.410187172621E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3256177E-01 (-0.1207911E-01) number of electron 63.9999965 magnetization augmentation part -0.8044457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4447 1.6135 1.6135 0.7354 0.7354 0.4363 0.4363 0.2949 0.2949 0.1928 0.1768 0.1387 0.1387 0.1214 0.0541 0.0620 0.0698 free energy = -0.412938513106E+02 energy without entropy= -0.410171194980E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1196370E+00 (-0.1803322E-01) number of electron 63.9999969 magnetization augmentation part -0.7700933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4554 1.6913 1.6913 0.7989 0.7989 0.4535 0.4535 0.3389 0.3389 0.2136 0.2136 0.1607 0.1607 0.1294 0.1125 0.0541 0.0620 0.0698 free energy = -0.411742142630E+02 energy without entropy= -0.408322008799E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 19) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1483892E-02 (-0.5590451E-02) number of electron 63.9999967 magnetization augmentation part -0.7251149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4670 1.7653 1.7653 0.8514 0.8514 0.4865 0.4865 0.3981 0.3981 0.2303 0.2303 0.1997 0.1552 0.1431 0.1431 0.1165 0.0541 0.0620 0.0698 free energy = -0.411756981548E+02 energy without entropy= -0.408336184365E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 20) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1551556E-01 (-0.4585414E-02) number of electron 63.9999967 magnetization augmentation part -0.6660869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4793 1.6648 1.6648 1.0509 1.0509 0.5745 0.5745 0.4112 0.4112 0.2869 0.2869 0.1946 0.1946 0.1535 0.1535 0.0541 0.0620 0.0698 0.1329 0.1152 free energy = -0.411601825940E+02 energy without entropy= -0.408140225400E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 21) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1106148E+00 (-0.2841549E-01) number of electron 63.9999960 magnetization augmentation part -0.6974630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4667 1.7024 1.7024 1.0553 1.0553 0.5802 0.5802 0.4163 0.4163 0.2929 0.2929 0.1983 0.1983 0.1555 0.1555 0.1310 0.0541 0.0620 0.0698 0.1138 0.1012 free energy = -0.412707974166E+02 energy without entropy= -0.409853172399E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 22) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) : 0.9888257E-01 (-0.7510566E-02) number of electron 63.9999962 magnetization augmentation part -0.6627273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4821 1.7128 1.7128 1.1456 1.1456 0.6450 0.6450 0.4378 0.4378 0.3344 0.3344 0.2313 0.2313 0.1853 0.1853 0.0541 0.0620 0.0698 0.1519 0.1519 0.1350 0.1156 free energy = -0.411719148437E+02 energy without entropy= -0.408526764029E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 23) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2469037E-02 (-0.1556278E-02) number of electron 63.9999963 magnetization augmentation part -0.6436778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5008 1.7129 1.7129 1.3130 1.3130 0.7275 0.7275 0.4597 0.4597 0.3991 0.3991 0.2642 0.2642 0.1921 0.1921 0.0541 0.0620 0.0698 0.1545 0.1545 0.1157 0.1350 0.1350 free energy = -0.411694458067E+02 energy without entropy= -0.408467593143E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 24) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) : 0.6883160E-03 (-0.1219230E-02) number of electron 63.9999960 magnetization augmentation part -0.5955988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5437 2.2525 1.7746 1.7746 0.9767 0.8214 0.8214 0.5156 0.5156 0.4477 0.4477 0.3774 0.2681 0.2385 0.1919 0.1919 0.0541 0.0620 0.0698 0.1553 0.1553 0.1157 0.1385 0.1385 free energy = -0.411687574908E+02 energy without entropy= -0.408590886022E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 25) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1334630E-01 (-0.3830754E-02) number of electron 63.9999963 magnetization augmentation part -0.5823766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5343 2.2710 1.8193 1.8193 0.8424 0.8424 0.8573 0.5448 0.5448 0.4501 0.4501 0.3774 0.2853 0.2380 0.0541 0.0620 0.0698 0.2113 0.1973 0.1857 0.1548 0.1548 0.1157 0.1378 0.1378 free energy = -0.411554111928E+02 energy without entropy= -0.408312978631E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 26) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.5986325E-02 (-0.7530669E-03) number of electron 63.9999962 magnetization augmentation part -0.5657322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5543 2.5026 1.8848 1.8848 0.8587 0.8587 0.8084 0.5976 0.5976 0.4549 0.4549 0.4166 0.4166 0.3425 0.2676 0.2405 0.1915 0.1915 0.0541 0.0620 0.0698 0.1551 0.1551 0.1157 0.1381 0.1381 free energy = -0.411613975180E+02 energy without entropy= -0.408406262367E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 27) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.4049987E-02 (-0.6916975E-03) number of electron 63.9999960 magnetization augmentation part -0.5498064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5830 2.6738 2.0549 2.0549 0.9878 0.9878 0.8195 0.6552 0.6552 0.4767 0.4767 0.4350 0.4350 0.3632 0.2973 0.2752 0.2395 0.1916 0.1916 0.0541 0.0620 0.0698 0.1551 0.1551 0.1157 0.1381 0.1381 free energy = -0.411654475047E+02 energy without entropy= -0.408531977985E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 28) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) : 0.1159606E-02 (-0.2815195E-03) number of electron 63.9999962 magnetization augmentation part -0.5620162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6023 2.5996 2.2808 2.2808 1.0871 1.0871 0.8615 0.6854 0.6854 0.4870 0.4870 0.4310 0.4310 0.4053 0.3526 0.3218 0.2695 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551 0.1157 0.1381 0.1381 free energy = -0.411642878990E+02 energy without entropy= -0.408468827706E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 29) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.9322989E-04 (-0.1022468E-03) number of electron 63.9999961 magnetization augmentation part -0.5496503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6181 2.5635 2.3117 2.3117 1.1855 1.1855 0.8447 0.8447 0.6775 0.6775 0.4745 0.4745 0.4558 0.4558 0.4074 0.3251 0.3251 0.2758 0.2385 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551 0.1157 0.1381 0.1381 free energy = -0.411643811289E+02 energy without entropy= -0.408513447606E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 30) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.8200552E-04 (-0.6414345E-04) number of electron 63.9999961 magnetization augmentation part -0.5415866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6361 2.5940 2.5095 2.5095 1.2117 1.2117 0.7930 0.7777 0.7777 0.6959 0.6959 0.4561 0.4561 0.4696 0.4696 0.3873 0.3242 0.3242 0.2738 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1157 0.1551 0.1551 0.1381 0.1381 free energy = -0.411642991234E+02 energy without entropy= -0.408527527199E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 31) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2772274E-03 (-0.1187864E-04) number of electron 63.9999961 magnetization augmentation part -0.5433526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6606 2.7946 2.6191 2.6191 1.3000 1.3000 0.8960 0.8960 0.8479 0.6688 0.6688 0.4889 0.4889 0.4524 0.4524 0.4826 0.4084 0.3245 0.3245 0.2740 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1157 0.1551 0.1551 0.1381 0.1381 free energy = -0.411645763508E+02 energy without entropy= -0.408527764251E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 32) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) : 0.5286370E-04 (-0.5529332E-05) number of electron 63.9999961 magnetization augmentation part -0.5432339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6786 3.1937 2.1995 2.1995 2.0966 1.1469 1.0922 1.0922 0.7495 0.7495 0.6797 0.6797 0.4776 0.4776 0.4547 0.4547 0.4570 0.4027 0.3249 0.3249 0.2742 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551 0.1157 0.1381 0.1381 free energy = -0.411645234871E+02 energy without entropy= -0.408525465608E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 33) --------------------------------------- eigenvalue-minimisations : 275 total energy-change (2. order) :-0.3009198E-04 (-0.5990689E-05) number of electron 63.9999961 magnetization augmentation part -0.5411504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7096 3.7152 2.6282 2.2135 2.2135 1.2062 1.2062 0.9566 0.8305 0.8305 0.6554 0.6554 0.4921 0.4921 0.4513 0.4513 0.4427 0.4427 0.3893 0.3250 0.3250 0.2741 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551 0.1157 0.1381 0.1381 free energy = -0.411645535790E+02 energy without entropy= -0.408530440398E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 34) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2951092E-04 (-0.3756196E-05) number of electron 63.9999961 magnetization augmentation part -0.5409322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7220 3.9585 2.6725 2.2073 2.2073 1.2783 1.2783 0.9024 0.9024 0.8657 0.6757 0.6757 0.5593 0.5593 0.4532 0.4532 0.4799 0.4799 0.3925 0.3925 0.3248 0.3248 0.2742 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1551 0.1551 0.1157 0.1381 0.1381 free energy = -0.411645830900E+02 energy without entropy= -0.408529424392E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 35) --------------------------------------- eigenvalue-minimisations : 202 total energy-change (2. order) : 0.2300475E-04 (-0.3363543E-05) number of electron 63.9999961 magnetization augmentation part -0.5423401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7149 3.7967 2.5901 2.2617 2.2617 1.2727 1.2727 0.9031 0.9031 0.9082 0.6786 0.6786 0.6134 0.6134 0.4772 0.4772 0.4543 0.4543 0.4371 0.4371 0.3807 0.3250 0.3250 0.2741 0.2386 0.0541 0.0620 0.0698 0.1916 0.1916 0.1157 0.1551 0.1551 0.1381 0.1381 free energy = -0.411645600852E+02 energy without entropy= -0.408526952479E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 36) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.8765216E-05 (-0.5680197E-06) number of electron 63.9999961 magnetization augmentation part -0.5423401 magnetization free energy = -0.411645688504E+02 energy without entropy= -0.408528181761E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.5608 2 -73.9505 3 -74.0848 4 -96.2528 5 -95.6311 6 -96.0038 7 -95.5504 8 -95.6756 9 -95.2830 10 -78.9534 11 -40.5015 12 -40.6365 13 -40.5418 14 -40.7430 15 -39.9961 16 -40.2132 17 -40.3816 18 -40.8282 19 -40.4597 20 -40.1851 21 -40.9995 22 -40.8605 23 -40.7412 24 -40.6962 25 -41.0257 26 -40.6579 27 -40.9732 28 -40.5581 29 -40.9293 E-fermi : -4.8353 XC(G=0): -3.1474 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7238 2.00000 2 -16.8610 2.00000 3 -16.3286 2.00000 4 -16.2885 2.00000 5 -12.1847 2.00000 6 -12.0303 2.00000 7 -11.7105 2.00000 8 -11.5767 2.00000 9 -11.3087 2.00000 10 -10.9569 2.00000 11 -7.5493 2.00000 12 -6.9166 2.00000 13 -6.8529 2.00000 14 -6.7804 2.00000 15 -6.4874 2.00000 16 -6.2719 2.00000 17 -6.0920 2.00000 18 -5.6792 2.00000 19 -5.6328 2.00000 20 -5.3134 2.00372 21 -5.2401 2.01478 22 -5.1656 2.04138 23 -5.1585 2.04464 24 -5.0899 2.07024 25 -5.0023 1.99694 26 -4.9808 1.93832 27 -4.9658 1.88433 28 -4.9225 1.66628 29 -4.9072 1.56735 30 -4.8908 1.45013 31 -4.8712 1.29841 32 -4.8507 1.13050 33 -4.8264 0.92504 34 -4.8165 0.84157 35 -4.7842 0.58280 36 -4.7715 0.48944 37 -4.7356 0.26136 38 -4.7239 0.20078 39 -4.6197 -0.06287 40 -4.5725 -0.06876 41 -4.4956 -0.03722 42 -4.4175 -0.01188 43 -4.3204 -0.00165 44 -4.2620 -0.00039 45 -4.2041 -0.00008 46 -3.9681 -0.00000 47 -3.8925 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7236 2.00000 2 -16.8609 2.00000 3 -16.3286 2.00000 4 -16.2885 2.00000 5 -12.1847 2.00000 6 -12.0303 2.00000 7 -11.7104 2.00000 8 -11.5767 2.00000 9 -11.3087 2.00000 10 -10.9569 2.00000 11 -7.5497 2.00000 12 -6.9165 2.00000 13 -6.8559 2.00000 14 -6.7766 2.00000 15 -6.4844 2.00000 16 -6.2767 2.00000 17 -6.0945 2.00000 18 -5.6805 2.00000 19 -5.6309 2.00000 20 -5.3068 2.00427 21 -5.2538 2.01172 22 -5.1784 2.03576 23 -5.1381 2.05405 24 -5.0949 2.06941 25 -4.9999 1.99150 26 -4.9695 1.89872 27 -4.9383 1.75652 28 -4.9109 1.59217 29 -4.8903 1.44708 30 -4.8847 1.40418 31 -4.8698 1.28781 32 -4.8495 1.12014 33 -4.8346 0.99404 34 -4.8270 0.92975 35 -4.7884 0.61493 36 -4.7704 0.48191 37 -4.7353 0.26020 38 -4.7114 0.14305 39 -4.6423 -0.04219 40 -4.6029 -0.06958 41 -4.5164 -0.04664 42 -4.4231 -0.01306 43 -4.3215 -0.00169 44 -4.2589 -0.00036 45 -4.2017 -0.00007 46 -3.9593 -0.00000 47 -3.8942 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7236 2.00000 2 -16.8610 2.00000 3 -16.3286 2.00000 4 -16.2885 2.00000 5 -12.1846 2.00000 6 -12.0303 2.00000 7 -11.7105 2.00000 8 -11.5767 2.00000 9 -11.3087 2.00000 10 -10.9569 2.00000 11 -7.5492 2.00000 12 -6.9162 2.00000 13 -6.8530 2.00000 14 -6.7803 2.00000 15 -6.4876 2.00000 16 -6.2712 2.00000 17 -6.0919 2.00000 18 -5.6787 2.00000 19 -5.6336 2.00000 20 -5.3127 2.00377 21 -5.2347 2.01614 22 -5.1652 2.04156 23 -5.1244 2.05997 24 -5.0899 2.07024 25 -5.0720 2.07037 26 -4.9831 1.94568 27 -4.9508 1.81959 28 -4.9189 1.64384 29 -4.9050 1.55214 30 -4.8890 1.43732 31 -4.8785 1.35653 32 -4.8486 1.11272 33 -4.8363 1.00897 34 -4.8145 0.82521 35 -4.7738 0.50604 36 -4.7523 0.36045 37 -4.7366 0.26712 38 -4.7175 0.16989 39 -4.6173 -0.06423 40 -4.5753 -0.06935 41 -4.4962 -0.03751 42 -4.4198 -0.01236 43 -4.3228 -0.00175 44 -4.2646 -0.00041 45 -4.2040 -0.00008 46 -3.9690 -0.00000 47 -3.9012 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7235 2.00000 2 -16.8609 2.00000 3 -16.3285 2.00000 4 -16.2885 2.00000 5 -12.1846 2.00000 6 -12.0303 2.00000 7 -11.7105 2.00000 8 -11.5767 2.00000 9 -11.3087 2.00000 10 -10.9569 2.00000 11 -7.5496 2.00000 12 -6.9161 2.00000 13 -6.8559 2.00000 14 -6.7765 2.00000 15 -6.4847 2.00000 16 -6.2760 2.00000 17 -6.0944 2.00000 18 -5.6802 2.00000 19 -5.6315 2.00000 20 -5.3045 2.00448 21 -5.2513 2.01224 22 -5.1524 2.04748 23 -5.1251 2.05970 24 -5.0999 2.06831 25 -5.0780 2.07088 26 -4.9418 1.77523 27 -4.9331 1.72808 28 -4.9146 1.61626 29 -4.8960 1.48881 30 -4.8834 1.39468 31 -4.8757 1.33461 32 -4.8457 1.08839 33 -4.8415 1.05264 34 -4.8133 0.81569 35 -4.7819 0.56542 36 -4.7708 0.48426 37 -4.7235 0.19847 38 -4.7115 0.14354 39 -4.6381 -0.04721 40 -4.6045 -0.06922 41 -4.5193 -0.04799 42 -4.4236 -0.01318 43 -4.3234 -0.00177 44 -4.2613 -0.00038 45 -4.2016 -0.00007 46 -3.9562 -0.00000 47 -3.9026 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.889 16.678 0.000 0.000 0.000 0.003 -0.004 0.002 16.678 20.029 0.000 0.000 0.001 0.003 -0.006 0.003 0.000 0.000 -7.318 -0.006 0.001 -10.142 -0.009 0.002 0.000 0.000 -0.006 -7.314 -0.004 -0.009 -10.136 -0.005 0.000 0.001 0.001 -0.004 -7.309 0.002 -0.005 -10.128 0.003 0.003 -10.142 -0.009 0.002 -13.409 -0.014 0.003 -0.004 -0.006 -0.009 -10.136 -0.005 -0.014 -13.400 -0.008 0.002 0.003 0.002 -0.005 -10.128 0.003 -0.008 -13.388 total augmentation occupancy for first ion, spin component: 1 3.164 -0.692 -0.227 0.425 -0.126 0.047 -0.076 0.029 -0.692 0.304 0.238 -0.481 0.121 -0.035 0.059 -0.020 -0.227 0.238 1.187 -0.212 0.105 -0.071 0.060 -0.038 0.425 -0.481 -0.212 1.362 -0.130 0.061 -0.129 0.035 -0.126 0.121 0.105 -0.130 1.256 -0.037 0.034 -0.068 0.047 -0.035 -0.071 0.061 -0.037 0.007 -0.009 0.005 -0.076 0.059 0.060 -0.129 0.034 -0.009 0.015 -0.005 0.029 -0.020 -0.038 0.035 -0.068 0.005 -0.005 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.62429 96.05672 -326.84151 -4.56531 -72.68663 -2.08322 Hartree 348.65743 659.14867 276.22644 -6.77631 -56.06000 -0.19766 E(xc) -195.06589 -195.04961 -194.95275 0.13647 -0.10159 0.03754 Local -741.14035 -1384.57271 -578.77863 8.06311 127.56086 -0.91100 n-local 165.60779 168.19966 162.20257 -0.91806 1.64895 -1.01536 augment -33.42615 -33.83192 -32.78002 -0.11756 -0.15400 0.20569 Kinetic 663.48077 654.99399 660.09103 2.87851 -0.19383 2.49314 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -27.0413925 -29.5859149 -29.3635740 -1.2991390 0.0137578 -1.4708663 in kB -20.0579195 -21.9453158 -21.7803947 -0.9636348 0.0102048 -1.0910132 external PRESSURE = -21.2612100 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.820E+01 -.483E+01 0.212E+02 -.490E+01 0.108E+02 -.341E+02 -.338E+01 -.784E+01 0.177E+02 -.174E-02 -.472E-02 0.348E-02 0.172E+02 0.177E+02 -.235E+02 -.162E+02 -.189E+02 0.250E+02 -.159E+01 0.196E+01 -.205E+01 -.227E-02 0.172E-02 0.348E-03 -.138E+02 -.135E+02 0.860E+01 0.131E+02 0.146E+02 -.824E+01 0.137E+01 -.185E+01 -.701E+00 -.819E-03 0.303E-03 0.357E-03 -.317E+00 -.104E+02 -.233E+02 0.778E+00 0.109E+02 0.248E+02 -.102E+01 -.736E+00 -.262E+01 -.125E-02 0.373E-02 0.769E-03 -.170E+02 0.687E+01 0.159E+02 0.131E+02 -.886E+01 -.144E+02 0.446E+01 0.236E+01 -.185E+01 0.178E-03 0.108E-02 0.550E-03 -.251E+02 -.523E+01 -.165E+02 0.269E+02 0.622E+01 0.174E+02 -.282E+01 -.155E+01 -.122E+01 -.304E-03 -.110E-03 0.304E-03 -.267E+02 0.155E+01 -.367E+02 0.265E+02 -.257E+01 0.398E+02 -.422E+00 0.129E+01 -.453E+01 0.125E-03 -.907E-03 0.963E-03 0.257E+02 0.640E+01 0.443E+01 -.289E+02 -.106E+02 -.238E+01 0.404E+01 0.614E+01 -.288E+01 0.439E-03 -.168E-02 0.409E-03 0.249E+02 -.247E+02 0.186E+02 -.271E+02 0.262E+02 -.177E+02 0.294E+01 -.154E+01 -.134E+01 -.306E-02 -.179E-02 0.927E-03 -.102E+02 0.182E+02 0.211E+02 0.109E+02 -.186E+02 -.212E+02 -.916E+00 0.550E+00 0.220E+00 -.233E-02 -.435E-03 0.558E-03 -.388E+01 0.745E+01 0.112E+02 0.528E+01 -.102E+02 -.115E+02 -.144E+01 0.263E+01 0.325E+00 -.633E-03 -.877E-03 0.143E-03 -.303E+01 -.139E+01 0.247E+01 0.298E+01 0.134E+01 -.239E+01 0.336E-02 0.156E-01 -.545E-02 0.475E-03 -.272E-03 -.153E-03 -.162E+02 -.573E+01 0.151E+02 0.172E+02 0.630E+01 -.157E+02 -.164E+01 -.110E+01 0.137E+01 0.215E-04 0.433E-03 -.491E-04 0.989E+01 -.356E+01 -.997E+01 -.977E+01 0.257E+01 0.902E+01 0.413E-01 -.125E+00 -.243E+00 0.761E-03 -.183E-02 0.737E-04 -.176E+01 -.111E+00 -.424E+00 0.167E+01 0.912E-01 0.733E+00 -.300E-01 0.276E-01 0.879E-01 -.900E-03 -.479E-03 -.109E-02 -.946E+01 -.124E+01 0.388E+01 0.912E+01 0.133E+01 -.389E+01 -.107E+00 0.104E+00 0.173E-01 -.195E-03 -.347E-03 0.193E-03 -.388E+01 -.834E-01 -.404E+01 0.449E+01 0.358E+00 0.402E+01 0.687E-01 -.409E-02 0.271E-01 -.581E-03 0.132E-03 0.589E-04 0.310E+01 0.208E+01 -.407E+01 -.317E+01 -.179E+01 0.390E+01 -.148E-01 0.629E-01 -.146E-01 0.120E-02 -.214E-03 0.605E-04 0.683E+01 -.322E+00 0.427E+01 -.632E+01 0.389E+00 -.361E+01 0.873E-01 -.473E-01 0.204E+00 -.225E-04 0.831E-03 -.935E-04 0.245E+01 -.814E+01 -.618E+01 -.288E+01 0.783E+01 0.594E+01 -.371E+00 -.655E+00 -.351E+00 0.217E-03 0.187E-03 0.191E-04 -.117E+01 -.428E+01 0.125E+01 0.118E+01 0.371E+01 -.156E+01 0.512E-01 -.153E+00 0.155E-02 0.112E-03 0.433E-03 0.115E-04 0.261E+01 -.381E+01 0.123E+02 -.266E+01 0.334E+01 -.114E+02 -.540E-02 -.179E+00 0.369E+00 0.315E-03 0.536E-04 -.366E-03 0.165E+02 0.189E+02 -.303E+02 -.159E+02 -.178E+02 0.286E+02 0.940E+00 0.129E+01 -.176E+01 -.122E-02 -.268E-02 0.152E-02 0.805E+01 -.321E+01 -.737E+01 -.769E+01 0.280E+01 0.696E+01 0.820E-01 -.126E+00 -.617E-01 0.401E-03 0.123E-02 0.376E-03 0.133E+02 -.227E+00 0.624E+01 -.131E+02 0.211E+00 -.473E+01 0.299E-01 0.719E-01 0.256E+00 0.151E-02 -.271E-02 0.183E-02 -.342E+01 -.402E+00 -.726E+00 0.333E+01 -.657E+00 0.897E+00 -.524E-01 -.121E+00 0.294E-01 0.308E-03 0.551E-04 0.174E-03 -.398E+01 0.265E+01 -.257E+01 0.364E+01 -.187E+01 0.259E+01 -.375E-01 0.156E+00 0.109E-01 0.135E-03 -.141E-04 0.534E-04 0.304E+01 0.335E+01 0.102E+02 -.345E+01 -.264E+01 -.955E+01 -.831E-01 0.114E+00 0.197E+00 -.757E-05 -.312E-03 -.244E-03 -.201E+01 0.522E+01 0.784E+01 0.186E+01 -.452E+01 -.736E+01 -.324E-01 0.455E-01 0.511E-01 -.229E-04 0.213E-03 -.159E-03 ----------------------------------------------------------------------------------------------- -.134E+00 -.791E+00 -.118E+01 0.533E-14 0.151E-13 -.160E-13 0.147E+00 0.790E+00 0.119E+01 -.916E-02 -.898E-02 0.110E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.03018 11.68024 7.79926 -0.080531 -1.836605 4.817451 14.50379 7.75794 9.39604 -0.571413 0.765847 -0.627972 7.25359 4.86224 5.22282 0.653504 -0.760276 -0.340680 1.20368 3.80237 9.32420 -0.560578 -0.226278 -1.098011 3.86141 0.81190 5.81566 0.574546 0.366294 -0.370500 6.45515 1.43420 10.03599 -1.071013 -0.560471 -0.385972 3.07387 0.15457 9.84633 -0.652892 0.265824 -1.441415 11.78808 1.04449 6.80949 0.861567 1.976670 -0.836013 0.52051 8.98278 3.93827 0.803067 -0.054387 -0.376695 1.94094 5.56433 4.65509 -0.245132 0.141742 0.092872 1.23306 7.63391 3.74568 -0.041448 -0.159482 -0.007213 7.56827 7.88840 2.08821 -0.048286 -0.029493 0.071383 4.99922 1.55048 4.88460 -0.707838 -0.526940 0.748803 12.61829 10.73866 9.70918 0.161845 -1.113912 -1.186693 1.68420 9.67908 0.69729 -0.116520 0.007311 0.395202 4.08991 8.94178 4.06364 -0.449879 0.199069 0.002617 4.48648 6.63478 8.85219 0.676212 0.270583 0.010914 10.06272 9.11209 9.99758 -0.081709 0.352076 -0.181842 14.84887 3.85978 6.40097 0.597939 0.021185 0.860286 12.65970 2.70181 7.84728 -0.808643 -0.961369 -0.585647 10.10951 3.75682 5.55280 0.059027 -0.715692 -0.304412 11.76527 2.18135 4.43896 -0.056267 -0.641790 1.272226 0.49180 10.94369 8.85553 1.608427 2.377489 -3.430838 12.31323 4.21748 9.35014 0.440542 -0.527546 -0.472393 13.25887 9.46897 8.27440 0.237013 0.052897 1.775368 7.51516 9.85814 8.88796 -0.136302 -1.179489 0.199455 6.80853 7.79201 8.83669 -0.371214 0.930586 0.031010 12.85446 0.06792 4.17827 -0.489369 0.823816 0.841294 8.48064 2.36668 3.77241 -0.184654 0.742341 0.527417 ----------------------------------------------------------------------------------- total drift: 0.003035 -0.009416 0.016683 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -41.1645688504 eV energy without entropy= -40.8528181761 energy(sigma->0) = -41.06065196 d Force =-0.1017248E+02[-0.659E+01,-0.138E+02] d Energy =-0.1024249E+02 0.700E-01 d Force = 0.9397507E+02[ 0.669E+02, 0.121E+03] d Ewald = 0.9007405E+02 0.390E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.392E+01 g(Stress)= 0.000E+00 retain information from N= 4 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 9.6920 eigenvalue spectrum of G is 34.8694 2.5886 0.7328 0.5772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1205864E+01 (-0.9793473E+01) number of electron 63.9999993 magnetization augmentation part -0.6109958 magnetization free energy = -0.423704241295E+02 energy without entropy= -0.420147367318E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1265287E+02 (-0.5597834E+01) number of electron 63.9999984 magnetization augmentation part 0.1895452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1913 0.1913 free energy = -0.550232909040E+02 energy without entropy= -0.550324445272E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.5487045E+01 (-0.1857795E+01) number of electron 64.0000021 magnetization augmentation part -1.4409001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1271 0.1929 0.0614 free energy = -0.495362458119E+02 energy without entropy= -0.497227154481E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.5119862E+01 (-0.2654086E+00) number of electron 63.9999978 magnetization augmentation part -0.3257279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0926 0.1613 0.0689 0.0475 free energy = -0.444163839486E+02 energy without entropy= -0.444611793806E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) : 0.1424167E+01 (-0.9933956E-01) number of electron 63.9999989 magnetization augmentation part -0.3454862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1743 0.2935 0.2935 0.0551 0.0551 free energy = -0.429922170082E+02 energy without entropy= -0.427912603426E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3047461E+00 (-0.4822916E+00) number of electron 63.9999998 magnetization augmentation part -0.6228301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1521 0.2887 0.2887 0.0667 0.0667 0.0498 free energy = -0.432969631230E+02 energy without entropy= -0.432669592186E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.6704524E+00 (-0.1915077E+00) number of electron 63.9999994 magnetization augmentation part -0.5119820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1699 0.4028 0.2223 0.2223 0.0638 0.0638 0.0442 free energy = -0.426265107459E+02 energy without entropy= -0.423054436701E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 8) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.5451097E-01 (-0.6368776E-01) number of electron 63.9999993 magnetization augmentation part -0.5508698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1658 0.4334 0.2152 0.2152 0.1271 0.0632 0.0632 0.0434 free energy = -0.425719997743E+02 energy without entropy= -0.422470865804E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 9) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1268165E-01 (-0.3208498E-01) number of electron 63.9999992 magnetization augmentation part -0.5761550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1866 0.3938 0.3938 0.2312 0.2312 0.0644 0.0644 0.0703 0.0436 free energy = -0.425846814215E+02 energy without entropy= -0.422552318674E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2207900E-01 (-0.1655465E-01) number of electron 63.9999993 magnetization augmentation part -0.4902623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2618 0.7335 0.7335 0.2354 0.2354 0.1788 0.0642 0.0642 0.0676 0.0436 free energy = -0.425626024182E+02 energy without entropy= -0.422444690147E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1200224E-01 (-0.7876663E-02) number of electron 63.9999994 magnetization augmentation part -0.5442415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2870 0.8675 0.8675 0.2349 0.2349 0.2545 0.1714 0.0642 0.0642 0.0678 0.0436 free energy = -0.425746046535E+02 energy without entropy= -0.422279658310E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1271366E-01 (-0.7831271E-02) number of electron 63.9999993 magnetization augmentation part -0.5193454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3226 0.9729 0.9729 0.5285 0.2344 0.2344 0.2151 0.1509 0.0642 0.0642 0.0436 0.0678 free energy = -0.425618909915E+02 energy without entropy= -0.422174169233E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.7058426E-02 (-0.3795668E-02) number of electron 63.9999993 magnetization augmentation part -0.5400449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3435 1.0919 1.0919 0.6407 0.2343 0.2343 0.2721 0.1704 0.1467 0.0642 0.0642 0.0436 0.0678 free energy = -0.425689494172E+02 energy without entropy= -0.422300314515E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 14) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) : 0.3805070E-02 (-0.2175414E-02) number of electron 63.9999992 magnetization augmentation part -0.5133813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3899 1.7445 0.8812 0.6705 0.5513 0.2340 0.2340 0.2131 0.1650 0.0642 0.0642 0.0436 0.0678 0.1358 free energy = -0.425651443474E+02 energy without entropy= -0.422283812277E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3143925E-02 (-0.1553276E-02) number of electron 63.9999993 magnetization augmentation part -0.5190452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4138 2.0666 0.8801 0.6942 0.6942 0.2339 0.2339 0.2542 0.1949 0.0436 0.0642 0.0642 0.0678 0.1633 0.1384 free energy = -0.425682882723E+02 energy without entropy= -0.422288605327E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 16) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) : 0.3889812E-02 (-0.9915243E-03) number of electron 63.9999993 magnetization augmentation part -0.5233442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4600 2.3909 0.9559 0.9559 0.6863 0.4856 0.2339 0.2339 0.2292 0.0436 0.0642 0.0642 0.0678 0.1893 0.1610 0.1387 free energy = -0.425643984598E+02 energy without entropy= -0.422221792887E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1799820E-02 (-0.3272667E-03) number of electron 63.9999992 magnetization augmentation part -0.5280730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4749 2.4994 1.0733 1.0733 0.6092 0.6092 0.2340 0.2340 0.2983 0.2377 0.0436 0.0642 0.0642 0.0678 0.1896 0.1616 0.1384 free energy = -0.425661982798E+02 energy without entropy= -0.422242732752E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 18) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) : 0.9491161E-03 (-0.2360402E-03) number of electron 63.9999993 magnetization augmentation part -0.5255228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4827 2.5353 1.1401 1.1401 0.6297 0.6297 0.3531 0.3531 0.2340 0.2340 0.2280 0.0436 0.0642 0.0642 0.0678 0.1897 0.1613 0.1384 free energy = -0.425652491637E+02 energy without entropy= -0.422232727739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 19) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2333790E-03 (-0.2864752E-04) number of electron 63.9999993 magnetization augmentation part -0.5228952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5031 2.5517 1.2267 1.2267 0.7051 0.7051 0.5196 0.3490 0.3490 0.2340 0.2340 0.2257 0.0436 0.0642 0.0642 0.0678 0.1897 0.1613 0.1385 free energy = -0.425654825427E+02 energy without entropy= -0.422247945714E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 20) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.9670528E-04 (-0.1145155E-04) number of electron 63.9999993 magnetization augmentation part -0.5228829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5313 2.6599 1.7242 1.0894 0.8203 0.8203 0.4575 0.4575 0.2340 0.2340 0.3215 0.3215 0.0436 0.0642 0.0642 0.0678 0.2253 0.1897 0.1613 0.1385 free energy = -0.425655792480E+02 energy without entropy= -0.422245930158E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 21) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.1769222E-04 (-0.1194916E-04) number of electron 63.9999993 magnetization augmentation part -0.5221482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5551 2.7511 1.9827 1.0015 1.0015 0.8300 0.5756 0.5756 0.2340 0.2340 0.3529 0.3041 0.3041 0.0436 0.0642 0.0642 0.0678 0.2250 0.1898 0.1613 0.1385 free energy = -0.425655969402E+02 energy without entropy= -0.422250828110E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 22) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.4961227E-04 (-0.2285746E-05) number of electron 63.9999993 magnetization augmentation part -0.5223451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5618 2.8077 2.1100 1.0871 1.0871 0.7845 0.6214 0.6214 0.2340 0.2340 0.3659 0.3159 0.3159 0.0436 0.0642 0.0642 0.0678 0.2594 0.2239 0.1898 0.1613 0.1385 free energy = -0.425656465525E+02 energy without entropy= -0.422250222206E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 23) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.1052237E-04 (-0.1792814E-05) number of electron 63.9999993 magnetization augmentation part -0.5224362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6014 3.0297 2.4529 1.2866 1.2866 0.7622 0.7622 0.5792 0.4612 0.3834 0.2340 0.2340 0.3174 0.3174 0.0436 0.0642 0.0642 0.0678 0.2249 0.1898 0.1385 0.1613 0.1697 free energy = -0.425656570748E+02 energy without entropy= -0.422249042140E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 24) --------------------------------------- eigenvalue-minimisations : 209 total energy-change (2. order) :-0.1479280E-04 (-0.4711176E-05) number of electron 63.9999993 magnetization augmentation part -0.5229380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6182 3.2768 2.4942 1.3131 1.3131 0.8388 0.8388 0.5945 0.5258 0.4069 0.4069 0.2340 0.2340 0.3108 0.3108 0.0436 0.0642 0.0642 0.0678 0.2246 0.1898 0.1385 0.1613 0.1673 free energy = -0.425656718677E+02 energy without entropy= -0.422248137758E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 25) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.1906793E-04 (-0.7600654E-06) number of electron 63.9999993 magnetization augmentation part -0.5228069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 3.7184 2.5089 1.3558 1.3558 1.0584 1.0584 0.6373 0.6373 0.4752 0.4235 0.4235 0.2340 0.2340 0.3082 0.3082 0.0436 0.0642 0.0642 0.0678 0.2247 0.1898 0.1385 0.1613 0.1675 free energy = -0.425656909356E+02 energy without entropy= -0.422249618296E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 26) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.7713621E-05 (-0.9107643E-06) number of electron 63.9999993 magnetization augmentation part -0.5228069 magnetization free energy = -0.425656986492E+02 energy without entropy= -0.422249492331E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.3748 2 -73.8913 3 -74.0771 4 -96.2381 5 -95.5413 6 -95.9273 7 -95.5092 8 -95.5278 9 -95.2542 10 -78.9434 11 -40.4635 12 -40.6248 13 -40.9175 14 -40.8653 15 -39.9840 16 -40.1911 17 -40.5656 18 -40.8373 19 -40.4475 20 -40.1600 21 -40.9934 22 -40.7982 23 -41.0957 24 -40.6887 25 -41.0783 26 -40.6293 27 -41.0181 28 -40.5520 29 -40.9370 E-fermi : -4.8267 XC(G=0): -3.1332 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7161 2.00000 2 -17.2880 2.00000 3 -16.3222 2.00000 4 -16.2684 2.00000 5 -12.4256 2.00000 6 -11.9929 2.00000 7 -11.7225 2.00000 8 -11.5584 2.00000 9 -11.3059 2.00000 10 -10.8813 2.00000 11 -7.7193 2.00000 12 -7.0251 2.00000 13 -6.9492 2.00000 14 -6.7905 2.00000 15 -6.7423 2.00000 16 -6.2648 2.00000 17 -5.9824 2.00000 18 -5.6890 2.00000 19 -5.6427 2.00000 20 -5.3202 2.00267 21 -5.2891 2.00515 22 -5.2006 2.02382 23 -5.1308 2.05348 24 -5.1173 2.05935 25 -5.0019 2.01404 26 -4.9654 1.91512 27 -4.9580 1.88746 28 -4.9004 1.57896 29 -4.9002 1.57766 30 -4.8848 1.46975 31 -4.8631 1.30270 32 -4.8432 1.13881 33 -4.8217 0.95736 34 -4.8048 0.81614 35 -4.7756 0.58249 36 -4.7732 0.56461 37 -4.7381 0.32539 38 -4.7074 0.16303 39 -4.6128 -0.06186 40 -4.5455 -0.06311 41 -4.4805 -0.03443 42 -4.3683 -0.00557 43 -4.3081 -0.00151 44 -4.2468 -0.00032 45 -4.1903 -0.00007 46 -3.9650 -0.00000 47 -3.8598 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7160 2.00000 2 -17.2879 2.00000 3 -16.3222 2.00000 4 -16.2684 2.00000 5 -12.4256 2.00000 6 -11.9929 2.00000 7 -11.7225 2.00000 8 -11.5584 2.00000 9 -11.3059 2.00000 10 -10.8813 2.00000 11 -7.7196 2.00000 12 -7.0248 2.00000 13 -6.9503 2.00000 14 -6.7894 2.00000 15 -6.7403 2.00000 16 -6.2671 2.00000 17 -5.9871 2.00000 18 -5.6912 2.00000 19 -5.6420 2.00000 20 -5.3099 2.00334 21 -5.2700 2.00747 22 -5.2282 2.01559 23 -5.1487 2.04521 24 -5.1083 2.06294 25 -4.9919 1.99286 26 -4.9663 1.91850 27 -4.9226 1.71735 28 -4.9014 1.58604 29 -4.8819 1.44774 30 -4.8738 1.38623 31 -4.8494 1.19065 32 -4.8432 1.13887 33 -4.8298 1.02654 34 -4.8196 0.94033 35 -4.7813 0.62627 36 -4.7594 0.46495 37 -4.7393 0.33294 38 -4.7018 0.13863 39 -4.6191 -0.05728 40 -4.6001 -0.06800 41 -4.4831 -0.03553 42 -4.3914 -0.00868 43 -4.3074 -0.00149 44 -4.2430 -0.00029 45 -4.1880 -0.00006 46 -3.9432 -0.00000 47 -3.8613 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7160 2.00000 2 -17.2880 2.00000 3 -16.3222 2.00000 4 -16.2684 2.00000 5 -12.4256 2.00000 6 -11.9929 2.00000 7 -11.7225 2.00000 8 -11.5584 2.00000 9 -11.3059 2.00000 10 -10.8813 2.00000 11 -7.7192 2.00000 12 -7.0248 2.00000 13 -6.9495 2.00000 14 -6.7897 2.00000 15 -6.7429 2.00000 16 -6.2642 2.00000 17 -5.9822 2.00000 18 -5.6879 2.00000 19 -5.6434 2.00000 20 -5.3203 2.00267 21 -5.2869 2.00538 22 -5.1898 2.02769 23 -5.1181 2.05904 24 -5.1039 2.06455 25 -5.0640 2.07044 26 -4.9855 1.97711 27 -4.9233 1.72150 28 -4.9086 1.63263 29 -4.8941 1.53598 30 -4.8793 1.42832 31 -4.8705 1.36095 32 -4.8432 1.13877 33 -4.8290 1.01989 34 -4.8044 0.81262 35 -4.7810 0.62404 36 -4.7476 0.38518 37 -4.7340 0.30103 38 -4.6999 0.13069 39 -4.6100 -0.06351 40 -4.5491 -0.06441 41 -4.4806 -0.03446 42 -4.3697 -0.00573 43 -4.3100 -0.00158 44 -4.2513 -0.00037 45 -4.1903 -0.00007 46 -3.9653 -0.00000 47 -3.8688 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7159 2.00000 2 -17.2879 2.00000 3 -16.3222 2.00000 4 -16.2684 2.00000 5 -12.4256 2.00000 6 -11.9929 2.00000 7 -11.7225 2.00000 8 -11.5584 2.00000 9 -11.3059 2.00000 10 -10.8814 2.00000 11 -7.7195 2.00000 12 -7.0245 2.00000 13 -6.9505 2.00000 14 -6.7886 2.00000 15 -6.7410 2.00000 16 -6.2665 2.00000 17 -5.9869 2.00000 18 -5.6904 2.00000 19 -5.6423 2.00000 20 -5.3078 2.00349 21 -5.2697 2.00752 22 -5.2226 2.01706 23 -5.1189 2.05869 24 -5.1024 2.06505 25 -5.0765 2.07074 26 -4.9299 1.75775 27 -4.9236 1.72276 28 -4.9023 1.59207 29 -4.8888 1.49839 30 -4.8750 1.39580 31 -4.8599 1.27668 32 -4.8362 1.08015 33 -4.8352 1.07202 34 -4.8058 0.82411 35 -4.7739 0.56989 36 -4.7646 0.50174 37 -4.7265 0.25891 38 -4.7005 0.13326 39 -4.6129 -0.06176 40 -4.6019 -0.06733 41 -4.4862 -0.03690 42 -4.3917 -0.00872 43 -4.3088 -0.00154 44 -4.2471 -0.00033 45 -4.1880 -0.00006 46 -3.9405 -0.00000 47 -3.8704 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.870 16.655 0.001 -0.001 0.001 0.005 -0.007 0.004 16.655 20.001 0.001 -0.001 0.001 0.006 -0.009 0.005 0.001 0.001 -7.290 -0.008 -0.001 -10.099 -0.011 -0.001 -0.001 -0.001 -0.008 -7.287 -0.006 -0.011 -10.093 -0.009 0.001 0.001 -0.001 -0.006 -7.286 -0.001 -0.009 -10.093 0.005 0.006 -10.099 -0.011 -0.001 -13.339 -0.017 -0.001 -0.007 -0.009 -0.011 -10.093 -0.009 -0.017 -13.331 -0.014 0.004 0.005 -0.001 -0.009 -10.093 -0.001 -0.014 -13.330 total augmentation occupancy for first ion, spin component: 1 3.557 -0.939 -0.358 0.566 -0.253 0.084 -0.120 0.063 -0.939 0.426 0.343 -0.583 0.229 -0.057 0.085 -0.041 -0.358 0.343 1.286 -0.317 0.149 -0.095 0.085 -0.055 0.566 -0.583 -0.317 1.491 -0.239 0.086 -0.159 0.060 -0.253 0.229 0.149 -0.239 1.284 -0.055 0.059 -0.085 0.084 -0.057 -0.095 0.086 -0.055 0.011 -0.014 0.009 -0.120 0.085 0.085 -0.159 0.059 -0.014 0.021 -0.010 0.063 -0.041 -0.055 0.060 -0.085 0.009 -0.010 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -237.14473 98.55584 -325.47267 -2.23599 -73.36830 -5.54355 Hartree 351.06698 661.91593 278.37147 -8.27248 -55.06291 0.85993 E(xc) -195.76137 -195.78609 -195.66936 0.09434 -0.03881 0.01331 Local -747.25555 -1391.23272 -581.19956 8.67418 126.47566 1.64564 n-local 164.93416 166.97652 160.79905 -0.41779 1.88248 -0.91887 augment -33.32644 -33.69076 -32.53646 -0.19458 -0.19423 0.21181 Kinetic 665.08841 660.19644 662.59315 2.24479 -2.23173 1.98830 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.9292626 -27.5955537 -27.6450789 -0.1075179 -2.5378374 -1.7434251 in kB -19.9747472 -20.4689678 -20.5057031 -0.0797513 -1.8824378 -1.2931834 external PRESSURE = -20.3164727 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.301E+01 -.802E+01 0.231E+02 0.282E+01 0.165E+02 -.385E+02 -.601E+01 -.100E+02 0.192E+02 0.209E-02 0.269E-02 -.223E-03 0.171E+02 0.154E+02 -.233E+02 -.168E+02 -.155E+02 0.239E+02 -.422E+00 0.304E+00 -.893E+00 -.876E-04 -.134E-03 0.568E-03 -.137E+02 -.137E+02 0.872E+01 0.129E+02 0.149E+02 -.832E+01 0.140E+01 -.194E+01 -.757E+00 -.696E-03 -.948E-04 -.904E-03 -.181E+00 -.973E+01 -.230E+02 0.789E+00 0.103E+02 0.245E+02 -.123E+01 -.689E+00 -.253E+01 0.925E-03 -.229E-02 -.314E-03 -.134E+02 0.890E+01 0.137E+02 0.976E+01 -.107E+02 -.124E+02 0.355E+01 0.172E+01 -.108E+01 0.547E-03 0.929E-03 0.138E-03 -.272E+02 -.555E+01 -.165E+02 0.290E+02 0.677E+01 0.174E+02 -.315E+01 -.193E+01 -.131E+01 -.311E-03 0.310E-03 0.617E-03 -.238E+02 0.237E+01 -.343E+02 0.233E+02 -.342E+01 0.373E+02 0.302E+00 0.140E+01 -.426E+01 0.102E-02 0.118E-02 0.399E-03 0.258E+02 0.669E+01 0.507E+01 -.291E+02 -.113E+02 -.279E+01 0.397E+01 0.658E+01 -.315E+01 -.739E-03 0.515E-03 0.462E-03 0.246E+02 -.250E+02 0.184E+02 -.268E+02 0.265E+02 -.174E+02 0.304E+01 -.159E+01 -.139E+01 -.223E-03 0.155E-02 -.871E-03 -.101E+02 0.181E+02 0.209E+02 0.108E+02 -.185E+02 -.211E+02 -.902E+00 0.540E+00 0.239E+00 0.314E-02 -.186E-02 0.655E-03 -.363E+01 0.735E+01 0.112E+02 0.497E+01 -.101E+02 -.115E+02 -.140E+01 0.262E+01 0.312E+00 0.665E-04 0.442E-03 -.170E-03 -.307E+01 -.139E+01 0.245E+01 0.302E+01 0.135E+01 -.238E+01 0.378E-02 0.155E-01 -.509E-02 0.964E-04 -.526E-04 0.209E-03 -.172E+02 -.634E+01 0.157E+02 0.192E+02 0.756E+01 -.171E+02 -.197E+01 -.130E+01 0.161E+01 0.164E-03 0.353E-03 -.120E-03 0.106E+02 -.405E+01 -.111E+02 -.102E+02 0.269E+01 0.958E+01 0.131E+00 -.257E+00 -.418E+00 -.310E-03 0.787E-03 0.603E-03 -.166E+01 -.214E+00 -.308E+00 0.157E+01 0.180E+00 0.636E+00 -.317E-01 0.248E-01 0.925E-01 0.241E-04 0.651E-03 0.201E-03 -.950E+01 -.123E+01 0.381E+01 0.915E+01 0.133E+01 -.383E+01 -.110E+00 0.104E+00 0.166E-01 0.448E-03 0.215E-04 -.137E-03 -.315E+01 0.204E+00 -.398E+01 0.417E+01 0.266E+00 0.395E+01 0.137E+00 0.292E-01 0.238E-01 0.581E-03 -.255E-03 -.225E-03 0.261E+01 0.211E+01 -.409E+01 -.296E+01 -.187E+01 0.387E+01 -.435E-01 0.561E-01 -.197E-01 -.199E-03 0.273E-03 0.494E-03 0.681E+01 -.251E+00 0.425E+01 -.629E+01 0.320E+00 -.360E+01 0.867E-01 -.505E-01 0.203E+00 0.882E-04 -.394E-03 0.184E-03 0.225E+01 -.870E+01 -.711E+01 -.259E+01 0.852E+01 0.687E+01 -.407E+00 -.753E+00 -.461E+00 -.557E-04 -.133E-03 0.105E-03 -.110E+01 -.437E+01 0.132E+01 0.112E+01 0.379E+01 -.161E+01 0.570E-01 -.157E+00 0.449E-02 -.760E-03 0.167E-03 -.966E-04 0.279E+01 -.386E+01 0.128E+02 -.282E+01 0.342E+01 -.119E+02 0.736E-02 -.186E+00 0.414E+00 -.340E-03 -.154E-04 -.185E-03 0.213E+02 0.240E+02 -.350E+02 -.213E+02 -.240E+02 0.350E+02 0.160E+01 0.205E+01 -.270E+01 0.210E-03 0.780E-03 0.276E-03 0.814E+01 -.334E+01 -.744E+01 -.778E+01 0.296E+01 0.705E+01 0.796E-01 -.128E+00 -.606E-01 -.244E-03 -.549E-03 0.162E-05 0.117E+02 0.266E+01 0.580E+01 -.120E+02 -.181E+01 -.397E+01 -.106E+00 0.309E+00 0.385E+00 -.649E-03 0.977E-03 -.174E-03 -.307E+01 0.892E+00 -.529E+00 0.325E+01 -.142E+01 0.787E+00 -.102E-01 -.148E-01 0.407E-01 0.303E-04 0.353E-03 0.260E-03 -.515E+01 0.112E+01 -.268E+01 0.430E+01 -.101E+01 0.270E+01 -.140E+00 0.172E-01 0.102E-01 -.190E-04 -.499E-03 -.139E-03 0.295E+01 0.372E+01 0.104E+02 -.334E+01 -.299E+01 -.975E+01 -.803E-01 0.124E+00 0.199E+00 -.167E-03 -.349E-04 -.524E-03 -.203E+01 0.536E+01 0.796E+01 0.187E+01 -.464E+01 -.747E+01 -.349E-01 0.500E-01 0.541E-01 -.396E-03 0.405E-03 0.137E-04 ----------------------------------------------------------------------------------------------- 0.167E+01 0.306E+01 -.380E+01 0.577E-14 -.115E-13 0.178E-14 -.168E+01 -.307E+01 0.380E+01 0.423E-02 0.607E-02 0.110E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.99837 11.63995 7.85195 -0.170322 -1.515850 3.832728 14.56418 7.66796 9.43501 -0.168640 0.153724 -0.263210 7.26666 4.85212 5.21905 0.666312 -0.788476 -0.356190 1.20633 3.78943 9.31776 -0.620713 -0.162111 -1.066527 3.88490 0.83074 5.79328 -0.105886 -0.080852 0.188634 6.40326 1.40114 10.02401 -1.268609 -0.713856 -0.409702 3.17196 0.20426 9.89194 -0.276257 0.355986 -1.194228 11.83065 1.10709 6.78903 0.712262 1.927292 -0.868607 0.53520 8.98638 3.93312 0.844833 -0.105033 -0.392841 1.93094 5.56460 4.66018 -0.248362 0.138176 0.098055 1.23457 7.62488 3.74462 -0.065081 -0.111010 0.004097 7.56656 7.88759 2.09058 -0.046755 -0.030428 0.071416 4.96452 1.52517 4.92279 -0.003187 -0.074840 0.175624 12.64005 10.69303 9.63413 0.606077 -1.616423 -1.969205 1.68280 9.68198 0.70095 -0.119516 -0.009383 0.420354 4.08140 8.94599 4.06360 -0.463678 0.201278 -0.000205 4.53457 6.65753 8.85228 1.158939 0.499132 -0.001701 10.03664 9.12064 9.98876 -0.395249 0.296536 -0.239733 14.85589 3.86208 6.39894 0.607980 0.018193 0.850700 12.63052 2.67547 7.84771 -0.746887 -0.930297 -0.696749 10.10688 3.74167 5.54153 0.076528 -0.733605 -0.293136 11.76014 2.16357 4.46619 -0.019418 -0.625421 1.343641 0.47415 10.97603 8.75002 1.523843 2.050407 -2.718972 12.32226 4.19642 9.33048 0.438963 -0.511965 -0.448731 13.18534 9.59771 8.30717 -0.436616 1.163395 2.217723 7.56515 9.95529 8.90499 0.168143 -0.541984 0.299820 6.72586 7.67883 8.83438 -0.990774 0.121366 0.032241 12.83946 0.08500 4.20202 -0.465136 0.854108 0.837396 8.48017 2.37633 3.78046 -0.192794 0.771942 0.547310 ----------------------------------------------------------------------------------- total drift: -0.006440 -0.000183 -0.000636 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -42.5656986492 eV energy without entropy= -42.2249492331 energy(sigma->0) = -42.45211551 d Force = 0.1364529E+01[ 0.160E+01, 0.113E+01] d Energy = 0.1401130E+01-0.366E-01 d Force =-0.7387961E+01[-0.915E+01,-0.563E+01] d Ewald =-0.7347532E+01-0.404E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.337E+01 g(Stress)= 0.000E+00 retain information from N= 5 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 15.4642 eigenvalue spectrum of G is 68.2313 3.8882 3.8882 0.7528 0.5605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.7885615E+00 (-0.7493791E+00) number of electron 63.9999972 magnetization augmentation part -0.5215070 magnetization free energy = -0.417771294371E+02 energy without entropy= -0.414582648400E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2766188E+01 (-0.1118032E+01) number of electron 63.9999999 magnetization augmentation part -1.3292939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0657 0.0657 free energy = -0.445433178156E+02 energy without entropy= -0.444869311093E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1532057E+01 (-0.4002351E+00) number of electron 63.9999950 magnetization augmentation part -0.0544579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0897 0.1344 0.0450 free energy = -0.430112610568E+02 energy without entropy= -0.429120087254E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.6840054E+00 (-0.2622288E+00) number of electron 63.9999974 magnetization augmentation part -0.3501311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0786 0.1383 0.0619 0.0355 free energy = -0.423272556989E+02 energy without entropy= -0.420944645365E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) : 0.5221510E+00 (-0.1213566E+00) number of electron 63.9999976 magnetization augmentation part -0.5586592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0741 0.1128 0.1128 0.0419 0.0289 free energy = -0.418051046768E+02 energy without entropy= -0.415000593162E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.4996166E-01 (-0.1136381E+00) number of electron 63.9999964 magnetization augmentation part -0.4798084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0909 0.1757 0.1757 0.0517 0.0323 0.0193 free energy = -0.418550663367E+02 energy without entropy= -0.416242365334E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 7) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.7697678E-01 (-0.3741974E-01) number of electron 63.9999968 magnetization augmentation part -0.5062534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1177 0.2608 0.2608 0.0843 0.0491 0.0315 0.0199 free energy = -0.417780895601E+02 energy without entropy= -0.414618472122E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 8) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.5381636E-02 (-0.1862028E-01) number of electron 63.9999972 magnetization augmentation part -0.5231677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1425 0.3113 0.2519 0.2519 0.0819 0.0488 0.0316 0.0198 free energy = -0.417727079243E+02 energy without entropy= -0.414392893391E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 9) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2922294E-02 (-0.4594964E-02) number of electron 63.9999972 magnetization augmentation part -0.5364132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1823 0.4434 0.4434 0.1949 0.1949 0.0817 0.0489 0.0315 0.0198 free energy = -0.417756302181E+02 energy without entropy= -0.414465786501E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3914103E-03 (-0.1210465E-02) number of electron 63.9999971 magnetization augmentation part -0.5212317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2368 0.6704 0.6704 0.2247 0.2247 0.1590 0.0818 0.0489 0.0315 0.0198 free energy = -0.417752388078E+02 energy without entropy= -0.414429942088E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 11) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.1021713E-03 (-0.5497674E-03) number of electron 63.9999971 magnetization augmentation part -0.5233719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2905 0.9325 0.9325 0.2517 0.2517 0.2019 0.1526 0.0818 0.0489 0.0315 0.0198 free energy = -0.417751366364E+02 energy without entropy= -0.414444386979E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.5124525E-03 (-0.3668687E-03) number of electron 63.9999971 magnetization augmentation part -0.5261499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3641 1.7259 0.8406 0.4348 0.2427 0.2427 0.1858 0.1507 0.0818 0.0489 0.0315 0.0198 free energy = -0.417746241840E+02 energy without entropy= -0.414445569992E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2151326E-04 (-0.1168407E-03) number of electron 63.9999971 magnetization augmentation part -0.5299312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3886 1.8683 0.9101 0.5545 0.3322 0.2414 0.2414 0.1829 0.1502 0.0818 0.0489 0.0315 0.0198 free energy = -0.417746026707E+02 energy without entropy= -0.414411883014E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 14) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1109218E-03 (-0.6972331E-04) number of electron 63.9999971 magnetization augmentation part -0.5299903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4137 1.9997 1.0762 0.7503 0.3671 0.2418 0.2418 0.0198 0.0315 0.0489 0.0818 0.2054 0.1533 0.1608 free energy = -0.417747135925E+02 energy without entropy= -0.414427633643E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 15) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.4654194E-04 (-0.3734981E-04) number of electron 63.9999971 magnetization augmentation part -0.5295188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4471 2.2896 1.1579 0.8936 0.3885 0.3885 0.2342 0.2342 0.0198 0.0315 0.0489 0.0818 0.1828 0.1509 0.1573 free energy = -0.417746670506E+02 energy without entropy= -0.414432245769E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 16) --------------------------------------- eigenvalue-minimisations : 394 total energy-change (2. order) : 0.1480009E-04 (-0.5535578E-05) number of electron 63.9999971 magnetization augmentation part -0.5281337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4856 2.4521 1.1058 1.1058 0.6487 0.4613 0.3640 0.2364 0.2364 0.0818 0.0198 0.0315 0.0489 0.1843 0.1512 0.1567 free energy = -0.417746522505E+02 energy without entropy= -0.414430488540E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 17) --------------------------------------- eigenvalue-minimisations : 266 total energy-change (2. order) :-0.6007760E-05 (-0.3719280E-05) number of electron 63.9999971 magnetization augmentation part -0.5281337 magnetization free energy = -0.417746582582E+02 energy without entropy= -0.414428422732E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.4310 2 -73.9057 3 -74.0731 4 -96.2470 5 -95.5389 6 -95.9318 7 -95.5255 8 -95.6099 9 -95.2758 10 -78.9441 11 -40.4668 12 -40.6265 13 -40.9842 14 -40.8528 15 -39.9907 16 -40.2007 17 -40.5307 18 -40.8413 19 -40.4710 20 -40.1831 21 -40.9957 22 -40.8229 23 -40.9394 24 -40.6985 25 -41.0933 26 -40.6200 27 -41.0060 28 -40.5521 29 -40.9179 E-fermi : -4.8274 XC(G=0): -3.1410 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7161 2.00000 2 -17.1365 2.00000 3 -16.3204 2.00000 4 -16.2701 2.00000 5 -12.4702 2.00000 6 -12.0034 2.00000 7 -11.7163 2.00000 8 -11.5660 2.00000 9 -11.3138 2.00000 10 -10.8989 2.00000 11 -7.6601 2.00000 12 -7.0291 2.00000 13 -6.9047 2.00000 14 -6.7925 2.00000 15 -6.6226 2.00000 16 -6.2681 2.00000 17 -5.9626 2.00000 18 -5.6719 2.00000 19 -5.6122 2.00000 20 -5.3129 2.00318 21 -5.2679 2.00788 22 -5.1964 2.02553 23 -5.1245 2.05660 24 -5.1061 2.06400 25 -5.0012 2.01128 26 -4.9683 1.92286 27 -4.9577 1.88379 28 -4.9049 1.60454 29 -4.9010 1.57872 30 -4.8854 1.46899 31 -4.8651 1.31262 32 -4.8438 1.13871 33 -4.8214 0.94963 34 -4.8052 0.81310 35 -4.7758 0.57939 36 -4.7709 0.54249 37 -4.7375 0.31801 38 -4.7103 0.17325 39 -4.6167 -0.05967 40 -4.5513 -0.06491 41 -4.4887 -0.03766 42 -4.3764 -0.00645 43 -4.3174 -0.00185 44 -4.2582 -0.00043 45 -4.1981 -0.00008 46 -3.9928 -0.00000 47 -3.8800 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7160 2.00000 2 -17.1365 2.00000 3 -16.3204 2.00000 4 -16.2701 2.00000 5 -12.4702 2.00000 6 -12.0034 2.00000 7 -11.7162 2.00000 8 -11.5660 2.00000 9 -11.3137 2.00000 10 -10.8989 2.00000 11 -7.6604 2.00000 12 -7.0289 2.00000 13 -6.9065 2.00000 14 -6.7901 2.00000 15 -6.6210 2.00000 16 -6.2708 2.00000 17 -5.9672 2.00000 18 -5.6745 2.00000 19 -5.6104 2.00000 20 -5.3039 2.00385 21 -5.2425 2.01243 22 -5.2270 2.01609 23 -5.1470 2.04633 24 -5.0966 2.06708 25 -4.9922 1.99188 26 -4.9671 1.91886 27 -4.9226 1.71320 28 -4.9022 1.58667 29 -4.8828 1.44945 30 -4.8756 1.39525 31 -4.8521 1.20737 32 -4.8437 1.13740 33 -4.8296 1.01900 34 -4.8197 0.93476 35 -4.7806 0.61604 36 -4.7604 0.46651 37 -4.7360 0.30913 38 -4.7029 0.14027 39 -4.6257 -0.05201 40 -4.6048 -0.06645 41 -4.4953 -0.04058 42 -4.3984 -0.00973 43 -4.3173 -0.00185 44 -4.2539 -0.00038 45 -4.1957 -0.00007 46 -3.9727 -0.00000 47 -3.8816 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7160 2.00000 2 -17.1365 2.00000 3 -16.3204 2.00000 4 -16.2701 2.00000 5 -12.4701 2.00000 6 -12.0034 2.00000 7 -11.7163 2.00000 8 -11.5660 2.00000 9 -11.3138 2.00000 10 -10.8989 2.00000 11 -7.6600 2.00000 12 -7.0289 2.00000 13 -6.9050 2.00000 14 -6.7921 2.00000 15 -6.6228 2.00000 16 -6.2674 2.00000 17 -5.9625 2.00000 18 -5.6712 2.00000 19 -5.6125 2.00000 20 -5.3125 2.00321 21 -5.2652 2.00828 22 -5.1849 2.02985 23 -5.1085 2.06314 24 -5.0995 2.06623 25 -5.0615 2.06995 26 -4.9854 1.97497 27 -4.9279 1.74323 28 -4.9099 1.63683 29 -4.8958 1.54316 30 -4.8802 1.43042 31 -4.8730 1.37541 32 -4.8435 1.13579 33 -4.8291 1.01424 34 -4.8046 0.80822 35 -4.7780 0.59611 36 -4.7475 0.37977 37 -4.7336 0.29502 38 -4.7030 0.14088 39 -4.6138 -0.06166 40 -4.5554 -0.06625 41 -4.4886 -0.03764 42 -4.3780 -0.00665 43 -4.3193 -0.00193 44 -4.2625 -0.00048 45 -4.1980 -0.00008 46 -3.9930 -0.00000 47 -3.8898 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7159 2.00000 2 -17.1365 2.00000 3 -16.3204 2.00000 4 -16.2700 2.00000 5 -12.4701 2.00000 6 -12.0033 2.00000 7 -11.7163 2.00000 8 -11.5660 2.00000 9 -11.3137 2.00000 10 -10.8989 2.00000 11 -7.6603 2.00000 12 -7.0286 2.00000 13 -6.9067 2.00000 14 -6.7898 2.00000 15 -6.6213 2.00000 16 -6.2702 2.00000 17 -5.9670 2.00000 18 -5.6740 2.00000 19 -5.6104 2.00000 20 -5.3018 2.00403 21 -5.2421 2.01252 22 -5.2200 2.01797 23 -5.1161 2.06016 24 -5.0958 2.06733 25 -5.0741 2.07089 26 -4.9300 1.75447 27 -4.9242 1.72248 28 -4.9035 1.59512 29 -4.8901 1.50294 30 -4.8763 1.40080 31 -4.8630 1.29640 32 -4.8355 1.06897 33 -4.8346 1.06126 34 -4.8065 0.82412 35 -4.7735 0.56164 36 -4.7645 0.49561 37 -4.7233 0.23758 38 -4.7026 0.13916 39 -4.6193 -0.05768 40 -4.6069 -0.06552 41 -4.4986 -0.04211 42 -4.3986 -0.00978 43 -4.3188 -0.00191 44 -4.2579 -0.00043 45 -4.1957 -0.00007 46 -3.9701 -0.00000 47 -3.8912 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.876 16.662 0.001 -0.000 0.001 0.004 -0.006 0.003 16.662 20.009 0.001 -0.001 0.001 0.005 -0.008 0.004 0.001 0.001 -7.298 -0.007 -0.000 -10.112 -0.011 -0.000 -0.000 -0.001 -0.007 -7.295 -0.006 -0.011 -10.106 -0.009 0.001 0.001 -0.000 -0.006 -7.294 -0.000 -0.009 -10.104 0.004 0.005 -10.112 -0.011 -0.000 -13.360 -0.017 -0.000 -0.006 -0.008 -0.011 -10.106 -0.009 -0.017 -13.351 -0.014 0.003 0.004 -0.000 -0.009 -10.104 -0.000 -0.014 -13.349 total augmentation occupancy for first ion, spin component: 1 3.433 -0.861 -0.320 0.525 -0.217 0.072 -0.106 0.052 -0.861 0.387 0.315 -0.553 0.202 -0.050 0.077 -0.035 -0.320 0.315 1.249 -0.291 0.131 -0.086 0.078 -0.048 0.525 -0.553 -0.291 1.454 -0.211 0.079 -0.150 0.053 -0.217 0.202 0.131 -0.211 1.257 -0.048 0.052 -0.076 0.072 -0.050 -0.086 0.079 -0.048 0.010 -0.012 0.007 -0.106 0.077 0.078 -0.150 0.052 -0.012 0.019 -0.009 0.052 -0.035 -0.048 0.053 -0.076 0.007 -0.009 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.73938 95.50643 -325.95239 -4.08599 -72.95452 -6.02278 Hartree 348.69020 658.89450 277.51073 -8.93212 -54.74007 0.22149 E(xc) -195.55984 -195.55453 -195.45210 0.09094 -0.04792 0.02060 Local -742.44620 -1385.15031 -579.60321 10.96579 125.97277 3.20001 n-local 165.47805 167.33585 161.17483 -0.36827 1.68550 -1.20591 augment -33.41244 -33.73783 -32.56241 -0.19215 -0.16819 0.26003 Kinetic 664.94117 659.29247 661.74740 2.34047 -1.70949 1.87717 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.5791550 -27.9441302 -27.6678520 -0.1813332 -1.9619156 -1.6493938 in kB -19.7150553 -20.7275241 -20.5225950 -0.1345037 -1.4552485 -1.2234358 external PRESSURE = -20.3217248 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.386E+01 -.720E+01 0.220E+02 0.130E+01 0.150E+02 -.366E+02 -.549E+01 -.952E+01 0.187E+02 0.996E-02 0.883E-02 -.127E-01 0.171E+02 0.153E+02 -.233E+02 -.167E+02 -.156E+02 0.241E+02 -.576E+00 0.513E+00 -.107E+01 0.466E-02 -.796E-02 0.591E-02 -.139E+02 -.136E+02 0.869E+01 0.132E+02 0.147E+02 -.831E+01 0.136E+01 -.187E+01 -.712E+00 -.871E-02 0.229E-02 0.173E-03 -.296E+00 -.957E+01 -.230E+02 0.814E+00 0.101E+02 0.244E+02 -.110E+01 -.679E+00 -.246E+01 0.546E-02 -.133E-02 0.588E-03 -.131E+02 0.916E+01 0.131E+02 0.950E+01 -.109E+02 -.118E+02 0.336E+01 0.161E+01 -.979E+00 0.354E-02 0.295E-02 -.499E-02 -.266E+02 -.546E+01 -.164E+02 0.285E+02 0.667E+01 0.173E+02 -.314E+01 -.191E+01 -.127E+01 -.208E-02 -.242E-02 0.808E-03 -.235E+02 0.251E+01 -.339E+02 0.229E+02 -.359E+01 0.368E+02 0.383E+00 0.146E+01 -.412E+01 0.113E-01 0.200E-02 0.827E-02 0.258E+02 0.636E+01 0.488E+01 -.290E+02 -.108E+02 -.273E+01 0.398E+01 0.637E+01 -.300E+01 -.486E-02 0.429E-03 -.255E-02 0.247E+02 -.247E+02 0.185E+02 -.269E+02 0.262E+02 -.175E+02 0.302E+01 -.164E+01 -.136E+01 0.531E-02 -.719E-02 -.755E-02 -.101E+02 0.181E+02 0.209E+02 0.107E+02 -.185E+02 -.210E+02 -.921E+00 0.520E+00 0.247E+00 -.125E-02 -.295E-02 -.103E-01 -.377E+01 0.732E+01 0.112E+02 0.511E+01 -.100E+02 -.115E+02 -.142E+01 0.260E+01 0.321E+00 0.104E-02 -.395E-02 0.344E-03 -.307E+01 -.139E+01 0.246E+01 0.302E+01 0.134E+01 -.238E+01 0.361E-02 0.156E-01 -.492E-02 -.777E-03 0.908E-03 -.934E-03 -.174E+02 -.642E+01 0.158E+02 0.195E+02 0.776E+01 -.173E+02 -.201E+01 -.133E+01 0.165E+01 -.180E-02 -.867E-03 -.156E-03 0.103E+02 -.368E+01 -.108E+02 -.988E+01 0.246E+01 0.939E+01 0.963E-01 -.200E+00 -.350E+00 -.210E-02 0.862E-03 -.148E-03 -.166E+01 -.186E+00 -.372E+00 0.157E+01 0.158E+00 0.683E+00 -.304E-01 0.267E-01 0.901E-01 0.160E-02 0.130E-03 0.280E-02 -.944E+01 -.124E+01 0.381E+01 0.909E+01 0.134E+01 -.382E+01 -.107E+00 0.104E+00 0.164E-01 -.999E-03 -.281E-03 -.156E-02 -.331E+01 0.873E-01 -.399E+01 0.426E+01 0.342E+00 0.396E+01 0.121E+00 0.202E-01 0.247E-01 0.105E-02 0.116E-03 0.482E-03 0.270E+01 0.213E+01 -.408E+01 -.300E+01 -.187E+01 0.386E+01 -.383E-01 0.573E-01 -.184E-01 -.334E-02 0.109E-03 0.773E-04 0.681E+01 -.234E+00 0.417E+01 -.631E+01 0.303E+00 -.355E+01 0.834E-01 -.492E-01 0.195E+00 0.222E-02 0.162E-02 -.314E-02 0.237E+01 -.842E+01 -.670E+01 -.275E+01 0.820E+01 0.647E+01 -.385E+00 -.703E+00 -.408E+00 -.579E-03 0.589E-03 -.951E-03 -.116E+01 -.430E+01 0.128E+01 0.116E+01 0.373E+01 -.159E+01 0.536E-01 -.153E+00 0.287E-02 0.186E-02 -.734E-03 0.672E-03 0.273E+01 -.380E+01 0.125E+02 -.276E+01 0.335E+01 -.116E+02 0.293E-02 -.179E+00 0.389E+00 0.111E-02 -.168E-03 -.490E-04 0.194E+02 0.224E+02 -.339E+02 -.192E+02 -.219E+02 0.333E+02 0.136E+01 0.180E+01 -.243E+01 -.341E-03 -.160E-02 0.532E-02 0.811E+01 -.332E+01 -.741E+01 -.775E+01 0.292E+01 0.700E+01 0.799E-01 -.131E+00 -.640E-01 -.721E-03 -.514E-03 0.176E-03 0.120E+02 0.222E+01 0.561E+01 -.122E+02 -.158E+01 -.391E+01 -.676E-01 0.238E+00 0.322E+00 -.364E-02 0.234E-02 -.191E-02 -.308E+01 0.821E+00 -.540E+00 0.322E+01 -.139E+01 0.788E+00 -.140E-01 -.203E-01 0.395E-01 -.170E-03 0.107E-02 0.648E-03 -.496E+01 0.125E+01 -.269E+01 0.418E+01 -.107E+01 0.271E+01 -.124E+00 0.314E-01 0.101E-01 -.729E-04 0.808E-03 0.114E-02 0.303E+01 0.353E+01 0.103E+02 -.342E+01 -.281E+01 -.966E+01 -.804E-01 0.119E+00 0.197E+00 0.526E-03 -.239E-03 -.566E-03 -.200E+01 0.523E+01 0.785E+01 0.185E+01 -.453E+01 -.737E+01 -.339E-01 0.452E-01 0.515E-01 -.669E-03 -.177E-02 -.579E-03 ----------------------------------------------------------------------------------------------- 0.161E+01 0.287E+01 -.401E+01 0.246E-13 0.178E-14 -.151E-13 -.163E+01 -.285E+01 0.403E+01 0.175E-01 -.693E-02 -.206E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.98793 11.64466 7.82135 -0.314520 -1.715028 4.138172 14.56227 7.67228 9.43532 -0.226134 0.239880 -0.320365 7.25724 4.86321 5.22406 0.653059 -0.763229 -0.340431 1.21489 3.79176 9.33207 -0.580321 -0.162845 -1.036548 3.89062 0.83454 5.78727 -0.229300 -0.161593 0.270084 6.42316 1.41255 10.03009 -1.254575 -0.704501 -0.394143 3.17179 0.19822 9.90485 -0.229819 0.383406 -1.159515 11.82065 1.07929 6.80142 0.772839 1.935577 -0.848173 0.52425 8.98581 3.93832 0.848090 -0.130630 -0.387728 1.93454 5.56286 4.65861 -0.255207 0.132068 0.101012 1.23450 7.62841 3.74495 -0.077643 -0.086159 0.009265 7.56722 7.88803 2.08956 -0.048247 -0.030544 0.072476 4.96049 1.52364 4.92337 0.119115 0.004130 0.076875 12.62871 10.71921 9.66750 0.466457 -1.423586 -1.728156 1.68442 9.68211 0.69510 -0.115647 -0.001482 0.404713 4.08799 8.94317 4.06363 -0.451262 0.200994 0.000882 4.51485 6.64886 8.85238 1.067249 0.449176 0.001236 10.04444 9.11672 9.99257 -0.337293 0.312091 -0.228991 14.84743 3.86178 6.38763 0.591474 0.021199 0.811471 12.64115 2.68884 7.85798 -0.766518 -0.921963 -0.635348 10.10581 3.75213 5.54573 0.063256 -0.718525 -0.300936 11.76031 2.17247 4.44683 -0.032626 -0.624868 1.309407 0.46753 10.96347 8.76910 1.588309 2.214669 -3.056837 12.31614 4.20379 9.33691 0.437530 -0.534560 -0.469956 13.19744 9.57161 8.27360 -0.267191 0.882637 2.024953 7.55971 9.95619 8.89992 0.131304 -0.587594 0.287709 6.74506 7.68506 8.83401 -0.899044 0.212033 0.030597 12.84604 0.07276 4.19007 -0.470931 0.836459 0.838429 8.48283 2.36548 3.77274 -0.182403 0.742787 0.529847 ----------------------------------------------------------------------------------- total drift: 0.005152 0.007555 -0.001407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -41.7746582582 eV energy without entropy= -41.4428422732 energy(sigma->0) = -41.66405293 d Force =-0.7905370E+00[-0.780E+00,-0.801E+00] d Energy =-0.7910404E+00 0.503E-03 d Force = 0.6124779E+01[ 0.601E+01, 0.624E+01] d Ewald = 0.6123798E+01 0.981E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.347E+01 g(Stress)= 0.000E+00 retain information from N= 6 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 16.4566 eigenvalue spectrum of G is 84.2921 5.8951 5.8951 0.7432 0.5636 1.3503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3186940E+01 (-0.1677277E+02) number of electron 63.9999952 magnetization augmentation part -0.5169754 magnetization free energy = -0.385877119220E+02 energy without entropy= -0.383043082072E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1166190E+02 (-0.6179836E+01) number of electron 64.0000030 magnetization augmentation part -1.7194761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1340 0.1340 free energy = -0.502496163528E+02 energy without entropy= -0.502677669387E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.4367786E+01 (-0.2913606E+01) number of electron 63.9999921 magnetization augmentation part 0.3330362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1670 0.2377 0.0962 free energy = -0.458818298970E+02 energy without entropy= -0.458502525572E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.2399850E+01 (-0.1881612E+01) number of electron 63.9999949 magnetization augmentation part -0.0700454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1370 0.2389 0.0861 0.0861 free energy = -0.434819802027E+02 energy without entropy= -0.434018153947E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) : 0.3918368E+01 (-0.3512871E+00) number of electron 63.9999949 magnetization augmentation part -0.4248615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1074 0.2158 0.0902 0.0902 0.0334 free energy = -0.395636117099E+02 energy without entropy= -0.394005345739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 6) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) : 0.1572205E+00 (-0.1518722E+00) number of electron 63.9999969 magnetization augmentation part -0.4774251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1710 0.3371 0.3371 0.0783 0.0783 0.0239 free energy = -0.394063912082E+02 energy without entropy= -0.391072268889E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 7) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1965996E+00 (-0.2224684E+00) number of electron 63.9999941 magnetization augmentation part -0.4408191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1817 0.3974 0.3974 0.1217 0.0756 0.0756 0.0227 free energy = -0.392097916138E+02 energy without entropy= -0.390557419306E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 8) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.4402066E-01 (-0.1995921E+00) number of electron 63.9999966 magnetization augmentation part -0.6770306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1896 0.4532 0.3063 0.3063 0.0883 0.0883 0.0621 0.0227 free energy = -0.391657709575E+02 energy without entropy= -0.389009713919E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1585697E+00 (-0.5537456E-01) number of electron 63.9999961 magnetization augmentation part -0.5908918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2023 0.3738 0.3738 0.3067 0.3067 0.0867 0.0867 0.0614 0.0227 free energy = -0.390072012276E+02 energy without entropy= -0.386767913044E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 10) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.8485599E-02 (-0.1513153E-01) number of electron 63.9999955 magnetization augmentation part -0.5002852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2624 0.6747 0.6747 0.2842 0.2842 0.1859 0.0869 0.0869 0.0616 0.0227 free energy = -0.390156868267E+02 energy without entropy= -0.387159044945E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1808931E-01 (-0.6603347E-02) number of electron 63.9999953 magnetization augmentation part -0.4866852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3344 1.0351 1.0351 0.2932 0.2932 0.2522 0.1775 0.0868 0.0868 0.0616 0.0227 free energy = -0.390337761322E+02 energy without entropy= -0.387373469548E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2164072E-01 (-0.5483159E-02) number of electron 63.9999958 magnetization augmentation part -0.5666878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3686 1.2536 1.2536 0.3043 0.3043 0.3092 0.2113 0.1610 0.0868 0.0868 0.0616 0.0227 free energy = -0.390121354099E+02 energy without entropy= -0.386858824109E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 13) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.8282835E-02 (-0.6002416E-02) number of electron 63.9999958 magnetization augmentation part -0.5947254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3550 1.2788 1.2788 0.2997 0.2997 0.2472 0.2472 0.1756 0.1756 0.0868 0.0868 0.0616 0.0227 free energy = -0.390204182448E+02 energy without entropy= -0.387013857355E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 14) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.9676279E-02 (-0.1387920E-02) number of electron 63.9999958 magnetization augmentation part -0.5735663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3818 1.3783 1.3783 0.3847 0.3847 0.2872 0.2872 0.2546 0.1930 0.1569 0.0868 0.0868 0.0616 0.0227 free energy = -0.390107419654E+02 energy without entropy= -0.386915897980E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 15) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.6861442E-02 (-0.1278967E-02) number of electron 63.9999958 magnetization augmentation part -0.5926079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4455 1.7640 1.3892 0.6984 0.6984 0.2975 0.2975 0.3089 0.2164 0.0227 0.0616 0.0868 0.0868 0.1655 0.1435 free energy = -0.390176034077E+02 energy without entropy= -0.386952712463E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4320718E-02 (-0.6924669E-03) number of electron 63.9999958 magnetization augmentation part -0.5750142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4584 2.0426 1.3686 0.7498 0.7498 0.2972 0.2972 0.3479 0.2253 0.2253 0.0227 0.0868 0.0868 0.0616 0.1674 0.1469 free energy = -0.390132826897E+02 energy without entropy= -0.386941544872E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 17) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.2397552E-02 (-0.8350695E-03) number of electron 63.9999957 magnetization augmentation part -0.5545906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4678 2.4069 1.1286 0.8037 0.8037 0.4925 0.2964 0.2964 0.2866 0.0227 0.0616 0.0868 0.0868 0.2210 0.1769 0.1676 0.1463 free energy = -0.390108851380E+02 energy without entropy= -0.386966044295E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 18) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1999210E-02 (-0.2516036E-03) number of electron 63.9999956 magnetization augmentation part -0.5428925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4828 2.4711 0.9876 0.8986 0.8986 0.6817 0.4211 0.2963 0.2963 0.2822 0.2284 0.0227 0.0616 0.0868 0.0868 0.1733 0.1680 0.1460 free energy = -0.390128843478E+02 energy without entropy= -0.386995790519E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 19) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1368729E-02 (-0.4917426E-04) number of electron 63.9999956 magnetization augmentation part -0.5434264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4913 2.4745 1.0671 1.0671 1.0069 0.6288 0.5003 0.2964 0.2964 0.2970 0.0227 0.0616 0.0868 0.0868 0.2324 0.2324 0.1749 0.1663 0.1459 free energy = -0.390142530770E+02 energy without entropy= -0.387015147361E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 20) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.6515603E-04 (-0.1953044E-04) number of electron 63.9999956 magnetization augmentation part -0.5458648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5129 2.5268 1.2692 1.2692 0.7959 0.7959 0.6433 0.2964 0.2964 0.3821 0.2843 0.0227 0.0616 0.0868 0.0868 0.2229 0.2195 0.1712 0.1676 0.1460 free energy = -0.390143182330E+02 energy without entropy= -0.387002856580E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 21) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.6146324E-05 (-0.1264684E-04) number of electron 63.9999956 magnetization augmentation part -0.5443553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5275 2.5897 1.4001 1.4001 0.8857 0.8857 0.5908 0.4538 0.2964 0.2964 0.3161 0.0227 0.0616 0.0868 0.0868 0.2761 0.2263 0.1459 0.1669 0.1731 0.1899 free energy = -0.390143243793E+02 energy without entropy= -0.387006141438E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 22) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.4836384E-04 (-0.1159826E-04) number of electron 63.9999956 magnetization augmentation part -0.5426282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5386 2.6479 1.7355 1.2851 0.9630 0.9630 0.5617 0.5617 0.2964 0.2964 0.3571 0.2881 0.0227 0.0616 0.0868 0.0868 0.2220 0.2220 0.1459 0.1709 0.1709 0.1653 free energy = -0.390143727432E+02 energy without entropy= -0.387013960160E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 23) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.4305334E-04 (-0.1428044E-04) number of electron 63.9999956 magnetization augmentation part -0.5403502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5585 2.7091 1.6891 1.6891 0.9459 0.9459 0.6708 0.6708 0.4170 0.2964 0.2964 0.3309 0.2828 0.0227 0.0616 0.0868 0.0868 0.2176 0.2176 0.1459 0.1735 0.1667 0.1633 free energy = -0.390144157965E+02 energy without entropy= -0.387017862121E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 24) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.8634308E-04 (-0.4410530E-05) number of electron 63.9999956 magnetization augmentation part -0.5388644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5875 2.7252 1.8670 1.8670 0.9706 0.9706 0.7707 0.7707 0.5070 0.5070 0.2964 0.2964 0.3383 0.2815 0.0227 0.0616 0.0868 0.0868 0.2181 0.2181 0.1459 0.1728 0.1671 0.1632 free energy = -0.390145021396E+02 energy without entropy= -0.387021089061E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 25) --------------------------------------- eigenvalue-minimisations : 288 total energy-change (2. order) :-0.2155021E-04 (-0.2056080E-05) number of electron 63.9999956 magnetization augmentation part -0.5396361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6244 2.9621 2.3448 1.7989 1.0302 1.0302 0.8703 0.8703 0.5978 0.4862 0.4409 0.2964 0.2964 0.3359 0.2814 0.0227 0.0616 0.0868 0.0868 0.2180 0.2180 0.1459 0.1728 0.1671 0.1632 free energy = -0.390145236898E+02 energy without entropy= -0.387020016221E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 26) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.2936501E-04 (-0.1735329E-05) number of electron 63.9999956 magnetization augmentation part -0.5404571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6363 3.0966 2.6089 1.4697 1.4697 0.9139 0.8612 0.8612 0.6224 0.6224 0.4519 0.2964 0.2964 0.3772 0.3357 0.2814 0.0227 0.0616 0.0868 0.0868 0.2181 0.2181 0.1459 0.1729 0.1671 0.1632 free energy = -0.390145530548E+02 energy without entropy= -0.387018248827E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 27) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.7119341E-05 (-0.4549313E-06) number of electron 63.9999956 magnetization augmentation part -0.5404571 magnetization free energy = -0.390145601742E+02 energy without entropy= -0.387017693719E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.5278 2 -73.9570 3 -74.0587 4 -96.2855 5 -95.6181 6 -95.8813 7 -95.5557 8 -95.9295 9 -95.3557 10 -78.9501 11 -40.5286 12 -40.6363 13 -40.7942 14 -40.7711 15 -40.0308 16 -40.2376 17 -40.5300 18 -40.8983 19 -40.5896 20 -40.3523 21 -41.0151 22 -40.9188 23 -40.7328 24 -40.7600 25 -41.0736 26 -40.5585 27 -41.0164 28 -40.5697 29 -40.8458 E-fermi : -4.8319 XC(G=0): -3.1700 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7186 2.00000 2 -16.8972 2.00000 3 -16.3149 2.00000 4 -16.2785 2.00000 5 -12.3667 2.00000 6 -12.0780 2.00000 7 -11.7071 2.00000 8 -11.5936 2.00000 9 -11.3949 2.00000 10 -10.9134 2.00000 11 -7.5071 2.00000 12 -7.0091 2.00000 13 -6.8684 2.00000 14 -6.7709 2.00000 15 -6.3575 2.00000 16 -6.0782 2.00000 17 -5.8398 2.00000 18 -5.6065 2.00000 19 -5.4584 2.00009 20 -5.2995 2.00463 21 -5.2619 2.00956 22 -5.2026 2.02494 23 -5.0846 2.07049 24 -5.0627 2.06921 25 -5.0014 2.00240 26 -4.9872 1.96751 27 -4.9546 1.85178 28 -4.9170 1.65242 29 -4.9065 1.58477 30 -4.8915 1.47993 31 -4.8765 1.36697 32 -4.8508 1.15887 33 -4.8253 0.94338 34 -4.8042 0.76731 35 -4.7789 0.56806 36 -4.7682 0.49002 37 -4.7445 0.33229 38 -4.7165 0.18114 39 -4.6368 -0.04479 40 -4.5743 -0.06978 41 -4.5309 -0.05484 42 -4.3667 -0.00485 43 -4.3456 -0.00312 44 -4.2949 -0.00097 45 -4.2420 -0.00025 46 -4.1543 -0.00002 47 -3.9866 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7185 2.00000 2 -16.8971 2.00000 3 -16.3149 2.00000 4 -16.2784 2.00000 5 -12.3667 2.00000 6 -12.0780 2.00000 7 -11.7071 2.00000 8 -11.5936 2.00000 9 -11.3949 2.00000 10 -10.9134 2.00000 11 -7.5072 2.00000 12 -7.0089 2.00000 13 -6.8705 2.00000 14 -6.7680 2.00000 15 -6.3579 2.00000 16 -6.0815 2.00000 17 -5.8444 2.00000 18 -5.6089 2.00000 19 -5.4516 2.00011 20 -5.2868 2.00597 21 -5.2387 2.01432 22 -5.2223 2.01863 23 -5.1347 2.05408 24 -5.0506 2.06458 25 -4.9956 1.98917 26 -4.9769 1.93630 27 -4.9261 1.70737 28 -4.9075 1.59161 29 -4.8921 1.48425 30 -4.8831 1.41760 31 -4.8549 1.19243 32 -4.8487 1.14155 33 -4.8307 0.98921 34 -4.8144 0.85238 35 -4.7812 0.58549 36 -4.7670 0.48131 37 -4.7411 0.31236 38 -4.7013 0.11505 39 -4.6490 -0.02778 40 -4.6254 -0.05642 41 -4.5481 -0.06209 42 -4.4009 -0.00938 43 -4.3513 -0.00353 44 -4.2851 -0.00076 45 -4.2396 -0.00023 46 -4.1260 -0.00001 47 -3.9881 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7185 2.00000 2 -16.8972 2.00000 3 -16.3149 2.00000 4 -16.2784 2.00000 5 -12.3666 2.00000 6 -12.0780 2.00000 7 -11.7071 2.00000 8 -11.5936 2.00000 9 -11.3949 2.00000 10 -10.9134 2.00000 11 -7.5070 2.00000 12 -7.0088 2.00000 13 -6.8682 2.00000 14 -6.7709 2.00000 15 -6.3580 2.00000 16 -6.0774 2.00000 17 -5.8395 2.00000 18 -5.6065 2.00000 19 -5.4573 2.00009 20 -5.2970 2.00488 21 -5.2588 2.01011 22 -5.1906 2.02937 23 -5.0813 2.07077 24 -5.0631 2.06930 25 -5.0398 2.05748 26 -4.9963 1.99075 27 -4.9451 1.80834 28 -4.9142 1.63524 29 -4.9028 1.56015 30 -4.8891 1.46273 31 -4.8835 1.42076 32 -4.8477 1.13248 33 -4.8321 1.00115 34 -4.8034 0.76099 35 -4.7777 0.55890 36 -4.7503 0.36887 37 -4.7352 0.27808 38 -4.7136 0.16768 39 -4.6325 -0.04969 40 -4.5803 -0.07059 41 -4.5306 -0.05471 42 -4.3684 -0.00503 43 -4.3470 -0.00322 44 -4.2987 -0.00107 45 -4.2419 -0.00025 46 -4.1543 -0.00002 47 -4.0150 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7184 2.00000 2 -16.8971 2.00000 3 -16.3149 2.00000 4 -16.2784 2.00000 5 -12.3666 2.00000 6 -12.0780 2.00000 7 -11.7071 2.00000 8 -11.5936 2.00000 9 -11.3949 2.00000 10 -10.9134 2.00000 11 -7.5072 2.00000 12 -7.0086 2.00000 13 -6.8703 2.00000 14 -6.7680 2.00000 15 -6.3583 2.00000 16 -6.0807 2.00000 17 -5.8441 2.00000 18 -5.6091 2.00000 19 -5.4500 2.00011 20 -5.2855 2.00613 21 -5.2339 2.01549 22 -5.2125 2.02161 23 -5.1101 2.06420 24 -5.0797 2.07086 25 -5.0475 2.06285 26 -4.9387 1.77637 27 -4.9293 1.72535 28 -4.9085 1.59832 29 -4.9009 1.54659 30 -4.8840 1.42475 31 -4.8714 1.32695 32 -4.8367 1.04052 33 -4.8233 0.92655 34 -4.8100 0.81549 35 -4.7772 0.55517 36 -4.7676 0.48521 37 -4.7285 0.24133 38 -4.7036 0.12407 39 -4.6401 -0.04070 40 -4.6283 -0.05382 41 -4.5518 -0.06350 42 -4.4012 -0.00943 43 -4.3529 -0.00365 44 -4.2887 -0.00083 45 -4.2396 -0.00023 46 -4.1240 -0.00001 47 -4.0030 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.887 16.675 0.000 -0.000 0.000 0.003 -0.005 0.002 16.675 20.026 0.000 -0.000 0.001 0.004 -0.007 0.003 0.000 0.000 -7.311 -0.007 -0.000 -10.131 -0.011 -0.000 -0.000 -0.000 -0.007 -7.307 -0.006 -0.011 -10.125 -0.010 0.000 0.001 -0.000 -0.006 -7.308 -0.000 -0.010 -10.126 0.003 0.004 -10.131 -0.011 -0.000 -13.391 -0.017 -0.000 -0.005 -0.007 -0.011 -10.125 -0.010 -0.017 -13.381 -0.015 0.002 0.003 -0.000 -0.010 -10.126 -0.000 -0.015 -13.384 total augmentation occupancy for first ion, spin component: 1 3.231 -0.727 -0.256 0.448 -0.154 0.053 -0.084 0.033 -0.727 0.314 0.267 -0.489 0.157 -0.038 0.063 -0.024 -0.256 0.267 1.194 -0.251 0.085 -0.068 0.069 -0.034 0.448 -0.489 -0.251 1.411 -0.174 0.070 -0.137 0.042 -0.154 0.157 0.085 -0.174 1.179 -0.034 0.042 -0.052 0.053 -0.038 -0.068 0.070 -0.034 0.007 -0.010 0.004 -0.084 0.063 0.069 -0.137 0.042 -0.010 0.016 -0.006 0.033 -0.024 -0.034 0.042 -0.052 0.004 -0.006 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -251.11923 81.24448 -326.24609 -12.79828 -69.56463 -10.51110 Hartree 337.18127 644.20810 276.34510 -13.63391 -51.78098 -2.90005 E(xc) -194.89333 -194.82941 -194.76119 0.09908 -0.10071 -0.02191 Local -720.38639 -1356.85450 -575.64910 24.67232 120.02132 13.40775 n-local 167.05713 168.11815 161.47146 -0.56624 1.35631 -1.72514 augment -33.77147 -33.89332 -32.50425 -0.15327 -0.09521 0.44749 Kinetic 663.95514 658.18514 658.82722 1.72897 0.25876 0.95754 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.5075889 -28.3520720 -27.0475623 -0.6513260 0.0948567 -0.3454194 in kB -19.6619713 -21.0301143 -20.0624959 -0.4831203 0.0703599 -0.2562144 external PRESSURE = -20.2515272 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.357E+01 -.686E+01 0.188E+02 0.683E+00 0.136E+02 -.317E+02 -.495E+01 -.874E+01 0.172E+02 0.564E-03 -.673E-04 -.474E-03 0.172E+02 0.133E+02 -.232E+02 -.167E+02 -.136E+02 0.242E+02 -.730E+00 0.637E+00 -.148E+01 0.266E-02 -.145E-02 -.362E-02 -.149E+02 -.128E+02 0.850E+01 0.142E+02 0.137E+02 -.826E+01 0.125E+01 -.151E+01 -.507E+00 -.466E-02 -.285E-03 0.145E-02 -.882E+00 -.807E+01 -.223E+02 0.101E+01 0.851E+01 0.235E+02 -.514E+00 -.581E+00 -.198E+01 0.183E-02 -.664E-03 -.165E-02 -.140E+02 0.853E+01 0.126E+02 0.103E+02 -.104E+02 -.112E+02 0.388E+01 0.200E+01 -.150E+01 -.418E-02 0.307E-02 -.584E-04 -.258E+02 -.540E+01 -.156E+02 0.278E+02 0.677E+01 0.163E+02 -.333E+01 -.217E+01 -.106E+01 -.275E-02 0.186E-02 -.859E-03 -.194E+02 0.379E+01 -.302E+02 0.183E+02 -.499E+01 0.325E+02 0.137E+01 0.180E+01 -.310E+01 -.345E-02 0.154E-02 -.220E-02 0.262E+02 0.486E+01 0.444E+01 -.293E+02 -.839E+01 -.286E+01 0.393E+01 0.528E+01 -.234E+01 0.334E-02 0.406E-03 -.881E-03 0.253E+02 -.236E+02 0.184E+02 -.274E+02 0.251E+02 -.176E+02 0.287E+01 -.165E+01 -.112E+01 0.294E-02 -.749E-02 0.323E-02 -.983E+01 0.179E+02 0.206E+02 0.106E+02 -.182E+02 -.208E+02 -.105E+01 0.398E+00 0.321E+00 -.121E-02 -.190E-02 -.281E-02 -.450E+01 0.734E+01 0.113E+02 0.594E+01 -.100E+02 -.116E+02 -.151E+01 0.258E+01 0.366E+00 0.121E-02 -.509E-02 0.207E-02 -.308E+01 -.137E+01 0.249E+01 0.302E+01 0.132E+01 -.240E+01 0.291E-02 0.151E-01 -.474E-02 -.490E-03 -.775E-03 0.202E-03 -.169E+02 -.610E+01 0.152E+02 0.184E+02 0.706E+01 -.163E+02 -.185E+01 -.123E+01 0.151E+01 -.116E-02 0.102E-02 -.252E-04 0.874E+01 -.226E+01 -.983E+01 -.870E+01 0.151E+01 0.900E+01 0.726E-02 -.514E-01 -.184E+00 0.881E-03 0.118E-03 -.935E-03 -.159E+01 -.119E+00 -.606E+00 0.152E+01 0.113E+00 0.866E+00 -.230E-01 0.321E-01 0.812E-01 0.278E-03 -.379E-03 0.464E-03 -.918E+01 -.130E+01 0.376E+01 0.888E+01 0.141E+01 -.377E+01 -.980E-01 0.105E+00 0.164E-01 -.165E-02 -.136E-02 0.593E-03 -.365E+01 -.320E+00 -.397E+01 0.449E+01 0.661E+00 0.395E+01 0.968E-01 0.486E-03 0.277E-01 -.541E-03 -.436E-03 -.657E-03 0.287E+01 0.230E+01 -.401E+01 -.303E+01 -.197E+01 0.382E+01 -.264E-01 0.599E-01 -.164E-01 0.294E-04 -.615E-03 -.703E-03 0.681E+01 -.551E-01 0.369E+01 -.637E+01 0.136E+00 -.325E+01 0.652E-01 -.458E-01 0.153E+00 0.237E-02 0.133E-02 -.182E-02 0.286E+01 -.719E+01 -.531E+01 -.334E+01 0.700E+01 0.523E+01 -.303E+00 -.509E+00 -.234E+00 0.104E-02 0.413E-03 -.274E-03 -.137E+01 -.392E+01 0.117E+01 0.133E+01 0.342E+01 -.150E+01 0.386E-01 -.133E+00 -.380E-02 0.260E-03 0.596E-03 0.289E-04 0.259E+01 -.347E+01 0.112E+02 -.265E+01 0.303E+01 -.104E+02 -.589E-02 -.148E+00 0.301E+00 0.993E-03 0.829E-03 0.365E-05 0.147E+02 0.190E+02 -.329E+02 -.142E+02 -.181E+02 0.314E+02 0.921E+00 0.139E+01 -.206E+01 0.149E-02 0.190E-02 -.304E-02 0.804E+01 -.342E+01 -.735E+01 -.768E+01 0.290E+01 0.684E+01 0.818E-01 -.155E+00 -.886E-01 0.482E-03 0.128E-03 -.151E-03 0.123E+02 0.205E+01 0.457E+01 -.122E+02 -.196E+01 -.337E+01 0.154E-01 0.786E-01 0.149E+00 0.727E-03 0.425E-03 -.138E-02 -.294E+01 0.135E+01 -.433E+00 0.306E+01 -.178E+01 0.679E+00 -.122E-01 0.131E-01 0.401E-01 -.553E-03 -.387E-03 -.544E-03 -.481E+01 0.890E+00 -.281E+01 0.407E+01 -.737E+00 0.282E+01 -.113E+00 0.188E-01 0.107E-01 -.379E-03 -.517E-03 -.400E-03 0.344E+01 0.279E+01 0.996E+01 -.383E+01 -.213E+01 -.933E+01 -.775E-01 0.969E-01 0.185E+00 0.111E-02 0.185E-03 0.495E-03 -.178E+01 0.463E+01 0.728E+01 0.169E+01 -.405E+01 -.687E+01 -.252E-01 0.242E-01 0.388E-01 -.383E-03 0.616E-03 0.357E-03 ----------------------------------------------------------------------------------------------- 0.813E-01 0.240E+01 -.466E+01 -.977E-14 -.355E-14 -.266E-14 -.752E-01 -.239E+01 0.468E+01 0.786E-03 -.699E-02 -.136E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.88612 11.62544 7.70215 -0.695304 -1.961665 4.226773 14.59801 7.62621 9.46679 -0.297651 0.328331 -0.433404 7.21343 4.91980 5.25102 0.603072 -0.623342 -0.266142 1.26849 3.79838 9.41214 -0.385426 -0.146582 -0.812213 3.87427 0.82638 5.78714 0.195303 0.093503 -0.123667 6.48805 1.44617 10.05685 -1.326579 -0.795373 -0.330176 3.26334 0.20898 10.02336 0.273353 0.600024 -0.801105 11.80247 0.97312 6.85682 0.923117 1.744541 -0.756078 0.47858 8.97682 3.96288 0.766155 -0.095235 -0.330118 1.94535 5.55227 4.65456 -0.296224 0.092275 0.125583 1.23106 7.64924 3.74776 -0.060611 -0.106246 0.008501 7.56935 7.88975 2.08593 -0.053239 -0.029903 0.077020 4.97925 1.53938 4.90060 -0.310956 -0.262772 0.418406 12.57214 10.84794 9.81260 0.043240 -0.803775 -1.016069 1.69285 9.68574 0.66404 -0.091016 0.025343 0.341953 4.11952 8.93100 4.06390 -0.401274 0.203672 0.008411 4.44400 6.61730 8.85303 0.939852 0.341253 0.008335 10.06700 9.10242 10.00667 -0.187422 0.384275 -0.203643 14.80388 3.86228 6.31679 0.509264 0.036744 0.587023 12.67661 2.74542 7.92121 -0.776825 -0.693716 -0.316673 10.09619 3.80015 5.55936 -0.006814 -0.631873 -0.336559 11.75654 2.20879 4.35771 -0.063661 -0.585866 1.153882 0.42076 10.92821 8.77174 1.421794 2.283356 -3.554085 12.28918 4.22464 9.35439 0.438326 -0.680222 -0.606512 13.21965 9.50696 8.09462 0.176149 0.165250 1.348586 7.56986 10.04464 8.88626 0.107816 -0.418880 0.285215 6.78390 7.62596 8.83018 -0.853895 0.171288 0.023031 12.87086 0.01655 4.14240 -0.474712 0.759769 0.824448 8.49862 2.30898 3.73403 -0.115832 0.605827 0.449276 ----------------------------------------------------------------------------------- total drift: 0.006908 0.004519 0.005679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0145601742 eV energy without entropy= -38.7017693719 energy(sigma->0) = -38.91029657 d Force =-0.2770443E+01[-0.244E+01,-0.310E+01] d Energy =-0.2760098E+01-0.103E-01 d Force = 0.2598873E+02[ 0.243E+02, 0.276E+02] d Ewald = 0.2593548E+02 0.533E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.321E+01 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 22.8159 eigenvalue spectrum of G is 85.8484 58.3942 10.4776 0.7795 0.5553 2.4965 1.1598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1168990E+00 (-0.3341980E+02) number of electron 63.9999997 magnetization augmentation part -0.5628837 magnetization free energy = -0.391314520204E+02 energy without entropy= -0.388569667850E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1761174E+02 (-0.1054827E+02) number of electron 63.9999990 magnetization augmentation part 0.3446213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2562 0.2562 free energy = -0.567431961247E+02 energy without entropy= -0.567474094332E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) : 0.1096741E+02 (-0.2841826E+01) number of electron 63.9999977 magnetization augmentation part -1.0825159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2097 0.2991 0.1203 free energy = -0.457757895295E+02 energy without entropy= -0.458282686296E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.4025315E+01 (-0.7966464E+00) number of electron 64.0000009 magnetization augmentation part -0.8357867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2082 0.3795 0.1870 0.0582 free energy = -0.417504746371E+02 energy without entropy= -0.417034494284E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.7306130E+00 (-0.8742685E+00) number of electron 63.9999989 magnetization augmentation part -0.0166277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2388 0.5563 0.2332 0.1160 0.0497 free energy = -0.410198615987E+02 energy without entropy= -0.408161511803E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 6) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.7594313E+00 (-0.7068985E+00) number of electron 63.9999970 magnetization augmentation part -0.2688473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2087 0.5658 0.2621 0.1152 0.0502 0.0502 free energy = -0.417792929074E+02 energy without entropy= -0.416971655716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 7) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.1894732E+01 (-0.2173569E+00) number of electron 63.9999988 magnetization augmentation part -0.4447683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2014 0.4292 0.4292 0.1390 0.1107 0.0590 0.0416 free energy = -0.398845605041E+02 energy without entropy= -0.397310316524E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 8) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.1536372E+00 (-0.1015757E+00) number of electron 63.9999978 magnetization augmentation part -0.2848630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2154 0.4999 0.4999 0.1993 0.1264 0.0895 0.0524 0.0403 free energy = -0.397309233463E+02 energy without entropy= -0.395797691261E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 9) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.9681592E-01 (-0.1071288E+00) number of electron 63.9999992 magnetization augmentation part -0.4844207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2345 0.4967 0.4967 0.4523 0.1392 0.1303 0.0673 0.0536 0.0400 free energy = -0.396341074267E+02 energy without entropy= -0.394058940824E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 10) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3031537E-01 (-0.7714036E-01) number of electron 63.9999987 magnetization augmentation part -0.3317058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2404 0.5990 0.5990 0.4046 0.2027 0.1027 0.1027 0.0578 0.0548 0.0401 free energy = -0.396037920599E+02 energy without entropy= -0.393683115220E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 11) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) : 0.7895142E-01 (-0.2153430E-01) number of electron 63.9999995 magnetization augmentation part -0.4807805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3143 0.9631 0.9631 0.3808 0.2819 0.1844 0.1069 0.1069 0.0622 0.0536 0.0401 free energy = -0.395248406399E+02 energy without entropy= -0.392056088594E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2011681E-01 (-0.1146437E-01) number of electron 63.9999992 magnetization augmentation part -0.5175244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3574 1.2102 1.2102 0.3637 0.3637 0.2495 0.1649 0.1066 0.1066 0.0621 0.0536 0.0401 free energy = -0.395449574520E+02 energy without entropy= -0.392275636211E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.2068391E-01 (-0.1102094E-01) number of electron 63.9999993 magnetization augmentation part -0.5535230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3807 1.3493 1.3493 0.4336 0.4336 0.2450 0.2450 0.1438 0.1065 0.1065 0.0621 0.0536 0.0401 free energy = -0.395242735404E+02 energy without entropy= -0.391922529153E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 14) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.5438026E-02 (-0.5969563E-02) number of electron 63.9999995 magnetization augmentation part -0.5365460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3962 1.4163 1.4163 0.5094 0.5094 0.2978 0.2978 0.1860 0.1497 0.1062 0.1062 0.0401 0.0536 0.0621 free energy = -0.395188355140E+02 energy without entropy= -0.391805388553E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 15) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2116219E-02 (-0.4661789E-02) number of electron 63.9999992 magnetization augmentation part -0.5042703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4163 1.9488 1.1029 0.5916 0.5916 0.3462 0.3462 0.2104 0.1779 0.1447 0.1063 0.1063 0.0401 0.0621 0.0536 free energy = -0.395209517327E+02 energy without entropy= -0.391992340070E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1968954E-02 (-0.1805340E-02) number of electron 63.9999992 magnetization augmentation part -0.5066251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4379 2.0565 1.0830 0.7176 0.7176 0.4177 0.4177 0.2556 0.2166 0.1710 0.1463 0.1063 0.1063 0.0401 0.0621 0.0536 free energy = -0.395189827784E+02 energy without entropy= -0.391959410818E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3019385E-02 (-0.1163988E-02) number of electron 63.9999992 magnetization augmentation part -0.5052513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4410 2.0439 1.1602 0.7848 0.7848 0.4624 0.4624 0.2694 0.2312 0.0401 0.0536 0.0621 0.1063 0.1063 0.1456 0.1719 0.1719 free energy = -0.395220021632E+02 energy without entropy= -0.392005932540E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1414939E-02 (-0.6517649E-03) number of electron 63.9999992 magnetization augmentation part -0.4950246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4589 2.1479 1.1243 0.9055 0.9055 0.5049 0.5049 0.3219 0.3219 0.1964 0.1964 0.0401 0.0536 0.0621 0.1063 0.1063 0.1466 0.1562 free energy = -0.395205872245E+02 energy without entropy= -0.392016799445E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 19) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5972525E-03 (-0.1396999E-03) number of electron 63.9999992 magnetization augmentation part -0.5008712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4782 2.2147 1.0935 1.0935 1.1037 0.5448 0.5448 0.3578 0.3578 0.2278 0.2196 0.0401 0.0536 0.0621 0.1063 0.1063 0.1773 0.1462 0.1578 free energy = -0.395211844770E+02 energy without entropy= -0.392011314137E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 20) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) : 0.2516988E-03 (-0.5889593E-04) number of electron 63.9999992 magnetization augmentation part -0.5022073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5072 2.0973 2.0973 0.9320 0.9320 0.5796 0.5353 0.5353 0.3534 0.3068 0.0401 0.0536 0.0621 0.1063 0.1063 0.2073 0.2073 0.1823 0.1463 0.1562 free energy = -0.395209327782E+02 energy without entropy= -0.392000970157E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 21) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.2031777E-03 (-0.8402418E-04) number of electron 63.9999992 magnetization augmentation part -0.4959600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5137 2.2773 1.9672 0.9912 0.9912 0.6124 0.6124 0.4800 0.4800 0.2996 0.2996 0.0401 0.0536 0.0621 0.1063 0.1063 0.2062 0.2062 0.1790 0.1462 0.1566 free energy = -0.395207296005E+02 energy without entropy= -0.392020204544E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 22) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.3206529E-03 (-0.1687050E-04) number of electron 63.9999992 magnetization augmentation part -0.4990710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5361 2.3794 2.0113 1.0466 1.0466 0.8042 0.6593 0.5117 0.5117 0.4209 0.3042 0.3042 0.0401 0.0536 0.0621 0.1063 0.1063 0.2040 0.2040 0.1794 0.1463 0.1565 free energy = -0.395210502534E+02 energy without entropy= -0.392015487224E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 23) --------------------------------------- eigenvalue-minimisations : 280 total energy-change (2. order) :-0.4222594E-04 (-0.2198584E-04) number of electron 63.9999992 magnetization augmentation part -0.4945982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5582 2.5875 1.7064 1.7064 0.8736 0.8736 0.7719 0.5204 0.5204 0.4322 0.4322 0.2984 0.2984 0.0401 0.0536 0.0621 0.1063 0.1063 0.2039 0.2039 0.1794 0.1462 0.1565 free energy = -0.395210924794E+02 energy without entropy= -0.392033838297E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 24) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.4027489E-04 (-0.8917573E-05) number of electron 63.9999992 magnetization augmentation part -0.4979393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5841 2.7514 2.1343 1.2178 1.2178 1.1255 0.6667 0.6667 0.4906 0.4906 0.4083 0.4083 0.2995 0.2995 0.0401 0.0536 0.0621 0.1063 0.1063 0.2039 0.2039 0.1794 0.1462 0.1565 free energy = -0.395211327543E+02 energy without entropy= -0.392022963388E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 25) --------------------------------------- eigenvalue-minimisations : 195 total energy-change (2. order) :-0.4041001E-04 (-0.1022860E-04) number of electron 63.9999992 magnetization augmentation part -0.4951472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6145 3.0209 2.0808 1.7548 1.1554 1.1554 0.7520 0.7520 0.5134 0.5134 0.4562 0.4292 0.3134 0.2961 0.2961 0.0401 0.0536 0.0621 0.1063 0.1063 0.2038 0.2038 0.1794 0.1462 0.1565 free energy = -0.395211731643E+02 energy without entropy= -0.392035247327E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 26) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.5787463E-05 (-0.3787125E-05) number of electron 63.9999992 magnetization augmentation part -0.4951472 magnetization free energy = -0.395211789517E+02 energy without entropy= -0.392028449257E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.0914 2 -74.0032 3 -74.0688 4 -96.3313 5 -95.5833 6 -95.5445 7 -95.3367 8 -96.0553 9 -95.4047 10 -78.9784 11 -40.6038 12 -40.6678 13 -41.1596 14 -40.6598 15 -40.1080 16 -40.2611 17 -40.7549 18 -40.9611 19 -40.6884 20 -40.5606 21 -41.0631 22 -40.9665 23 -42.7652 24 -40.8996 25 -40.9672 26 -40.4467 27 -41.1198 28 -40.6339 29 -40.8418 E-fermi : -4.8557 XC(G=0): -3.1699 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7446 2.00000 2 -18.4046 2.00000 3 -16.3333 2.00000 4 -16.3100 2.00000 5 -12.5991 2.00000 6 -12.1477 2.00000 7 -11.7681 2.00000 8 -11.6381 2.00000 9 -11.4819 2.00000 10 -10.5740 2.00000 11 -7.8052 2.00000 12 -7.1336 2.00000 13 -7.0143 2.00000 14 -6.8874 2.00000 15 -6.3436 2.00000 16 -5.8470 2.00000 17 -5.7754 2.00000 18 -5.6137 2.00000 19 -5.4229 2.00045 20 -5.3612 2.00205 21 -5.3322 2.00385 22 -5.2011 2.03481 23 -5.0879 2.06953 24 -5.0793 2.06687 25 -5.0124 1.97123 26 -4.9909 1.90214 27 -4.9657 1.79263 28 -4.9388 1.63994 29 -4.9337 1.60737 30 -4.9136 1.46789 31 -4.9040 1.39581 32 -4.8768 1.17670 33 -4.8545 0.98979 34 -4.8160 0.67085 35 -4.8091 0.61665 36 -4.7912 0.48390 37 -4.7818 0.41898 38 -4.7324 0.14528 39 -4.6637 -0.04102 40 -4.6134 -0.07086 41 -4.5346 -0.04561 42 -4.3716 -0.00328 43 -4.3536 -0.00220 44 -4.2881 -0.00045 45 -4.2836 -0.00040 46 -4.2662 -0.00025 47 -4.2270 -0.00008 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7445 2.00000 2 -18.4045 2.00000 3 -16.3333 2.00000 4 -16.3099 2.00000 5 -12.5991 2.00000 6 -12.1477 2.00000 7 -11.7681 2.00000 8 -11.6381 2.00000 9 -11.4819 2.00000 10 -10.5740 2.00000 11 -7.8052 2.00000 12 -7.1334 2.00000 13 -7.0157 2.00000 14 -6.8854 2.00000 15 -6.3445 2.00000 16 -5.8587 2.00000 17 -5.7760 2.00000 18 -5.6147 2.00000 19 -5.4072 2.00068 20 -5.3404 2.00324 21 -5.3187 2.00509 22 -5.2263 2.02497 23 -5.1308 2.06529 24 -5.0524 2.04666 25 -5.0176 1.98482 26 -4.9954 1.91845 27 -4.9484 1.69835 28 -4.9322 1.59738 29 -4.9270 1.56272 30 -4.9183 1.50197 31 -4.8767 1.17644 32 -4.8712 1.13036 33 -4.8529 0.97556 34 -4.8202 0.70455 35 -4.8062 0.59468 36 -4.7964 0.52137 37 -4.7734 0.36414 38 -4.7131 0.07126 39 -4.6688 -0.03386 40 -4.6325 -0.06672 41 -4.5844 -0.06644 42 -4.4006 -0.00595 43 -4.3658 -0.00289 44 -4.2853 -0.00042 45 -4.2764 -0.00033 46 -4.2419 -0.00013 47 -4.2204 -0.00007 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7445 2.00000 2 -18.4045 2.00000 3 -16.3333 2.00000 4 -16.3099 2.00000 5 -12.5991 2.00000 6 -12.1477 2.00000 7 -11.7682 2.00000 8 -11.6381 2.00000 9 -11.4819 2.00000 10 -10.5740 2.00000 11 -7.8049 2.00000 12 -7.1333 2.00000 13 -7.0144 2.00000 14 -6.8872 2.00000 15 -6.3439 2.00000 16 -5.8467 2.00000 17 -5.7744 2.00000 18 -5.6140 2.00000 19 -5.4182 2.00051 20 -5.3613 2.00204 21 -5.3318 2.00389 22 -5.1867 2.04113 23 -5.0887 2.06972 24 -5.0788 2.06666 25 -5.0421 2.03303 26 -4.9948 1.91655 27 -4.9660 1.79391 28 -4.9378 1.63414 29 -4.9303 1.58510 30 -4.9189 1.50570 31 -4.9028 1.38607 32 -4.8700 1.12028 33 -4.8622 1.05417 34 -4.8240 0.73528 35 -4.8020 0.56256 36 -4.7817 0.41873 37 -4.7586 0.27594 38 -4.7350 0.15660 39 -4.6602 -0.04536 40 -4.6182 -0.07047 41 -4.5344 -0.04550 42 -4.3733 -0.00339 43 -4.3534 -0.00220 44 -4.2963 -0.00055 45 -4.2830 -0.00039 46 -4.2683 -0.00026 47 -4.2312 -0.00009 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7444 2.00000 2 -18.4045 2.00000 3 -16.3333 2.00000 4 -16.3099 2.00000 5 -12.5990 2.00000 6 -12.1477 2.00000 7 -11.7681 2.00000 8 -11.6381 2.00000 9 -11.4819 2.00000 10 -10.5740 2.00000 11 -7.8050 2.00000 12 -7.1332 2.00000 13 -7.0158 2.00000 14 -6.8852 2.00000 15 -6.3449 2.00000 16 -5.8586 2.00000 17 -5.7750 2.00000 18 -5.6153 2.00000 19 -5.4030 2.00076 20 -5.3439 2.00300 21 -5.3145 2.00553 22 -5.2145 2.02934 23 -5.1051 2.07077 24 -5.0781 2.06636 25 -5.0486 2.04207 26 -4.9831 1.87170 27 -4.9530 1.72502 28 -4.9359 1.62139 29 -4.9280 1.56930 30 -4.9190 1.50678 31 -4.9000 1.36474 32 -4.8620 1.05305 33 -4.8364 0.83746 34 -4.8108 0.63042 35 -4.8105 0.62804 36 -4.7941 0.50507 37 -4.7701 0.34333 38 -4.7058 0.04800 39 -4.6656 -0.03848 40 -4.6361 -0.06507 41 -4.5840 -0.06635 42 -4.4024 -0.00616 43 -4.3605 -0.00257 44 -4.2916 -0.00049 45 -4.2822 -0.00038 46 -4.2384 -0.00011 47 -4.2202 -0.00007 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.846 16.625 0.003 -0.005 0.002 0.011 -0.016 0.008 16.625 19.964 0.004 -0.006 0.003 0.013 -0.019 0.010 0.003 0.004 -7.245 -0.004 -0.002 -10.027 -0.005 -0.004 -0.005 -0.006 -0.004 -7.242 -0.004 -0.005 -10.023 -0.005 0.002 0.003 -0.002 -0.004 -7.245 -0.004 -0.005 -10.025 0.011 0.013 -10.027 -0.005 -0.004 -13.224 -0.007 -0.006 -0.016 -0.019 -0.005 -10.023 -0.005 -0.007 -13.218 -0.007 0.008 0.010 -0.004 -0.005 -10.025 -0.006 -0.007 -13.221 total augmentation occupancy for first ion, spin component: 1 4.522 -1.519 -0.589 0.854 -0.431 0.148 -0.210 0.108 -1.519 0.702 0.509 -0.753 0.378 -0.094 0.134 -0.069 -0.589 0.509 1.405 -0.498 0.220 -0.122 0.125 -0.065 0.854 -0.753 -0.498 1.760 -0.370 0.125 -0.211 0.089 -0.431 0.378 0.220 -0.370 1.267 -0.066 0.089 -0.085 0.148 -0.094 -0.122 0.125 -0.066 0.017 -0.022 0.011 -0.210 0.134 0.125 -0.211 0.089 -0.022 0.032 -0.016 0.108 -0.069 -0.065 0.089 -0.085 0.011 -0.016 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -249.92131 79.19280 -318.53496 -13.04891 -74.70441 -23.30725 Hartree 337.13087 641.16678 283.13944 -19.06268 -48.89265 -5.31523 E(xc) -196.08809 -195.98710 -196.02394 0.06237 -0.08178 -0.06077 Local -724.15836 -1351.55141 -586.03054 32.48033 119.78004 28.62078 n-local 166.15619 165.03184 157.63203 -0.60419 1.64284 -1.80720 augment -33.88651 -33.55499 -32.00502 -0.20232 -0.00873 0.63310 Kinetic 669.71430 665.10375 666.64036 1.82356 -0.57071 -0.54374 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -25.5836146 -25.1290321 -19.7133293 1.4481748 -2.8354014 -1.7803282 in kB -18.9766145 -18.6394285 -14.6223377 1.0741819 -2.1031555 -1.3205562 external PRESSURE = -17.4127936 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.101E+02 -.202E+02 0.292E+02 0.208E+02 0.343E+02 -.504E+02 -.984E+01 -.129E+02 0.199E+02 -.207E-02 -.151E-02 0.594E-02 0.172E+02 0.104E+02 -.233E+02 -.170E+02 -.104E+02 0.244E+02 -.388E+00 0.148E+00 -.151E+01 0.205E-02 0.272E-02 0.126E-02 -.153E+02 -.125E+02 0.839E+01 0.147E+02 0.132E+02 -.823E+01 0.124E+01 -.127E+01 -.373E+00 -.143E-02 0.271E-02 0.650E-03 -.125E+01 -.636E+01 -.213E+02 0.108E+01 0.661E+01 0.223E+02 -.812E-01 -.325E+00 -.158E+01 -.128E-02 -.393E-02 0.124E-02 -.934E+01 0.108E+02 0.945E+01 0.607E+01 -.126E+02 -.811E+01 0.288E+01 0.140E+01 -.948E+00 -.696E-02 -.287E-02 0.319E-02 -.298E+02 -.639E+01 -.144E+02 0.321E+02 0.819E+01 0.150E+02 -.396E+01 -.283E+01 -.849E+00 -.563E-02 -.132E-02 0.545E-03 -.116E+02 0.638E+01 -.258E+02 0.973E+01 -.757E+01 0.274E+02 0.291E+01 0.204E+01 -.212E+01 -.836E-02 -.137E-02 -.256E-02 0.270E+02 0.392E+01 0.508E+01 -.298E+02 -.699E+01 -.366E+01 0.364E+01 0.443E+01 -.211E+01 0.856E-02 -.238E-02 0.231E-02 0.252E+02 -.237E+02 0.184E+02 -.273E+02 0.253E+02 -.178E+02 0.277E+01 -.159E+01 -.873E+00 -.496E-03 0.462E-02 0.181E-02 -.958E+01 0.179E+02 0.202E+02 0.104E+02 -.181E+02 -.205E+02 -.118E+01 0.235E+00 0.437E+00 -.193E-02 -.323E-02 -.110E-02 -.491E+01 0.743E+01 0.114E+02 0.647E+01 -.102E+02 -.118E+02 -.155E+01 0.261E+01 0.398E+00 -.327E-03 0.122E-02 -.104E-02 -.313E+01 -.134E+01 0.249E+01 0.307E+01 0.129E+01 -.241E+01 0.171E-02 0.137E-01 -.438E-02 -.306E-03 -.166E-03 -.703E-03 -.177E+02 -.662E+01 0.152E+02 0.202E+02 0.819E+01 -.170E+02 -.214E+01 -.140E+01 0.167E+01 -.112E-02 -.542E-03 -.273E-03 0.763E+01 -.119E+01 -.922E+01 -.779E+01 0.719E+00 0.876E+01 -.244E-01 0.686E-02 -.105E+00 0.207E-02 -.397E-03 -.129E-02 -.139E+01 -.185E+00 -.576E+00 0.133E+01 0.171E+00 0.824E+00 -.188E-01 0.262E-01 0.847E-01 0.165E-03 0.342E-03 -.114E-02 -.899E+01 -.132E+01 0.362E+01 0.871E+01 0.143E+01 -.363E+01 -.952E-01 0.104E+00 0.159E-01 -.186E-03 0.780E-03 -.166E-04 -.328E+01 -.513E+00 -.389E+01 0.437E+01 0.910E+00 0.386E+01 0.140E+00 0.113E-01 0.268E-01 -.522E-03 0.569E-03 0.878E-03 0.286E+01 0.258E+01 -.386E+01 -.295E+01 -.216E+01 0.368E+01 -.211E-01 0.607E-01 -.174E-01 0.374E-03 -.965E-03 -.557E-03 0.682E+01 0.390E+00 0.316E+01 -.641E+01 -.280E+00 -.292E+01 0.472E-01 -.478E-01 0.116E+00 -.334E-03 -.153E-02 0.141E-02 0.311E+01 -.634E+01 -.503E+01 -.355E+01 0.657E+01 0.522E+01 -.264E+00 -.382E+00 -.165E+00 0.207E-02 -.552E-03 0.803E-05 -.157E+01 -.358E+01 0.115E+01 0.145E+01 0.315E+01 -.151E+01 0.290E-01 -.118E+00 -.888E-02 0.153E-02 0.293E-03 0.331E-03 0.276E+01 -.328E+01 0.109E+02 -.279E+01 0.287E+01 -.101E+02 0.623E-02 -.133E+00 0.282E+00 0.134E-02 0.164E-03 0.323E-03 0.242E+02 0.313E+02 -.474E+02 -.281E+02 -.366E+02 0.547E+02 0.305E+01 0.419E+01 -.577E+01 0.500E-02 0.680E-02 -.905E-02 0.807E+01 -.432E+01 -.782E+01 -.771E+01 0.353E+01 0.710E+01 0.909E-01 -.230E+00 -.154E+00 0.127E-02 0.475E-03 0.930E-04 0.127E+02 0.318E+01 0.348E+01 -.124E+02 -.324E+01 -.277E+01 0.539E-01 0.438E-01 0.482E-01 0.213E-02 0.147E-02 0.276E-03 -.298E+01 0.270E+01 -.104E+00 0.312E+01 -.274E+01 0.391E+00 -.153E-01 0.741E-01 0.460E-01 -.532E-03 -.762E-03 0.393E-04 -.563E+01 -.345E+00 -.303E+01 0.457E+01 0.149E+00 0.304E+01 -.171E+00 -.443E-01 0.130E-01 0.151E-04 0.584E-03 0.583E-03 0.359E+01 0.272E+01 0.100E+02 -.398E+01 -.207E+01 -.939E+01 -.756E-01 0.100E+00 0.188E+00 0.143E-02 0.161E-04 0.101E-02 -.156E+01 0.428E+01 0.690E+01 0.154E+01 -.378E+01 -.652E+01 -.178E-01 0.150E-01 0.345E-01 -.710E-04 -.275E-03 -.309E-03 ----------------------------------------------------------------------------------------------- 0.300E+01 0.576E+01 -.670E+01 0.666E-15 0.142E-13 0.266E-14 -.299E+01 -.575E+01 0.670E+01 -.355E-02 0.962E-03 0.384E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.72799 11.50890 7.76105 0.856469 1.186589 -1.333077 14.66870 7.52073 9.50087 -0.191273 0.169589 -0.390194 7.19749 4.96273 5.27523 0.586573 -0.526656 -0.212429 1.33926 3.78902 9.48681 -0.245552 -0.073094 -0.599270 3.88566 0.83600 5.75354 -0.397052 -0.325427 0.390925 6.44100 1.40617 10.06881 -1.660912 -1.037560 -0.235671 3.52807 0.31936 10.20869 1.066499 0.847983 -0.502797 11.88850 0.97752 6.87747 0.860008 1.347665 -0.696639 0.46743 8.96871 3.97730 0.665032 0.017477 -0.262532 1.92904 5.53944 4.66393 -0.348607 0.032841 0.165110 1.22719 7.65783 3.75039 0.003455 -0.200059 -0.006279 7.56695 7.88954 2.08829 -0.056380 -0.030951 0.081433 4.95436 1.52278 4.92920 0.326284 0.159545 -0.130503 12.47021 11.00036 9.95959 -0.177802 -0.468047 -0.574488 1.70008 9.69764 0.63964 -0.073689 0.012360 0.331546 4.13518 8.93098 4.06541 -0.381398 0.211967 0.009300 4.43189 6.60264 8.85521 1.229198 0.408333 -0.001790 10.08041 9.12153 10.00840 -0.110846 0.477248 -0.195295 14.77446 3.86878 6.23295 0.456941 0.060628 0.361406 12.64891 2.77527 8.01720 -0.698803 -0.154330 0.026471 10.07355 3.82131 5.54367 -0.085786 -0.555242 -0.364303 11.73997 2.20953 4.31704 -0.025272 -0.544774 1.104042 0.33618 10.97254 8.51197 -0.807578 -1.054348 1.547724 12.28734 4.17825 9.31038 0.452038 -1.014842 -0.876485 13.24890 9.45682 7.89442 0.377309 -0.014501 0.761423 7.62777 10.23092 8.89895 0.119453 0.027418 0.332078 6.72252 7.46416 8.82384 -1.230112 -0.239318 0.024230 12.86150 -0.00506 4.14840 -0.462251 0.756695 0.837303 8.51889 2.26450 3.70827 -0.045945 0.522809 0.408762 ----------------------------------------------------------------------------------- total drift: 0.005295 0.009387 0.001397 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.5211789517 eV energy without entropy= -39.2028449257 energy(sigma->0) = -39.41506761 d Force = 0.2448646E-01[-0.660E+00, 0.709E+00] d Energy = 0.5066188E+00-0.482E+00 d Force =-0.7619011E+01[-0.165E+02, 0.124E+01] d Ewald =-0.6857378E+01-0.762E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.153E+01 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 75.1985 eigenvalue spectrum of G is515.9171 61.0419 7.5740 7.5740 7.2633 0.8026 0.5127 0.9023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.6412894E+00 (-0.3683485E+02) number of electron 63.9999982 magnetization augmentation part -0.5629070 magnetization free energy = -0.388798837251E+02 energy without entropy= -0.386548971045E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2532760E+02 (-0.8501302E+01) number of electron 63.9999992 magnetization augmentation part -1.1213583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3057 0.3057 free energy = -0.642074827652E+02 energy without entropy= -0.642500562726E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.7519641E+01 (-0.1000605E+02) number of electron 63.9999938 magnetization augmentation part 0.1339440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2798 0.3898 0.1698 free energy = -0.566878422068E+02 energy without entropy= -0.567194568751E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- eigenvalue-minimisations : 467 total energy-change (2. order) : 0.1314817E+02 (-0.2098407E+01) number of electron 63.9999948 magnetization augmentation part -0.3126395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2190 0.3371 0.1945 0.1255 free energy = -0.435396703563E+02 energy without entropy= -0.435821215141E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2932934E+01 (-0.8167043E+00) number of electron 63.9999938 magnetization augmentation part 0.3865215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1959 0.3195 0.1950 0.1950 0.0740 free energy = -0.406067363899E+02 energy without entropy= -0.406418262697E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 6) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) : 0.9024716E+00 (-0.8088202E+00) number of electron 63.9999970 magnetization augmentation part -0.6497080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2508 0.4069 0.4069 0.2725 0.1172 0.0505 free energy = -0.397042647508E+02 energy without entropy= -0.396369747886E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.6755851E-02 (-0.4672491E+00) number of electron 63.9999988 magnetization augmentation part -1.1221873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2514 0.5096 0.5096 0.1604 0.1604 0.1200 0.0483 free energy = -0.396975089003E+02 energy without entropy= -0.396000209837E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 8) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1534724E+00 (-0.8540110E+00) number of electron 63.9999995 magnetization augmentation part -0.4518135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2224 0.4421 0.4421 0.2201 0.2201 0.0927 0.0927 0.0473 free energy = -0.398509812815E+02 energy without entropy= -0.399445463847E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 9) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.8594575E+00 (-0.1985763E+00) number of electron 63.9999958 magnetization augmentation part -0.3191430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2110 0.4019 0.4019 0.3439 0.1573 0.1573 0.1134 0.0471 0.0655 free energy = -0.389915238181E+02 energy without entropy= -0.388853572466E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 10) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1391331E+00 (-0.9160882E-01) number of electron 63.9999969 magnetization augmentation part -0.4404234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2237 0.4942 0.4942 0.2584 0.2584 0.1428 0.1428 0.1121 0.0469 0.0636 free energy = -0.388523907593E+02 energy without entropy= -0.385761167612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 11) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) : 0.1111640E+00 (-0.1503646E-01) number of electron 63.9999968 magnetization augmentation part -0.4983017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2978 0.8305 0.8305 0.3022 0.3022 0.1901 0.1511 0.1511 0.1102 0.0629 0.0469 free energy = -0.387412267668E+02 energy without entropy= -0.384527372181E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3117498E-01 (-0.2052500E-01) number of electron 63.9999969 magnetization augmentation part -0.5082053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3652 1.1829 1.1829 0.3507 0.3507 0.2184 0.2184 0.1469 0.1469 0.1089 0.0632 0.0469 free energy = -0.387100517902E+02 energy without entropy= -0.384279625372E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3037501E-01 (-0.2551656E-01) number of electron 63.9999974 magnetization augmentation part -0.6443454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4065 1.4251 1.4251 0.4248 0.4248 0.2442 0.2442 0.1493 0.1493 0.1731 0.1084 0.0469 0.0631 free energy = -0.387404267955E+02 energy without entropy= -0.384012475130E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8106624E-01 (-0.3975031E-01) number of electron 63.9999979 magnetization augmentation part -0.7193219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3807 1.4223 1.4223 0.4284 0.4284 0.2507 0.2507 0.1496 0.1496 0.1702 0.1082 0.0469 0.0631 0.0595 free energy = -0.388214930320E+02 energy without entropy= -0.385202930833E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 15) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) : 0.9277949E-01 (-0.5360918E-02) number of electron 63.9999977 magnetization augmentation part -0.6865771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4333 2.1351 1.1191 0.5455 0.5455 0.3131 0.3131 0.2040 0.2040 0.1481 0.1481 0.1715 0.1087 0.0469 0.0631 free energy = -0.387287135407E+02 energy without entropy= -0.384106028179E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9920227E-01 (-0.1461894E-01) number of electron 63.9999983 magnetization augmentation part -0.7100873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4403 2.2242 1.1028 0.6759 0.6759 0.3413 0.3413 0.2233 0.2233 0.1483 0.1483 0.1756 0.0469 0.0631 0.1071 0.1071 free energy = -0.388279158121E+02 energy without entropy= -0.385421163123E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 17) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.1314429E+00 (-0.2608737E-01) number of electron 63.9999974 magnetization augmentation part -0.5360093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4356 2.2483 1.1030 0.7027 0.7027 0.3707 0.3707 0.2423 0.2423 0.1486 0.1486 0.1725 0.1492 0.1492 0.0469 0.0631 0.1087 free energy = -0.386964728665E+02 energy without entropy= -0.384288378405E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 18) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1211072E-01 (-0.7177166E-02) number of electron 63.9999976 magnetization augmentation part -0.6002100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4581 2.4599 1.0396 0.8143 0.8143 0.4488 0.4488 0.2775 0.2775 0.1485 0.1485 0.1940 0.1940 0.1745 0.0469 0.0631 0.1088 0.1284 free energy = -0.387085835840E+02 energy without entropy= -0.384059952883E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6042103E-02 (-0.1301027E-02) number of electron 63.9999977 magnetization augmentation part -0.5910190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4639 2.4589 1.0476 0.8823 0.8823 0.5185 0.5185 0.3076 0.3076 0.2233 0.2233 0.1485 0.1485 0.0469 0.0631 0.1088 0.1592 0.1524 0.1524 free energy = -0.387146256875E+02 energy without entropy= -0.384141315137E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.6087667E-03 (-0.3930407E-03) number of electron 63.9999976 magnetization augmentation part -0.5746418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4669 2.4147 1.0726 0.9656 0.9656 0.5638 0.5638 0.3276 0.3276 0.2409 0.2409 0.1485 0.1485 0.0469 0.0631 0.1800 0.1800 0.1780 0.1088 0.1347 free energy = -0.387140169208E+02 energy without entropy= -0.384184175414E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 21) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3474908E-02 (-0.3230524E-03) number of electron 63.9999976 magnetization augmentation part -0.5677465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4964 2.4012 1.2282 1.2282 1.0669 0.6301 0.6301 0.3832 0.3832 0.2743 0.2743 0.1485 0.1485 0.0469 0.0631 0.2173 0.2173 0.1088 0.1699 0.1699 0.1377 free energy = -0.387105420128E+02 energy without entropy= -0.384132846105E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.4463680E-03 (-0.2144352E-03) number of electron 63.9999975 magnetization augmentation part -0.5594464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5299 2.4529 1.5049 1.5049 1.0133 0.7117 0.7117 0.4641 0.4641 0.3098 0.3098 0.1485 0.1485 0.2464 0.2464 0.0469 0.0631 0.1088 0.1881 0.1732 0.1732 0.1371 free energy = -0.387100956447E+02 energy without entropy= -0.384149396612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 23) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3913008E-02 (-0.1131748E-02) number of electron 63.9999975 magnetization augmentation part -0.5642188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5261 2.4678 1.5904 1.5904 0.9972 0.7344 0.7344 0.4751 0.4751 0.3141 0.3141 0.2485 0.2485 0.1485 0.1485 0.0469 0.0631 0.1088 0.1936 0.1936 0.1720 0.1720 0.1372 free energy = -0.387061826371E+02 energy without entropy= -0.384007558983E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 24) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.3323878E-02 (-0.1565744E-03) number of electron 63.9999974 magnetization augmentation part -0.5615829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5336 2.4597 1.6986 1.6986 0.9934 0.7578 0.7578 0.4921 0.4921 0.3410 0.3410 0.2846 0.2846 0.1485 0.1485 0.0469 0.0631 0.2423 0.2423 0.1088 0.1875 0.1730 0.1730 0.1371 free energy = -0.387095065153E+02 energy without entropy= -0.384039421173E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 25) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1099751E-02 (-0.4081410E-04) number of electron 63.9999974 magnetization augmentation part -0.5597340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5679 2.4762 1.9768 1.9768 0.9734 0.8236 0.8236 0.5924 0.5924 0.4294 0.4294 0.3104 0.3104 0.1485 0.1485 0.2506 0.2506 0.0469 0.0631 0.2238 0.1088 0.1908 0.1729 0.1729 0.1372 free energy = -0.387106062664E+02 energy without entropy= -0.384056267288E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 26) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2894987E-03 (-0.3897525E-03) number of electron 63.9999974 magnetization augmentation part -0.5390217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5664 2.4951 2.0223 2.0223 0.9540 0.8332 0.8332 0.6085 0.6085 0.4932 0.4932 0.3187 0.3187 0.1485 0.1485 0.0469 0.0631 0.2597 0.2597 0.1088 0.2277 0.2277 0.1371 0.1728 0.1728 0.1867 free energy = -0.387108957651E+02 energy without entropy= -0.384147542365E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 27) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.2667147E-03 (-0.4605855E-04) number of electron 63.9999974 magnetization augmentation part -0.5447113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5835 2.6004 2.0876 2.0876 0.9029 0.9029 0.8595 0.7172 0.7172 0.5407 0.5407 0.3813 0.3201 0.3201 0.1485 0.1485 0.0469 0.0631 0.2713 0.2564 0.2564 0.1088 0.2230 0.1372 0.1729 0.1729 0.1885 free energy = -0.387106290504E+02 energy without entropy= -0.384118894274E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 28) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4617388E-05 (-0.1514812E-03) number of electron 63.9999974 magnetization augmentation part -0.5553677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5928 2.6416 2.2045 2.2045 0.9770 0.9770 0.7921 0.7203 0.7203 0.5496 0.5496 0.4473 0.3904 0.3179 0.3179 0.1485 0.1485 0.0469 0.0631 0.2568 0.2568 0.2657 0.1088 0.2292 0.1372 0.1729 0.1729 0.1887 free energy = -0.387106336678E+02 energy without entropy= -0.384064854936E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 29) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2739977E-04 (-0.4818833E-04) number of electron 63.9999974 magnetization augmentation part -0.5480060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6167 2.6612 2.4459 2.4459 1.0991 1.0991 0.8421 0.7078 0.7078 0.5473 0.5473 0.4926 0.4926 0.3564 0.3179 0.3179 0.1485 0.1485 0.0469 0.0631 0.1088 0.2570 0.2570 0.2585 0.2276 0.1372 0.1729 0.1729 0.1887 free energy = -0.387106610676E+02 energy without entropy= -0.384092917089E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 30) --------------------------------------- eigenvalue-minimisations : 280 total energy-change (2. order) :-0.5510335E-04 (-0.3313709E-05) number of electron 63.9999974 magnetization augmentation part -0.5491810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 2.6515 2.5591 2.5591 1.1324 1.1324 0.8841 0.7084 0.7084 0.6134 0.6134 0.5268 0.5268 0.3516 0.3516 0.3168 0.3168 0.1485 0.1485 0.0469 0.0631 0.1088 0.2565 0.2565 0.2547 0.2281 0.1372 0.1729 0.1729 0.1887 free energy = -0.387107161709E+02 energy without entropy= -0.384091998636E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 31) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.4404260E-05 (-0.5990705E-05) number of electron 63.9999974 magnetization augmentation part -0.5491810 magnetization free energy = -0.387107205752E+02 energy without entropy= -0.384102429150E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.6657 2 -74.0262 3 -74.0813 4 -96.3162 5 -95.6517 6 -95.7148 7 -95.4206 8 -96.0002 9 -95.3617 10 -78.9747 11 -40.5372 12 -40.6635 13 -40.7197 14 -40.6242 15 -40.0715 16 -40.2519 17 -40.5308 18 -40.9798 19 -40.6332 20 -40.5589 21 -41.0705 22 -40.9373 23 -40.6403 24 -40.8880 25 -40.9843 26 -40.4905 27 -41.0128 28 -40.6128 29 -40.8707 E-fermi : -4.8507 XC(G=0): -3.1693 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7407 2.00000 2 -16.6842 2.00000 3 -16.3343 2.00000 4 -16.3127 2.00000 5 -12.3185 2.00000 6 -12.0822 2.00000 7 -11.7475 2.00000 8 -11.6224 2.00000 9 -11.4576 2.00000 10 -10.7211 2.00000 11 -7.3597 2.00000 12 -7.0202 2.00000 13 -6.9653 2.00000 14 -6.8564 2.00000 15 -6.3873 2.00000 16 -5.8964 2.00000 17 -5.8021 2.00000 18 -5.6532 2.00000 19 -5.4390 2.00026 20 -5.3424 2.00279 21 -5.3061 2.00591 22 -5.2077 2.03004 23 -5.1136 2.06872 24 -5.0878 2.07042 25 -5.0222 2.00661 26 -4.9986 1.94585 27 -4.9692 1.83332 28 -4.9367 1.65847 29 -4.9266 1.59357 30 -4.9088 1.46909 31 -4.8940 1.35665 32 -4.8721 1.17992 33 -4.8508 1.00054 34 -4.8244 0.77919 35 -4.7981 0.57168 36 -4.7782 0.42855 37 -4.7637 0.33520 38 -4.7291 0.15286 39 -4.6497 -0.05126 40 -4.5866 -0.06843 41 -4.5376 -0.04932 42 -4.3561 -0.00261 43 -4.3355 -0.00164 44 -4.2757 -0.00037 45 -4.2590 -0.00023 46 -4.2022 -0.00005 47 -4.0551 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7406 2.00000 2 -16.6842 2.00000 3 -16.3343 2.00000 4 -16.3127 2.00000 5 -12.3185 2.00000 6 -12.0822 2.00000 7 -11.7474 2.00000 8 -11.6224 2.00000 9 -11.4575 2.00000 10 -10.7211 2.00000 11 -7.3599 2.00000 12 -7.0211 2.00000 13 -6.9651 2.00000 14 -6.8546 2.00000 15 -6.3882 2.00000 16 -5.9053 2.00000 17 -5.8057 2.00000 18 -5.6538 2.00000 19 -5.4248 2.00038 20 -5.3303 2.00361 21 -5.2751 2.01058 22 -5.2251 2.02364 23 -5.1661 2.04829 24 -5.0761 2.06755 25 -5.0126 1.98475 26 -4.9988 1.94635 27 -4.9575 1.77657 28 -4.9262 1.59096 29 -4.9198 1.54792 30 -4.9086 1.46769 31 -4.8776 1.22533 32 -4.8671 1.13824 33 -4.8487 0.98299 34 -4.8144 0.69828 35 -4.8046 0.62064 36 -4.7887 0.50181 37 -4.7566 0.29308 38 -4.7107 0.08026 39 -4.6580 -0.04185 40 -4.6112 -0.07068 41 -4.5693 -0.06303 42 -4.3916 -0.00550 43 -4.3530 -0.00244 44 -4.2702 -0.00032 45 -4.2580 -0.00023 46 -4.1636 -0.00001 47 -4.0561 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7405 2.00000 2 -16.6842 2.00000 3 -16.3343 2.00000 4 -16.3127 2.00000 5 -12.3185 2.00000 6 -12.0822 2.00000 7 -11.7475 2.00000 8 -11.6224 2.00000 9 -11.4576 2.00000 10 -10.7211 2.00000 11 -7.3597 2.00000 12 -7.0204 2.00000 13 -6.9649 2.00000 14 -6.8561 2.00000 15 -6.3875 2.00000 16 -5.8958 2.00000 17 -5.8012 2.00000 18 -5.6534 2.00000 19 -5.4374 2.00027 20 -5.3404 2.00291 21 -5.3034 2.00624 22 -5.1942 2.03561 23 -5.1090 2.06966 24 -5.0785 2.06838 25 -5.0744 2.06690 26 -5.0031 1.95937 27 -4.9658 1.81747 28 -4.9313 1.62438 29 -4.9259 1.58917 30 -4.9109 1.48455 31 -4.8977 1.38580 32 -4.8679 1.14508 33 -4.8557 1.04209 34 -4.8185 0.73109 35 -4.7901 0.51218 36 -4.7667 0.35373 37 -4.7553 0.28529 38 -4.7321 0.16627 39 -4.6454 -0.05534 40 -4.5911 -0.06941 41 -4.5375 -0.04927 42 -4.3578 -0.00271 43 -4.3349 -0.00162 44 -4.2832 -0.00045 45 -4.2587 -0.00023 46 -4.2022 -0.00005 47 -4.0665 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7405 2.00000 2 -16.6841 2.00000 3 -16.3343 2.00000 4 -16.3127 2.00000 5 -12.3185 2.00000 6 -12.0822 2.00000 7 -11.7475 2.00000 8 -11.6224 2.00000 9 -11.4575 2.00000 10 -10.7211 2.00000 11 -7.3599 2.00000 12 -7.0213 2.00000 13 -6.9648 2.00000 14 -6.8544 2.00000 15 -6.3884 2.00000 16 -5.9049 2.00000 17 -5.8050 2.00000 18 -5.6541 2.00000 19 -5.4232 2.00039 20 -5.3299 2.00364 21 -5.2745 2.01069 22 -5.2038 2.03161 23 -5.1427 2.05879 24 -5.1034 2.07048 25 -5.0725 2.06612 26 -4.9740 1.85442 27 -4.9499 1.73594 28 -4.9294 1.61212 29 -4.9239 1.57549 30 -4.9091 1.47139 31 -4.8937 1.35463 32 -4.8570 1.05311 33 -4.8306 0.83042 34 -4.8236 0.77286 35 -4.8000 0.58552 36 -4.7818 0.45357 37 -4.7522 0.26814 38 -4.7089 0.07411 39 -4.6521 -0.04880 40 -4.6140 -0.07037 41 -4.5709 -0.06362 42 -4.3923 -0.00558 43 -4.3517 -0.00237 44 -4.2773 -0.00039 45 -4.2584 -0.00023 46 -4.1619 -0.00001 47 -4.0533 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.902 16.694 -0.000 0.000 0.000 0.002 -0.004 0.002 16.694 20.049 0.000 0.000 0.000 0.003 -0.005 0.002 -0.000 0.000 -7.328 -0.006 -0.002 -10.158 -0.009 -0.002 0.000 0.000 -0.006 -7.325 -0.006 -0.009 -10.153 -0.009 0.000 0.000 -0.002 -0.006 -7.326 -0.002 -0.009 -10.156 0.002 0.003 -10.158 -0.009 -0.002 -13.434 -0.014 -0.004 -0.004 -0.005 -0.009 -10.153 -0.009 -0.014 -13.427 -0.013 0.002 0.002 -0.002 -0.009 -10.156 -0.004 -0.013 -13.430 total augmentation occupancy for first ion, spin component: 1 3.001 -0.574 -0.189 0.330 -0.117 0.035 -0.055 0.021 -0.574 0.228 0.214 -0.386 0.134 -0.027 0.044 -0.017 -0.189 0.214 1.156 -0.199 0.049 -0.055 0.058 -0.026 0.330 -0.386 -0.199 1.321 -0.141 0.058 -0.111 0.035 -0.117 0.134 0.049 -0.141 1.135 -0.027 0.035 -0.040 0.035 -0.027 -0.055 0.058 -0.027 0.005 -0.007 0.003 -0.055 0.044 0.058 -0.111 0.035 -0.007 0.012 -0.005 0.021 -0.017 -0.026 0.035 -0.040 0.003 -0.005 0.003 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -250.25491 79.72736 -329.41604 -15.50154 -66.14060 -11.17561 Hartree 335.83415 642.35079 275.54201 -15.36405 -50.44645 -4.25727 E(xc) -194.68420 -194.61847 -194.57107 0.10327 -0.11556 -0.02184 Local -720.95094 -1353.26719 -570.85727 29.17282 115.86158 16.59327 n-local 167.83919 168.62287 161.69602 -0.75398 0.71594 -1.91187 augment -33.87510 -33.87911 -32.38133 -0.09799 0.04252 0.51940 Kinetic 663.29483 657.04459 657.45386 1.68812 1.66922 0.27313 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -27.3276796 -28.5498690 -27.0645311 -0.7533446 1.5866557 0.0192102 in kB -20.2702725 -21.1768301 -20.0750825 -0.5587924 1.1768999 0.0142492 external PRESSURE = -20.5073950 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.422E+01 -.532E+01 0.140E+02 -.290E+00 0.111E+02 -.248E+02 -.493E+01 -.780E+01 0.147E+02 -.694E-02 -.530E-02 0.923E-02 0.174E+02 0.132E+02 -.237E+02 -.165E+02 -.142E+02 0.256E+02 -.149E+01 0.172E+01 -.258E+01 0.512E-02 0.300E-01 -.895E-02 -.147E+02 -.128E+02 0.838E+01 0.140E+02 0.137E+02 -.817E+01 0.133E+01 -.147E+01 -.474E+00 0.969E-02 -.252E-02 0.456E-02 -.933E+00 -.805E+01 -.224E+02 0.780E+00 0.859E+01 0.236E+02 -.927E-01 -.737E+00 -.195E+01 -.529E-02 -.263E-01 -.336E-02 -.148E+02 0.820E+01 0.129E+02 0.111E+02 -.102E+02 -.116E+02 0.411E+01 0.222E+01 -.162E+01 -.290E-01 -.224E-01 0.232E-01 -.286E+02 -.607E+01 -.154E+02 0.309E+02 0.760E+01 0.162E+02 -.382E+01 -.242E+01 -.104E+01 -.329E-02 -.724E-02 -.303E-02 -.149E+02 0.532E+01 -.282E+02 0.134E+02 -.663E+01 0.303E+02 0.238E+01 0.211E+01 -.263E+01 -.290E-01 -.983E-02 -.270E-01 0.269E+02 0.495E+01 0.435E+01 -.296E+02 -.815E+01 -.261E+01 0.351E+01 0.468E+01 -.264E+01 0.252E-01 -.124E-01 0.809E-02 0.249E+02 -.234E+02 0.190E+02 -.270E+02 0.250E+02 -.183E+02 0.291E+01 -.168E+01 -.104E+01 -.696E-02 0.326E-01 0.156E-01 -.991E+01 0.178E+02 0.207E+02 0.107E+02 -.181E+02 -.209E+02 -.111E+01 0.341E+00 0.356E+00 -.108E-01 0.318E-02 0.797E-02 -.449E+01 0.739E+01 0.114E+02 0.592E+01 -.101E+02 -.118E+02 -.149E+01 0.259E+01 0.366E+00 -.473E-02 0.145E-01 -.253E-02 -.309E+01 -.134E+01 0.250E+01 0.303E+01 0.130E+01 -.242E+01 0.258E-02 0.142E-01 -.439E-02 0.821E-03 0.200E-02 -.123E-02 -.168E+02 -.605E+01 0.149E+02 0.180E+02 0.687E+01 -.158E+02 -.178E+01 -.118E+01 0.144E+01 -.169E-02 -.457E-02 0.202E-02 0.769E+01 -.168E+01 -.887E+01 -.794E+01 0.118E+01 0.851E+01 -.366E-01 0.238E-02 -.947E-01 0.537E-02 0.238E-02 -.418E-02 -.152E+01 -.153E+00 -.332E+00 0.145E+01 0.131E+00 0.618E+00 -.233E-01 0.256E-01 0.886E-01 -.875E-03 0.287E-02 -.288E-02 -.922E+01 -.121E+01 0.376E+01 0.891E+01 0.131E+01 -.377E+01 -.100E+00 0.104E+00 0.163E-01 -.932E-03 0.562E-02 0.153E-02 -.353E+01 -.371E+00 -.398E+01 0.440E+01 0.720E+00 0.396E+01 0.100E+00 0.286E-02 0.278E-01 -.651E-03 0.247E-02 0.167E-02 0.313E+01 0.245E+01 -.391E+01 -.311E+01 -.202E+01 0.375E+01 -.519E-02 0.671E-01 -.161E-01 0.114E-02 0.212E-02 -.742E-03 0.690E+01 0.639E-01 0.340E+01 -.645E+01 0.373E-01 -.304E+01 0.564E-01 -.499E-01 0.141E+00 -.407E-02 -.903E-02 0.522E-02 0.319E+01 -.625E+01 -.500E+01 -.363E+01 0.648E+01 0.521E+01 -.269E+00 -.381E+00 -.153E+00 0.359E-02 -.577E-02 0.311E-03 -.153E+01 -.374E+01 0.115E+01 0.142E+01 0.327E+01 -.150E+01 0.314E-01 -.126E+00 -.781E-02 0.377E-02 -.229E-02 0.102E-02 0.281E+01 -.353E+01 0.114E+02 -.285E+01 0.309E+01 -.105E+02 0.324E-02 -.150E+00 0.315E+00 0.177E-02 -.240E-02 0.133E-02 0.121E+02 0.157E+02 -.291E+02 -.114E+02 -.145E+02 0.270E+02 0.653E+00 0.103E+01 -.150E+01 0.147E-01 0.248E-01 -.354E-01 0.807E+01 -.432E+01 -.806E+01 -.771E+01 0.355E+01 0.733E+01 0.950E-01 -.228E+00 -.156E+00 0.841E-03 -.284E-02 -.185E-03 0.133E+02 0.501E+00 0.498E+01 -.127E+02 -.106E+01 -.399E+01 0.929E-01 -.555E-01 0.105E+00 0.701E-02 0.107E-01 -.235E-02 -.318E+01 0.164E+01 -.387E+00 0.324E+01 -.201E+01 0.615E+00 -.209E-01 0.228E-01 0.382E-01 -.331E-03 0.192E-02 0.161E-03 -.497E+01 0.754E+00 -.283E+01 0.419E+01 -.647E+00 0.284E+01 -.118E+00 0.929E-02 0.117E-01 -.333E-03 0.234E-02 0.105E-02 0.350E+01 0.299E+01 0.103E+02 -.390E+01 -.232E+01 -.961E+01 -.824E-01 0.104E+00 0.203E+00 0.332E-02 -.106E-02 0.411E-02 -.169E+01 0.460E+01 0.724E+01 0.162E+01 -.402E+01 -.683E+01 -.199E-01 0.243E-01 0.401E-01 0.222E-02 -.310E-02 -.848E-03 ----------------------------------------------------------------------------------------------- 0.124E+00 0.120E+01 -.196E+01 -.844E-14 0.195E-13 0.178E-14 -.973E-01 -.121E+01 0.195E+01 -.202E-01 0.205E-01 -.565E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.85028 11.64373 7.62465 -1.004539 -2.040718 3.971838 14.57670 7.65324 9.43249 -0.566715 0.743788 -0.758798 7.22286 4.92710 5.25772 0.624045 -0.606817 -0.252116 1.29583 3.79891 9.43045 -0.251056 -0.227339 -0.760956 3.86375 0.81450 5.78861 0.379489 0.198684 -0.260687 6.42217 1.39905 10.06253 -1.580205 -0.899399 -0.315884 3.39068 0.27563 10.06470 0.766812 0.789218 -0.615212 11.86052 0.98766 6.85088 0.836825 1.476171 -0.897028 0.48904 8.97776 3.96394 0.766665 -0.088937 -0.317365 1.92669 5.54592 4.66426 -0.319283 0.068637 0.143147 1.23160 7.64436 3.74834 -0.059693 -0.104245 0.016576 7.56654 7.88878 2.08941 -0.053465 -0.031255 0.079213 4.98734 1.54433 4.89697 -0.492665 -0.371796 0.558573 12.48131 10.95551 9.94094 -0.276685 -0.494984 -0.463525 1.69452 9.69067 0.66351 -0.093061 0.005588 0.372155 4.11644 8.93810 4.06526 -0.409832 0.206840 0.006605 4.45473 6.60869 8.85422 0.966260 0.353642 0.008153 10.09512 9.13165 10.00596 0.015401 0.493637 -0.178462 14.80377 3.86732 6.28783 0.494471 0.041925 0.502321 12.64994 2.78137 7.98175 -0.708818 -0.156614 0.056560 10.08042 3.79763 5.54115 -0.071430 -0.592080 -0.351679 11.74983 2.19667 4.36607 -0.031361 -0.589060 1.197379 0.35534 10.87843 8.78947 1.404381 2.298090 -3.579604 12.30360 4.16187 9.29903 0.457526 -1.008768 -0.894971 13.32258 9.36157 7.98079 0.633782 -0.601466 1.093791 7.56478 10.07039 8.89525 0.037466 -0.344069 0.267160 6.75978 7.61907 8.82956 -0.893069 0.117690 0.027250 12.85439 0.02774 4.16834 -0.484993 0.767099 0.893015 8.50881 2.30125 3.73284 -0.086256 0.596539 0.452551 ----------------------------------------------------------------------------------- total drift: 0.006028 0.011024 -0.012047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -38.7107205752 eV energy without entropy= -38.4102429150 energy(sigma->0) = -38.61056136 d Force = 0.4335269E-01[-0.132E+01, 0.141E+01] d Energy =-0.8104584E+00 0.854E+00 d Force = 0.1233404E+02[ 0.160E+01, 0.231E+02] d Ewald = 0.1068014E+02 0.165E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.324E+01 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 89.9922 eigenvalue spectrum of G is613.0050125.2557 46.2026 10.3982 6.4131 6.4131 0.8047 0.4952 0.9421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.1765711E+02 (-0.1580419E+03) number of electron 63.9999990 magnetization augmentation part -0.3248400 magnetization free energy = -0.210536050708E+02 energy without entropy= -0.209777932664E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.6429048E+02 (-0.4099187E+02) number of electron 64.0000017 magnetization augmentation part -0.7980160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5036 0.5036 free energy = -0.853440887132E+02 energy without entropy= -0.853653339040E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) : 0.2166185E+02 (-0.2816972E+02) number of electron 64.0000016 magnetization augmentation part 0.1717749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3926 0.4785 0.3066 free energy = -0.636822384345E+02 energy without entropy= -0.637226309501E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2311162E+02 (-0.4857196E+01) number of electron 64.0000011 magnetization augmentation part 0.2237771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3243 0.3543 0.3543 0.2642 free energy = -0.405706232717E+02 energy without entropy= -0.405357522229E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 5) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.4430046E+01 (-0.1604469E+01) number of electron 63.9999984 magnetization augmentation part -0.5567690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3480 0.5708 0.3391 0.3391 0.1431 free energy = -0.361405771243E+02 energy without entropy= -0.361697854637E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 6) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4370124E+01 (-0.1777562E+01) number of electron 64.0000012 magnetization augmentation part -0.2530107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2975 0.4547 0.3958 0.3958 0.1465 0.0946 free energy = -0.405107012844E+02 energy without entropy= -0.405674157732E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 7) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) : 0.2697892E+01 (-0.1019257E+01) number of electron 64.0000010 magnetization augmentation part -0.0248399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3040 0.5408 0.5408 0.3312 0.2089 0.1012 0.1012 free energy = -0.378128093785E+02 energy without entropy= -0.377488823682E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 8) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.5946247E+00 (-0.7172304E+00) number of electron 64.0000005 magnetization augmentation part -0.6808009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3086 0.6601 0.6601 0.2247 0.2247 0.1634 0.1634 0.0638 free energy = -0.372181847010E+02 energy without entropy= -0.371866297951E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 9) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) : 0.2175234E+01 (-0.3025382E+00) number of electron 64.0000015 magnetization augmentation part -0.1792951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3360 0.8358 0.8358 0.2649 0.2649 0.1924 0.1472 0.0735 0.0735 free energy = -0.350429503164E+02 energy without entropy= -0.349682424140E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 10) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) : 0.8942019E+00 (-0.1309939E+00) number of electron 64.0000002 magnetization augmentation part -0.7529206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3295 0.8832 0.8832 0.3142 0.3142 0.1945 0.1215 0.1215 0.0803 0.0526 free energy = -0.341487484216E+02 energy without entropy= -0.340383079584E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7899017E+00 (-0.8562502E+00) number of electron 63.9999987 magnetization augmentation part -0.5688620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3452 1.0466 1.0466 0.2680 0.2680 0.2702 0.1457 0.1457 0.0975 0.0975 0.0658 free energy = -0.349386501617E+02 energy without entropy= -0.348261025279E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.4065462E+00 (-0.1316618E+00) number of electron 63.9999981 magnetization augmentation part -0.8336098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3532 1.1322 1.1322 0.3463 0.3463 0.1975 0.1975 0.1732 0.1239 0.0864 0.0864 0.0630 free energy = -0.345321039687E+02 energy without entropy= -0.342399540375E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.5295752E+00 (-0.2534426E+00) number of electron 63.9999987 magnetization augmentation part -0.6107067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3620 1.2031 1.2031 0.3735 0.3735 0.2443 0.2443 0.2096 0.1349 0.1349 0.0791 0.0791 0.0644 free energy = -0.340025287276E+02 energy without entropy= -0.339521046519E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 14) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3322042E-01 (-0.2085257E+00) number of electron 63.9999986 magnetization augmentation part -1.0631908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4026 1.4013 1.4013 0.5253 0.5253 0.2496 0.2496 0.2305 0.1525 0.1525 0.1239 0.0794 0.0794 0.0638 free energy = -0.340357491486E+02 energy without entropy= -0.338259212731E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1795769E+00 (-0.7428738E-01) number of electron 63.9999983 magnetization augmentation part -0.7751917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4040 1.4677 1.4677 0.5791 0.5791 0.2459 0.2459 0.2204 0.2204 0.1383 0.1383 0.1314 0.0791 0.0791 0.0639 free energy = -0.342153260402E+02 energy without entropy= -0.339551949999E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 16) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.7600476E+00 (-0.6522059E-01) number of electron 63.9999993 magnetization augmentation part -0.4453178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4126 1.5459 1.5459 0.6325 0.6325 0.2867 0.2867 0.2359 0.2359 0.1550 0.1550 0.1277 0.1277 0.0792 0.0792 0.0639 free energy = -0.334552784049E+02 energy without entropy= -0.332018804742E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1765995E+00 (-0.2021826E+00) number of electron 63.9999999 magnetization augmentation part -0.6915152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3897 1.5490 1.5490 0.6278 0.6278 0.2793 0.2793 0.2403 0.2403 0.1575 0.1575 0.1293 0.1293 0.0792 0.0792 0.0639 0.0455 free energy = -0.336318779070E+02 energy without entropy= -0.333340288776E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 18) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.1522902E+00 (-0.2202911E-01) number of electron 63.9999998 magnetization augmentation part -0.6186313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3788 1.5537 1.5537 0.6200 0.6200 0.2465 0.2465 0.2681 0.2681 0.1594 0.1594 0.1390 0.1390 0.1218 0.1218 0.0639 0.0793 0.0793 free energy = -0.334795877569E+02 energy without entropy= -0.331546934275E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 19) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.5296955E-01 (-0.1282509E-01) number of electron 63.9999999 magnetization augmentation part -0.4792885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3872 1.5718 1.5718 0.6119 0.6119 0.3948 0.3948 0.2308 0.2308 0.2554 0.2554 0.1443 0.1443 0.1234 0.1234 0.0794 0.0794 0.0639 0.0814 free energy = -0.334266182020E+02 energy without entropy= -0.330938794851E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3685244E-01 (-0.3408046E-01) number of electron 63.9999999 magnetization augmentation part -0.3234357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4163 1.6340 1.6340 0.6261 0.6261 0.6538 0.6538 0.3200 0.2373 0.2373 0.2183 0.2183 0.1484 0.1484 0.1212 0.1212 0.0639 0.0794 0.0794 0.0891 free energy = -0.333897657631E+02 energy without entropy= -0.330856072892E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 21) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2322794E-01 (-0.4327860E-01) number of electron 63.9999996 magnetization augmentation part -0.4969493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4184 2.0118 1.3726 0.6993 0.6993 0.5979 0.5979 0.3141 0.3141 0.2367 0.2367 0.2336 0.2068 0.1464 0.1464 0.1210 0.1210 0.0639 0.0794 0.0794 0.0897 free energy = -0.334129937064E+02 energy without entropy= -0.330633157702E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 22) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) : 0.1941299E-01 (-0.1715985E-01) number of electron 63.9999998 magnetization augmentation part -0.4349597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4275 2.1179 1.2435 0.8862 0.8862 0.5718 0.5718 0.3245 0.3245 0.3134 0.2357 0.2357 0.2443 0.1737 0.1465 0.1465 0.1221 0.1221 0.0639 0.0794 0.0794 0.0894 free energy = -0.333935807158E+02 energy without entropy= -0.330429995348E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 23) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6759809E-01 (-0.3300449E-01) number of electron 63.9999993 magnetization augmentation part -0.5373137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4294 2.1458 1.2269 0.9164 0.9164 0.6141 0.6141 0.4214 0.4214 0.3036 0.2371 0.2371 0.2087 0.2087 0.1479 0.1479 0.1234 0.1217 0.1217 0.0639 0.0794 0.0794 0.0896 free energy = -0.334611788073E+02 energy without entropy= -0.331534822484E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 24) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) : 0.5541037E-01 (-0.3932613E-02) number of electron 63.9999994 magnetization augmentation part -0.4761319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4455 2.1608 1.2522 1.0430 1.0430 0.6670 0.6670 0.4852 0.4852 0.2379 0.2379 0.2583 0.2583 0.2279 0.2279 0.1480 0.1480 0.1408 0.1234 0.1234 0.0639 0.0794 0.0794 0.0895 free energy = -0.334057684330E+02 energy without entropy= -0.330872601021E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 25) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1429650E-01 (-0.4253592E-02) number of electron 63.9999995 magnetization augmentation part -0.4170967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4700 2.1854 1.7556 0.9917 0.9917 0.6453 0.6453 0.6230 0.6230 0.3302 0.3302 0.2373 0.2373 0.2314 0.2314 0.2280 0.1483 0.1483 0.1371 0.1235 0.1235 0.0639 0.0794 0.0794 0.0895 free energy = -0.333914719368E+02 energy without entropy= -0.330717087850E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 26) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.9495450E-03 (-0.6191240E-02) number of electron 63.9999997 magnetization augmentation part -0.4298100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4652 2.1754 1.8971 0.9653 0.9653 0.6375 0.6375 0.6343 0.6343 0.3366 0.3366 0.2372 0.2372 0.2585 0.2585 0.2134 0.2134 0.1482 0.1482 0.0639 0.0794 0.0794 0.1360 0.1236 0.1236 0.0895 free energy = -0.333905223918E+02 energy without entropy= -0.330453184830E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 27) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6861957E-02 (-0.3073977E-03) number of electron 63.9999997 magnetization augmentation part -0.4470007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4867 2.2638 1.7653 1.0534 1.0534 0.7051 0.7051 0.6614 0.6614 0.4870 0.4870 0.3291 0.3291 0.2372 0.2372 0.2361 0.2252 0.2252 0.1482 0.1482 0.1366 0.1235 0.1235 0.0639 0.0794 0.0794 0.0895 free energy = -0.333973843486E+02 energy without entropy= -0.330464371469E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 28) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.8060189E-03 (-0.2844990E-03) number of electron 63.9999996 magnetization augmentation part -0.4593645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5014 2.2921 1.8389 1.1701 1.1701 0.7250 0.7250 0.6752 0.6752 0.5519 0.5519 0.3958 0.2372 0.2372 0.3082 0.3023 0.2393 0.2249 0.2249 0.1482 0.1482 0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895 free energy = -0.333965783297E+02 energy without entropy= -0.330455209162E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 29) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.8488350E-03 (-0.1168105E-03) number of electron 63.9999996 magnetization augmentation part -0.4606075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5273 2.6647 2.0187 1.1786 0.9909 0.9909 0.7288 0.7288 0.6675 0.6675 0.5018 0.5018 0.4019 0.2372 0.2372 0.3054 0.2575 0.2428 0.2248 0.2248 0.1482 0.1482 0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895 free energy = -0.333974271647E+02 energy without entropy= -0.330470500072E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 30) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1449220E-03 (-0.1556281E-03) number of electron 63.9999997 magnetization augmentation part -0.4434886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5455 2.9215 2.1509 1.1667 1.1202 1.1202 0.7379 0.7379 0.6661 0.6661 0.5280 0.5280 0.4457 0.3153 0.3153 0.2372 0.2372 0.2412 0.2412 0.2253 0.2253 0.1482 0.1482 0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895 free energy = -0.333975720866E+02 energy without entropy= -0.330497697373E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 31) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) :-0.4635737E-03 (-0.1760369E-03) number of electron 63.9999997 magnetization augmentation part -0.4397626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5590 3.1072 2.1590 1.2876 1.2181 1.2181 0.7307 0.7307 0.6693 0.6693 0.5669 0.5669 0.4157 0.4157 0.2372 0.2372 0.3123 0.2954 0.2445 0.2445 0.2253 0.2253 0.1482 0.1482 0.1366 0.1235 0.1235 0.0794 0.0794 0.0639 0.0895 free energy = -0.333980356604E+02 energy without entropy= -0.330517618341E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 32) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) : 0.3211967E-03 (-0.1812352E-03) number of electron 63.9999996 magnetization augmentation part -0.4399423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5711 3.2778 2.1705 1.4603 1.2221 1.2221 0.7613 0.7613 0.6687 0.6687 0.5908 0.5908 0.4511 0.4511 0.3878 0.2372 0.2372 0.3109 0.3109 0.2252 0.2252 0.2400 0.2400 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235 0.1235 0.0895 free energy = -0.333977144637E+02 energy without entropy= -0.330541285743E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 33) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) : 0.2562425E-03 (-0.1014278E-03) number of electron 63.9999996 magnetization augmentation part -0.4467307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5822 3.1502 2.2065 1.9956 1.0881 1.0881 0.8071 0.7450 0.7450 0.6660 0.6660 0.5590 0.5590 0.4806 0.4806 0.3880 0.2372 0.2372 0.3037 0.3037 0.2252 0.2252 0.2408 0.2408 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235 0.1235 0.0895 free energy = -0.333974582212E+02 energy without entropy= -0.330511505119E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 34) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.3841734E-03 (-0.1317741E-03) number of electron 63.9999996 magnetization augmentation part -0.4556524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5892 3.2043 2.1598 2.1598 1.0989 1.0989 0.7528 0.7528 0.6637 0.6637 0.7422 0.6648 0.6648 0.5145 0.5145 0.3890 0.3890 0.2372 0.2372 0.3067 0.3067 0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235 0.1235 0.0895 free energy = -0.333978423947E+02 energy without entropy= -0.330478498440E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 35) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1703827E-03 (-0.5409820E-04) number of electron 63.9999996 magnetization augmentation part -0.4494012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6014 3.3323 2.1829 2.1829 1.1461 1.1461 0.6681 0.6681 0.7432 0.7432 0.7678 0.7678 0.7663 0.5125 0.5125 0.4812 0.4090 0.4090 0.2372 0.2372 0.3059 0.3059 0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235 0.1235 0.0895 free energy = -0.333976720119E+02 energy without entropy= -0.330502370830E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 36) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8543325E-04 (-0.1234001E-04) number of electron 63.9999996 magnetization augmentation part -0.4480856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6328 3.7562 2.5722 2.1246 1.2754 1.1608 1.1608 0.6678 0.6678 0.7127 0.7127 0.6583 0.6583 0.5616 0.5616 0.5607 0.5607 0.3830 0.3830 0.2372 0.2372 0.3059 0.3059 0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235 0.1235 0.0895 free energy = -0.333977574452E+02 energy without entropy= -0.330513973935E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 37) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) :-0.1533253E-04 (-0.2421664E-05) number of electron 63.9999996 magnetization augmentation part -0.4480983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 4.0581 2.5624 1.9111 1.9111 1.1286 1.1286 0.9004 0.7315 0.7315 0.6675 0.6675 0.7077 0.7077 0.5212 0.5212 0.5060 0.5060 0.3849 0.3849 0.2372 0.2372 0.3057 0.3057 0.2252 0.2252 0.2406 0.2406 0.1482 0.1482 0.0639 0.0794 0.0794 0.1366 0.1235 0.1235 0.0895 free energy = -0.333977727777E+02 energy without entropy= -0.330512853867E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 38) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) : 0.3941800E-06 (-0.6075212E-05) number of electron 63.9999996 magnetization augmentation part -0.4480983 magnetization free energy = -0.333977723835E+02 energy without entropy= -0.330505202695E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.9066 2 -73.9372 3 -73.9911 4 -96.2837 5 -95.6629 6 -95.9941 7 -95.8464 8 -96.2640 9 -95.6140 10 -78.9213 11 -40.5930 12 -40.6079 13 -40.9874 14 -40.9063 15 -40.0610 16 -40.3035 17 -40.5632 18 -40.8122 19 -40.7410 20 -40.2614 21 -40.9109 22 -41.0087 23 -48.5497 24 -40.6103 25 -41.1217 26 -40.4827 27 -40.9809 28 -40.5084 29 -40.6577 E-fermi : -4.8060 XC(G=0): -3.2221 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.1056 2.00000 2 -19.6838 2.00000 3 -16.2769 2.00000 4 -16.2616 2.00000 5 -12.5174 2.00000 6 -12.2227 2.00000 7 -11.6646 2.00000 8 -11.5811 2.00000 9 -11.4966 2.00000 10 -11.2379 2.00000 11 -7.7726 2.00000 12 -7.1426 2.00000 13 -6.9848 2.00000 14 -6.3552 2.00000 15 -6.1294 2.00000 16 -5.8578 2.00000 17 -5.5929 2.00000 18 -5.3499 2.00082 19 -5.2771 2.00432 20 -5.2495 2.00745 21 -5.2080 2.01548 22 -5.1890 2.02084 23 -5.0865 2.06336 24 -4.9756 2.00254 25 -4.9658 1.97944 26 -4.9348 1.87732 27 -4.9062 1.74117 28 -4.8979 1.69394 29 -4.8746 1.54463 30 -4.8623 1.45633 31 -4.8508 1.36900 32 -4.8229 1.14205 33 -4.7914 0.87688 34 -4.7774 0.76087 35 -4.7633 0.64744 36 -4.7520 0.56107 37 -4.7164 0.31952 38 -4.7000 0.22789 39 -4.6628 0.06940 40 -4.6323 -0.01114 41 -4.5745 -0.06941 42 -4.5174 -0.06018 43 -4.4460 -0.02885 44 -4.4315 -0.02361 45 -4.3629 -0.00750 46 -4.3545 -0.00638 47 -4.3046 -0.00224 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -20.1055 2.00000 2 -19.6837 2.00000 3 -16.2769 2.00000 4 -16.2616 2.00000 5 -12.5174 2.00000 6 -12.2226 2.00000 7 -11.6646 2.00000 8 -11.5811 2.00000 9 -11.4965 2.00000 10 -11.2379 2.00000 11 -7.7724 2.00000 12 -7.1426 2.00000 13 -6.9848 2.00000 14 -6.3576 2.00000 15 -6.1269 2.00000 16 -5.8582 2.00000 17 -5.6016 2.00000 18 -5.3485 2.00085 19 -5.2944 2.00299 20 -5.2568 2.00647 21 -5.2122 2.01446 22 -5.1549 2.03331 23 -5.0822 2.06490 24 -4.9804 2.01244 25 -4.9346 1.87657 26 -4.9254 1.83722 27 -4.9117 1.77062 28 -4.8837 1.60557 29 -4.8658 1.48146 30 -4.8505 1.36670 31 -4.8345 1.23854 32 -4.8255 1.16387 33 -4.8018 0.96406 34 -4.7823 0.80090 35 -4.7683 0.68736 36 -4.7373 0.45496 37 -4.7298 0.40373 38 -4.6940 0.19741 39 -4.6724 0.10344 40 -4.6620 0.06657 41 -4.6046 -0.05169 42 -4.5161 -0.05964 43 -4.4522 -0.03129 44 -4.4370 -0.02553 45 -4.3622 -0.00740 46 -4.3398 -0.00476 47 -4.3073 -0.00239 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -20.1055 2.00000 2 -19.6837 2.00000 3 -16.2769 2.00000 4 -16.2616 2.00000 5 -12.5174 2.00000 6 -12.2227 2.00000 7 -11.6646 2.00000 8 -11.5811 2.00000 9 -11.4965 2.00000 10 -11.2379 2.00000 11 -7.7722 2.00000 12 -7.1425 2.00000 13 -6.9846 2.00000 14 -6.3552 2.00000 15 -6.1314 2.00000 16 -5.8563 2.00000 17 -5.5927 2.00000 18 -5.3518 2.00078 19 -5.2606 2.00601 20 -5.2499 2.00739 21 -5.2078 2.01552 22 -5.1849 2.02214 23 -5.0948 2.06012 24 -5.0049 2.04909 25 -4.9556 1.95090 26 -4.9365 1.88415 27 -4.9055 1.73733 28 -4.8923 1.66025 29 -4.8798 1.57963 30 -4.8666 1.48721 31 -4.8530 1.38591 32 -4.8224 1.13834 33 -4.7941 0.89910 34 -4.7798 0.77991 35 -4.7566 0.59597 36 -4.7159 0.31676 37 -4.7118 0.29238 38 -4.6963 0.20899 39 -4.6649 0.07644 40 -4.6401 0.00546 41 -4.5774 -0.06862 42 -4.5255 -0.06335 43 -4.4499 -0.03039 44 -4.4306 -0.02328 45 -4.3623 -0.00741 46 -4.3557 -0.00653 47 -4.3099 -0.00253 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -20.1054 2.00000 2 -19.6836 2.00000 3 -16.2768 2.00000 4 -16.2616 2.00000 5 -12.5174 2.00000 6 -12.2226 2.00000 7 -11.6646 2.00000 8 -11.5811 2.00000 9 -11.4965 2.00000 10 -11.2379 2.00000 11 -7.7722 2.00000 12 -7.1424 2.00000 13 -6.9846 2.00000 14 -6.3576 2.00000 15 -6.1289 2.00000 16 -5.8567 2.00000 17 -5.6016 2.00000 18 -5.3507 2.00081 19 -5.2789 2.00416 20 -5.2569 2.00647 21 -5.2123 2.01444 22 -5.1559 2.03289 23 -5.0740 2.06743 24 -5.0144 2.05788 25 -4.9377 1.88919 26 -4.9160 1.79268 27 -4.8958 1.68178 28 -4.8836 1.60503 29 -4.8786 1.57165 30 -4.8517 1.37567 31 -4.8471 1.33970 32 -4.8207 1.12360 33 -4.7938 0.89681 34 -4.7788 0.77194 35 -4.7611 0.63017 36 -4.7385 0.46281 37 -4.7329 0.42437 38 -4.6945 0.20009 39 -4.6706 0.09688 40 -4.6479 0.02468 41 -4.6136 -0.04145 42 -4.5165 -0.05983 43 -4.4488 -0.02995 44 -4.4408 -0.02690 45 -4.3594 -0.00701 46 -4.3460 -0.00539 47 -4.3074 -0.00239 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.842 16.620 0.010 -0.016 0.007 0.024 -0.042 0.016 16.620 19.957 0.012 -0.020 0.008 0.030 -0.051 0.020 0.010 0.012 -7.197 0.023 -0.010 -9.949 0.038 -0.016 -0.016 -0.020 0.023 -7.223 0.014 0.038 -9.991 0.023 0.007 0.008 -0.010 0.014 -7.191 -0.016 0.023 -9.938 0.024 0.030 -9.949 0.038 -0.016 -13.096 0.061 -0.026 -0.042 -0.051 0.038 -9.991 0.023 0.061 -13.165 0.037 0.016 0.020 -0.016 0.023 -9.938 -0.026 0.037 -13.079 total augmentation occupancy for first ion, spin component: 1 6.197 -2.517 -0.658 1.144 -0.420 0.094 -0.162 0.061 -2.517 1.202 0.536 -0.947 0.336 -0.060 0.105 -0.040 -0.658 0.536 1.360 -0.437 0.167 -0.074 0.061 -0.029 1.144 -0.947 -0.437 1.853 -0.296 0.063 -0.150 0.038 -0.420 0.336 0.167 -0.296 1.215 -0.028 0.035 -0.059 0.094 -0.060 -0.074 0.063 -0.028 0.005 -0.007 0.003 -0.162 0.105 0.061 -0.150 0.035 -0.007 0.014 -0.004 0.061 -0.040 -0.029 0.038 -0.059 0.003 -0.004 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -273.01819 52.45086 -289.78510 -21.78013 -77.21274 -28.36267 Hartree 322.61589 618.12892 293.96999 -23.87126 -42.29778 -4.83935 E(xc) -196.40707 -196.14036 -196.35312 0.05712 -0.13124 -0.05635 Local -683.08812 -1302.92057 -615.56451 48.18170 108.62769 30.79159 n-local 163.98334 162.16765 154.71009 -0.46292 2.97052 -1.84672 augment -33.82771 -33.63301 -32.27538 -0.30307 -0.08926 0.81755 Kinetic 672.89278 671.45056 674.09961 0.87702 -0.78964 -2.13325 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.3797846 -23.0266817 -5.7291285 2.6984594 -8.9224616 -5.6291906 in kB -15.8584288 -17.0800127 -4.2495740 2.0015789 -6.6182249 -4.1754452 external PRESSURE = -12.3960051 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.159E+02 -.293E+02 0.519E+02 0.315E+02 0.535E+02 -.943E+02 -.749E+01 -.124E+02 0.230E+02 -.794E-03 0.132E-01 -.252E-02 0.170E+02 0.539E+01 -.208E+02 -.174E+02 -.405E+01 0.209E+02 0.696E+00 -.205E+01 -.140E+00 -.101E-02 0.176E-02 -.435E-02 -.182E+02 -.105E+02 0.805E+01 0.177E+02 0.109E+02 -.813E+01 0.945E+00 -.724E+00 0.231E-01 0.348E-02 -.308E-02 -.247E-02 -.261E+01 -.221E+01 -.191E+02 0.276E+01 0.188E+01 0.197E+02 -.439E+00 0.854E+00 -.100E+01 0.599E-02 -.217E-01 -.292E-02 -.931E+01 0.105E+02 0.773E+01 0.617E+01 -.121E+02 -.587E+01 0.316E+01 0.156E+01 -.187E+01 -.249E-02 -.296E-02 0.182E-02 -.181E+02 -.381E+01 -.137E+02 0.194E+02 0.524E+01 0.142E+02 -.207E+01 -.223E+01 -.724E+00 0.790E-03 -.238E-02 0.904E-03 -.196E+02 0.340E+01 -.259E+02 0.191E+02 -.358E+01 0.268E+02 0.383E+00 0.457E+00 -.133E+01 0.370E-03 0.327E-02 -.288E-02 0.263E+02 0.100E+01 0.446E+01 -.298E+02 -.288E+01 -.495E+01 0.498E+01 0.305E+01 0.629E+00 0.191E-02 0.596E-03 0.297E-03 0.270E+02 -.198E+02 0.164E+02 -.291E+02 0.216E+02 -.159E+02 0.280E+01 -.208E+01 -.716E+00 0.625E-03 0.777E-02 0.173E-02 -.843E+01 0.174E+02 0.191E+02 0.937E+01 -.175E+02 -.194E+02 -.131E+01 0.209E+00 0.384E+00 0.978E-03 -.449E-02 -.102E-02 -.633E+01 0.644E+01 0.110E+02 0.784E+01 -.860E+01 -.114E+02 -.172E+01 0.230E+01 0.473E+00 0.176E-03 0.196E-02 0.406E-03 -.313E+01 -.136E+01 0.249E+01 0.306E+01 0.133E+01 -.240E+01 0.871E-03 0.138E-01 -.480E-02 0.534E-04 0.902E-03 -.868E-03 -.172E+02 -.601E+01 0.146E+02 0.191E+02 0.719E+01 -.161E+02 -.200E+01 -.129E+01 0.157E+01 -.129E-03 -.136E-02 -.502E-04 0.769E+01 -.560E+00 -.107E+02 -.776E+01 0.168E+00 0.987E+01 -.284E-01 0.176E-01 -.181E+00 -.140E-02 0.336E-02 -.120E-02 -.128E+01 0.307E+00 -.228E+01 0.136E+01 -.121E+00 0.224E+01 0.116E-01 0.797E-01 0.254E-01 0.192E-02 0.340E-02 0.217E-02 -.825E+01 -.186E+01 0.349E+01 0.808E+01 0.196E+01 -.347E+01 -.680E-01 0.107E+00 0.143E-01 0.549E-03 0.133E-02 -.412E-03 -.518E+01 -.133E+01 -.366E+01 0.562E+01 0.139E+01 0.367E+01 0.326E-01 -.497E-01 0.381E-01 0.271E-02 -.457E-03 -.336E-04 0.245E+01 0.236E+01 -.390E+01 -.267E+01 -.212E+01 0.375E+01 -.269E-01 0.470E-01 -.131E-01 -.215E-02 0.140E-02 0.116E-03 0.661E+01 0.328E+00 0.325E+01 -.632E+01 -.233E+00 -.307E+01 0.360E-01 -.295E-01 0.865E-01 -.660E-03 -.303E-02 -.231E-03 0.283E+01 -.738E+01 -.375E+01 -.340E+01 0.662E+01 0.346E+01 -.257E+00 -.457E+00 -.152E+00 -.515E-03 -.199E-02 -.313E-03 -.149E+01 -.310E+01 0.107E+01 0.136E+01 0.281E+01 -.142E+01 0.137E-01 -.920E-01 -.595E-02 0.123E-02 -.207E-02 -.692E-04 0.208E+01 -.229E+01 0.809E+01 -.222E+01 0.199E+01 -.761E+01 -.195E-01 -.732E-01 0.126E+00 -.774E-03 -.108E-02 0.698E-03 0.248E+02 0.360E+02 -.627E+02 -.377E+02 -.553E+02 0.952E+02 0.496E+01 0.751E+01 -.127E+02 0.307E-02 0.895E-02 -.892E-02 0.777E+01 -.153E+01 -.536E+01 -.746E+01 0.137E+01 0.511E+01 0.470E-01 -.712E-01 -.217E-01 -.312E-02 -.415E-02 -.897E-03 0.108E+02 0.699E+01 0.223E+01 -.108E+02 -.627E+01 -.158E+01 -.215E-01 0.198E+00 0.445E-01 -.168E-02 0.558E-02 -.250E-02 -.194E+01 0.245E+01 -.158E+00 0.207E+01 -.247E+01 0.445E+00 -.252E-02 0.911E-01 0.425E-01 0.485E-03 0.611E-03 0.652E-03 -.401E+01 -.213E+00 -.320E+01 0.352E+01 0.267E+00 0.318E+01 -.694E-01 -.545E-02 0.124E-01 0.826E-03 0.974E-03 0.120E-02 0.448E+01 0.562E+00 0.812E+01 -.478E+01 -.753E-01 -.773E+01 -.377E-01 0.361E-01 0.101E+00 -.133E-03 0.558E-03 0.867E-03 -.134E+01 0.324E+01 0.570E+01 0.143E+01 -.295E+01 -.548E+01 -.129E-01 -.126E-01 0.125E-01 0.671E-03 -.140E-02 -.562E-03 ----------------------------------------------------------------------------------------------- -.254E+01 0.507E+01 -.764E+01 0.189E-13 0.226E-13 0.977E-14 0.252E+01 -.509E+01 0.767E+01 0.110E-01 0.545E-02 -.214E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.66424 11.41666 7.79594 8.126955 11.813833 -19.430859 14.83493 7.30001 9.71511 0.199998 -0.711352 -0.042960 7.05051 5.08691 5.32346 0.446048 -0.297231 -0.062056 1.37038 3.82429 9.62919 -0.284368 0.506754 -0.409214 3.88047 0.85414 5.74137 0.030131 -0.043464 -0.006187 6.87222 1.66359 10.12159 -0.789411 -0.804428 -0.237291 3.23571 0.09314 10.32987 -0.099091 0.278567 -0.435626 11.68638 0.70264 7.07341 1.414850 1.167883 0.143664 0.31013 8.95291 4.03763 0.716376 -0.312370 -0.179712 2.01788 5.53539 4.62080 -0.371648 0.045230 0.142532 1.22182 7.71577 3.75222 -0.201256 0.144686 0.055437 7.58091 7.89728 2.06796 -0.069880 -0.023797 0.088413 4.97527 1.54602 4.88280 -0.100348 -0.114853 0.148823 12.62755 10.99201 9.90028 -0.098279 -0.370320 -1.042117 1.71819 9.69707 0.55359 0.091662 0.269193 -0.013912 4.22907 8.87806 4.06293 -0.241743 0.205116 0.029603 4.18053 6.52691 8.85412 0.474940 0.013202 0.048511 10.03502 8.97823 10.04568 -0.247288 0.291126 -0.168251 14.66498 3.85365 6.15516 0.331340 0.063659 0.262487 12.80855 2.70917 7.92893 -0.829119 -1.210073 -0.438694 10.10805 3.94768 5.63635 -0.115136 -0.384474 -0.357702 11.74293 2.34295 4.04553 -0.163360 -0.374098 0.599074 0.41308 11.03793 8.43803 -7.920553 -11.760624 19.822655 12.17143 4.48822 9.58059 0.352358 -0.238845 -0.266888 12.97142 9.77228 7.79558 0.040593 0.932216 0.694015 7.65311 10.30273 8.83291 0.130224 0.068831 0.329159 6.95247 7.42097 8.81602 -0.565093 0.049591 -0.004414 12.97784 -0.18819 3.93079 -0.337853 0.523342 0.496499 8.52433 2.14048 3.60912 0.078949 0.272699 0.235010 ----------------------------------------------------------------------------------- total drift: -0.015252 -0.007978 0.005068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -33.3977723835 eV energy without entropy= -33.0505202695 energy(sigma->0) = -33.28202168 d Force =-0.1155701E+02[-0.192E+02,-0.387E+01] d Energy =-0.5312948E+01-0.624E+01 d Force = 0.2537392E+01[-0.400E+02, 0.450E+02] d Ewald = 0.1040882E+02-0.787E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.575E+02 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 140.1447 eigenvalue spectrum of G is744.4494453.6088133.3196 47.9071 7.4082 7.4082 5.2029 0.8027 0.4761 0.8641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1172328E+01 (-0.7628151E+02) number of electron 63.9999968 magnetization augmentation part -0.5325589 magnetization free energy = -0.345701004506E+02 energy without entropy= -0.343405023214E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4046228E+02 (-0.3315048E+02) number of electron 64.0000005 magnetization augmentation part -1.7719908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3397 0.3397 free energy = -0.750323843254E+02 energy without entropy= -0.750432832706E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) : 0.2653032E+02 (-0.2004030E+02) number of electron 63.9999961 magnetization augmentation part 0.4246834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3050 0.3050 0.3050 free energy = -0.485020615977E+02 energy without entropy= -0.483418471270E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.9516584E+01 (-0.6431835E+01) number of electron 63.9999985 magnetization augmentation part -0.0329821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2422 0.2868 0.2868 0.1530 free energy = -0.389854776519E+02 energy without entropy= -0.388969802572E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) : 0.4818227E+01 (-0.1198591E+01) number of electron 63.9999971 magnetization augmentation part -0.6582234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2914 0.4405 0.4405 0.1921 0.0923 free energy = -0.341672506100E+02 energy without entropy= -0.338388251255E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 6) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.5815268E+00 (-0.1066712E+01) number of electron 63.9999971 magnetization augmentation part -0.1387848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2676 0.4602 0.4602 0.2261 0.1040 0.0876 free energy = -0.335857238243E+02 energy without entropy= -0.334109906267E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 7) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.8771309E+00 (-0.3345671E+00) number of electron 63.9999980 magnetization augmentation part -0.7168835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2385 0.4481 0.4481 0.2249 0.1644 0.0942 0.0514 free energy = -0.327085929047E+02 energy without entropy= -0.324800847872E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 8) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.5246122E+00 (-0.6925621E+00) number of electron 63.9999975 magnetization augmentation part -0.6134726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2657 0.5085 0.5085 0.3811 0.2500 0.1012 0.0836 0.0273 free energy = -0.332332050651E+02 energy without entropy= -0.331412529468E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 9) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.4571557E+00 (-0.1982385E+00) number of electron 63.9999971 magnetization augmentation part -0.2279512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2563 0.5258 0.5258 0.3761 0.2106 0.2106 0.0868 0.0868 0.0280 free energy = -0.327760494103E+02 energy without entropy= -0.326027409072E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 10) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1721554E+00 (-0.7967020E-01) number of electron 63.9999975 magnetization augmentation part -0.4545038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2935 0.6433 0.6433 0.4046 0.4046 0.2244 0.1212 0.0892 0.0825 0.0278 free energy = -0.326038940235E+02 energy without entropy= -0.323280176393E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3529707E-01 (-0.5647487E-01) number of electron 63.9999978 magnetization augmentation part -0.6424982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3331 0.8562 0.8562 0.4577 0.4577 0.2016 0.2016 0.0965 0.0965 0.0787 0.0278 free energy = -0.325685969508E+02 energy without entropy= -0.322438314296E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6451940E-01 (-0.1517470E+00) number of electron 63.9999968 magnetization augmentation part -0.3459944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3675 1.0990 1.0990 0.4776 0.4776 0.2483 0.2483 0.1212 0.0858 0.0858 0.0718 0.0278 free energy = -0.326331163544E+02 energy without entropy= -0.323850600042E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 13) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.4395685E-01 (-0.5819585E-01) number of electron 63.9999972 magnetization augmentation part -0.3343220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3776 1.2110 1.2110 0.4638 0.4638 0.3287 0.2263 0.2263 0.1254 0.0868 0.0868 0.0734 0.0278 free energy = -0.325891595000E+02 energy without entropy= -0.322832018766E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8747328E-02 (-0.7465060E-01) number of electron 63.9999970 magnetization augmentation part -0.6742978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3876 1.3159 1.3159 0.4929 0.4929 0.3342 0.3342 0.2294 0.1390 0.0278 0.1108 0.0868 0.0868 0.0725 free energy = -0.325804121721E+02 energy without entropy= -0.321865345578E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.3341710E-01 (-0.4979195E-01) number of electron 63.9999972 magnetization augmentation part -0.7996715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3600 1.3155 1.3155 0.4929 0.4929 0.3335 0.3335 0.2295 0.1390 0.1109 0.0868 0.0868 0.0725 0.0278 0.0028 free energy = -0.325469950694E+02 energy without entropy= -0.321508607083E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 16) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.4914169E-01 (-0.5380293E-02) number of electron 63.9999974 magnetization augmentation part -0.7267501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4299 1.8972 1.2897 0.6217 0.6217 0.4475 0.4475 0.2154 0.2154 0.1532 0.1532 0.0278 0.1126 0.0867 0.0867 0.0725 free energy = -0.324978533778E+02 energy without entropy= -0.321139669841E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3244500E+00 (-0.1210678E+00) number of electron 63.9999966 magnetization augmentation part -0.7266244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4067 1.7932 1.3801 0.6210 0.6210 0.4563 0.4563 0.2128 0.2128 0.1612 0.1612 0.0278 0.1128 0.0867 0.0867 0.0725 0.0452 free energy = -0.328223033347E+02 energy without entropy= -0.324817448115E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 18) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.2111074E+00 (-0.6843962E-02) number of electron 63.9999967 magnetization augmentation part -0.6764828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4435 2.3506 1.1024 0.7592 0.7592 0.4599 0.4599 0.2955 0.2955 0.2024 0.2024 0.1325 0.1325 0.0278 0.1143 0.0867 0.0867 0.0725 free energy = -0.326111959615E+02 energy without entropy= -0.322793299773E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 19) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1673176E+00 (-0.5104114E-01) number of electron 63.9999967 magnetization augmentation part -0.8759168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4250 2.3343 1.1206 0.7737 0.7737 0.4650 0.4650 0.3013 0.3013 0.2036 0.2036 0.1354 0.1354 0.0278 0.1140 0.0867 0.0867 0.0725 0.0495 free energy = -0.327785135602E+02 energy without entropy= -0.324273532574E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 20) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) : 0.9120489E-01 (-0.1406545E-02) number of electron 63.9999968 magnetization augmentation part -0.8346045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4151 2.3211 1.1280 0.7901 0.7901 0.4625 0.4625 0.3020 0.3020 0.1958 0.1958 0.1442 0.1442 0.1305 0.1305 0.0278 0.1145 0.0867 0.0867 0.0725 free energy = -0.326873086712E+02 energy without entropy= -0.323350179580E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 21) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8195319E-01 (-0.2526563E-02) number of electron 63.9999968 magnetization augmentation part -0.8136580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4424 2.3885 1.0796 0.8992 0.8992 0.5508 0.5508 0.4046 0.4046 0.2513 0.2513 0.2334 0.1818 0.0278 0.1263 0.1263 0.0725 0.0867 0.0867 0.1132 0.1132 free energy = -0.326053554772E+02 energy without entropy= -0.322392028581E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 22) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5843712E-01 (-0.2975335E-02) number of electron 63.9999969 magnetization augmentation part -0.8015313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4755 2.5146 1.2226 1.2226 1.0048 0.5745 0.5745 0.4899 0.4899 0.2752 0.2752 0.2162 0.2162 0.0278 0.0725 0.0867 0.0867 0.1198 0.1198 0.1147 0.1408 0.1408 free energy = -0.325469183550E+02 energy without entropy= -0.321678670267E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 23) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7992582E-01 (-0.1258233E-01) number of electron 63.9999972 magnetization augmentation part -0.6356151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4840 2.5388 1.3511 1.3511 0.9744 0.5722 0.5722 0.5201 0.5201 0.3330 0.3330 0.2218 0.2218 0.2225 0.0278 0.1548 0.0725 0.0867 0.0867 0.1212 0.1212 0.1148 0.1291 free energy = -0.324669925337E+02 energy without entropy= -0.321013756004E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 24) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1445507E-01 (-0.3198434E-02) number of electron 63.9999974 magnetization augmentation part -0.5788955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4781 2.5322 1.3446 1.3446 0.9959 0.5990 0.5990 0.4775 0.4775 0.3819 0.3819 0.2551 0.2551 0.2204 0.2204 0.0278 0.0725 0.0867 0.0867 0.1483 0.1209 0.1209 0.1147 0.1317 free energy = -0.324814476026E+02 energy without entropy= -0.321203181491E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 25) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.1816611E-01 (-0.7016127E-03) number of electron 63.9999973 magnetization augmentation part -0.6039004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4830 2.5197 1.3969 1.3969 1.0056 0.6351 0.6351 0.5167 0.5167 0.4278 0.4278 0.2753 0.2753 0.2200 0.2200 0.2096 0.0278 0.1535 0.0725 0.0867 0.0867 0.1211 0.1211 0.1148 0.1298 free energy = -0.324996137078E+02 energy without entropy= -0.321322767816E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 26) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.1316613E-02 (-0.1370015E-03) number of electron 63.9999973 magnetization augmentation part -0.6119496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5016 2.5114 1.4904 1.4904 0.9967 0.7350 0.7350 0.5585 0.5585 0.4604 0.4604 0.3360 0.3360 0.2716 0.2433 0.2220 0.2220 0.0278 0.0725 0.0867 0.0867 0.1511 0.1210 0.1210 0.1147 0.1304 free energy = -0.325009303211E+02 energy without entropy= -0.321327965991E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 27) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3698122E-02 (-0.2235101E-03) number of electron 63.9999973 magnetization augmentation part -0.6176712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5368 2.5517 1.7570 1.7570 0.9444 0.9444 0.9255 0.5657 0.5657 0.5325 0.5325 0.3742 0.3742 0.2743 0.2743 0.2213 0.2213 0.2291 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304 free energy = -0.324972321988E+02 energy without entropy= -0.321272609375E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 28) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3288494E-02 (-0.4884086E-03) number of electron 63.9999974 magnetization augmentation part -0.5821269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5547 2.5756 2.0450 2.0450 0.9660 0.9660 0.9047 0.5669 0.5669 0.5180 0.5180 0.4157 0.4157 0.3231 0.3231 0.2213 0.2213 0.2362 0.2362 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304 free energy = -0.324939437045E+02 energy without entropy= -0.321316688186E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 29) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2153342E-02 (-0.1053526E-03) number of electron 63.9999974 magnetization augmentation part -0.5795893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5611 2.5887 2.1687 2.1687 1.0023 1.0023 0.8846 0.5713 0.5713 0.5304 0.5304 0.4688 0.4688 0.3293 0.3293 0.2565 0.2565 0.2215 0.2215 0.2277 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304 free energy = -0.324960970464E+02 energy without entropy= -0.321328856596E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 30) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4015725E-03 (-0.4782733E-04) number of electron 63.9999974 magnetization augmentation part -0.5740329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5822 2.5981 2.3387 2.3387 1.1021 1.1021 0.8694 0.6453 0.6453 0.5565 0.5565 0.4720 0.4720 0.3786 0.3786 0.3035 0.3035 0.2214 0.2214 0.2340 0.2340 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304 free energy = -0.324964986188E+02 energy without entropy= -0.321345688660E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 31) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.1671914E-03 (-0.5585964E-04) number of electron 63.9999974 magnetization augmentation part -0.5674828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6167 2.6610 2.6610 2.5936 1.2481 1.2481 0.8650 0.7453 0.7453 0.5598 0.5598 0.5020 0.5020 0.4373 0.4373 0.3267 0.3267 0.2214 0.2214 0.2562 0.2348 0.2348 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1304 0.1147 free energy = -0.324963314274E+02 energy without entropy= -0.321347929672E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 32) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.3816367E-03 (-0.1496967E-04) number of electron 63.9999974 magnetization augmentation part -0.5703333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 2.8106 2.8106 2.6133 1.3319 1.3319 0.8562 0.7973 0.7973 0.5611 0.5611 0.5264 0.5264 0.4527 0.4527 0.3467 0.3467 0.2947 0.2214 0.2214 0.2569 0.2328 0.2328 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1304 0.1147 free energy = -0.324967130641E+02 energy without entropy= -0.321343413023E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 33) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3290065E-03 (-0.3503235E-04) number of electron 63.9999974 magnetization augmentation part -0.5607471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 2.8732 2.8732 2.6052 1.4224 1.4224 0.8691 0.8352 0.8352 0.5621 0.5621 0.5502 0.5502 0.4665 0.4665 0.3838 0.3838 0.3094 0.3094 0.2214 0.2214 0.2440 0.2334 0.2334 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304 free energy = -0.324963840576E+02 energy without entropy= -0.321359231645E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 34) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1266700E-03 (-0.1494578E-04) number of electron 63.9999974 magnetization augmentation part -0.5591791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6487 3.0736 3.0736 2.6115 1.4679 1.4679 0.9152 0.8660 0.8660 0.5621 0.5621 0.5727 0.5727 0.4953 0.4953 0.4072 0.4072 0.3208 0.3208 0.2901 0.2214 0.2214 0.2406 0.2323 0.2323 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304 free energy = -0.324965107276E+02 energy without entropy= -0.321365621339E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 35) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1242190E-03 (-0.7808785E-05) number of electron 63.9999974 magnetization augmentation part -0.5602725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6546 3.0552 3.0552 2.6187 1.5507 1.5507 0.9228 0.9228 0.9351 0.6404 0.6404 0.5611 0.5611 0.5237 0.5237 0.4421 0.4421 0.3425 0.3425 0.2792 0.2792 0.2214 0.2214 0.2399 0.2354 0.2354 0.0278 0.0725 0.0867 0.0867 0.1513 0.1210 0.1210 0.1147 0.1304 free energy = -0.324966349465E+02 energy without entropy= -0.321365345437E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 36) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) : 0.6571761E-04 (-0.5206033E-05) number of electron 63.9999974 magnetization augmentation part -0.5572883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6426 2.7132 2.6147 2.6147 2.0919 1.2194 1.2194 0.8687 0.8687 0.8053 0.5615 0.5615 0.5357 0.5357 0.5439 0.5439 0.4268 0.4268 0.3553 0.3553 0.0278 0.2965 0.2214 0.2214 0.2678 0.2387 0.2345 0.2345 0.0725 0.0867 0.0867 0.1210 0.1210 0.1513 0.1147 0.1304 free energy = -0.324965692289E+02 energy without entropy= -0.321371149840E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 37) --------------------------------------- eigenvalue-minimisations : 296 total energy-change (2. order) :-0.2229293E-04 (-0.2360708E-05) number of electron 63.9999974 magnetization augmentation part -0.5555484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6489 2.7930 2.7930 2.6752 1.8287 1.2877 1.2877 0.8808 0.8808 0.8779 0.6475 0.6475 0.5613 0.5613 0.5060 0.5060 0.4626 0.4626 0.3667 0.3667 0.3244 0.0278 0.2893 0.2893 0.2214 0.2214 0.2402 0.2339 0.2339 0.0725 0.0867 0.0867 0.1210 0.1210 0.1513 0.1147 0.1304 free energy = -0.324965915219E+02 energy without entropy= -0.321376036678E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 38) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1369434E-04 (-0.1849461E-05) number of electron 63.9999974 magnetization augmentation part -0.5555493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6631 2.9523 2.9523 2.7378 1.6049 1.6049 1.1001 1.1001 1.1088 0.7643 0.7643 0.5613 0.5613 0.5621 0.5621 0.5250 0.5250 0.4169 0.4169 0.3788 0.3788 0.3293 0.0278 0.2814 0.2814 0.2214 0.2214 0.2394 0.2342 0.2342 0.0725 0.0867 0.0867 0.1210 0.1210 0.1513 0.1147 0.1304 free energy = -0.324966052162E+02 energy without entropy= -0.321375293984E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 39) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) : 0.5971006E-06 (-0.9155795E-06) number of electron 63.9999974 magnetization augmentation part -0.5555493 magnetization free energy = -0.324966046191E+02 energy without entropy= -0.321374383244E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7190 2 -73.9022 3 -73.9527 4 -96.2294 5 -95.6147 6 -95.9924 7 -95.9503 8 -96.2791 9 -95.6270 10 -78.8768 11 -40.6467 12 -40.5663 13 -41.2655 14 -40.9586 15 -40.0233 16 -40.3048 17 -40.3557 18 -40.7532 19 -40.7131 20 -40.2805 21 -40.8655 22 -40.9584 23 -40.6592 24 -40.5441 25 -41.1880 26 -40.6136 27 -40.9633 28 -40.4319 29 -40.5862 E-fermi : -4.7740 XC(G=0): -3.2482 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6422 2.00000 2 -16.3602 2.00000 3 -16.2431 2.00000 4 -16.2297 2.00000 5 -12.6832 2.00000 6 -12.2630 2.00000 7 -11.6225 2.00000 8 -11.5687 2.00000 9 -11.4900 2.00000 10 -11.3418 2.00000 11 -7.2830 2.00000 12 -7.0107 2.00000 13 -6.8984 2.00000 14 -6.2646 2.00000 15 -6.0309 2.00000 16 -5.7311 2.00000 17 -5.6741 2.00000 18 -5.2852 2.00180 19 -5.2491 2.00397 20 -5.1424 2.02573 21 -5.1258 2.03213 22 -5.0839 2.05079 23 -5.0231 2.07078 24 -4.9577 2.02891 25 -4.9158 1.92586 26 -4.8914 1.82813 27 -4.8670 1.70066 28 -4.8573 1.64143 29 -4.8400 1.52598 30 -4.8336 1.48016 31 -4.8109 1.30610 32 -4.7878 1.11635 33 -4.7626 0.90350 34 -4.7469 0.77335 35 -4.7313 0.64740 36 -4.7168 0.53717 37 -4.6936 0.37663 38 -4.6756 0.26890 39 -4.6492 0.13915 40 -4.6281 0.06038 41 -4.5670 -0.05677 42 -4.5279 -0.07090 43 -4.4721 -0.05443 44 -4.4155 -0.02943 45 -4.3679 -0.01447 46 -4.3332 -0.00783 47 -4.2849 -0.00294 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6421 2.00000 2 -16.3601 2.00000 3 -16.2431 2.00000 4 -16.2297 2.00000 5 -12.6832 2.00000 6 -12.2630 2.00000 7 -11.6226 2.00000 8 -11.5687 2.00000 9 -11.4900 2.00000 10 -11.3418 2.00000 11 -7.2830 2.00000 12 -7.0107 2.00000 13 -6.8982 2.00000 14 -6.2682 2.00000 15 -6.0273 2.00000 16 -5.7312 2.00000 17 -5.6798 2.00000 18 -5.2980 2.00133 19 -5.2572 2.00334 20 -5.1430 2.02552 21 -5.1123 2.03785 22 -5.0579 2.06208 23 -5.0371 2.06868 24 -4.9522 2.01958 25 -4.8927 1.83430 26 -4.8820 1.78246 27 -4.8722 1.73029 28 -4.8465 1.57098 29 -4.8315 1.46521 30 -4.8114 1.31039 31 -4.8011 1.22729 32 -4.7892 1.12806 33 -4.7649 0.92278 34 -4.7444 0.75279 35 -4.7409 0.72410 36 -4.7043 0.44763 37 -4.6948 0.38468 38 -4.6832 0.31269 39 -4.6709 0.24302 40 -4.6410 0.10604 41 -4.5931 -0.02433 42 -4.5352 -0.07061 43 -4.4689 -0.05302 44 -4.4307 -0.03565 45 -4.3693 -0.01480 46 -4.3214 -0.00624 47 -4.2876 -0.00312 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6421 2.00000 2 -16.3601 2.00000 3 -16.2431 2.00000 4 -16.2297 2.00000 5 -12.6832 2.00000 6 -12.2630 2.00000 7 -11.6226 2.00000 8 -11.5687 2.00000 9 -11.4900 2.00000 10 -11.3418 2.00000 11 -7.2830 2.00000 12 -7.0108 2.00000 13 -6.8977 2.00000 14 -6.2649 2.00000 15 -6.0312 2.00000 16 -5.7311 2.00000 17 -5.6740 2.00000 18 -5.2775 2.00214 19 -5.2548 2.00351 20 -5.1388 2.02704 21 -5.1155 2.03646 22 -5.0859 2.04989 23 -5.0278 2.07035 24 -4.9758 2.05211 25 -4.9125 1.91461 26 -4.8893 1.81816 27 -4.8720 1.72933 28 -4.8562 1.63464 29 -4.8408 1.53216 30 -4.8337 1.48147 31 -4.8187 1.36794 32 -4.7889 1.12547 33 -4.7590 0.87338 34 -4.7447 0.75463 35 -4.7269 0.61344 36 -4.6908 0.35879 37 -4.6810 0.29920 38 -4.6707 0.24192 39 -4.6535 0.15788 40 -4.6339 0.07980 41 -4.5653 -0.05814 42 -4.5478 -0.06786 43 -4.4769 -0.05659 44 -4.4126 -0.02832 45 -4.3657 -0.01394 46 -4.3360 -0.00825 47 -4.2871 -0.00309 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6420 2.00000 2 -16.3601 2.00000 3 -16.2430 2.00000 4 -16.2297 2.00000 5 -12.6832 2.00000 6 -12.2630 2.00000 7 -11.6226 2.00000 8 -11.5687 2.00000 9 -11.4900 2.00000 10 -11.3418 2.00000 11 -7.2831 2.00000 12 -7.0108 2.00000 13 -6.8975 2.00000 14 -6.2684 2.00000 15 -6.0277 2.00000 16 -5.7312 2.00000 17 -5.6797 2.00000 18 -5.2912 2.00157 19 -5.2629 2.00296 20 -5.1315 2.02985 21 -5.1078 2.03984 22 -5.0645 2.05940 23 -5.0376 2.06856 24 -4.9706 2.04656 25 -4.8888 1.81581 26 -4.8814 1.77954 27 -4.8652 1.68992 28 -4.8454 1.56397 29 -4.8411 1.53423 30 -4.8167 1.35241 31 -4.8064 1.27032 32 -4.7816 1.06435 33 -4.7537 0.82955 34 -4.7449 0.75663 35 -4.7315 0.64920 36 -4.7064 0.46274 37 -4.6977 0.40329 38 -4.6859 0.32854 39 -4.6611 0.19324 40 -4.6360 0.08717 41 -4.6072 0.00348 42 -4.5358 -0.07055 43 -4.4701 -0.05356 44 -4.4282 -0.03459 45 -4.3655 -0.01390 46 -4.3310 -0.00752 47 -4.2851 -0.00295 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.907 16.700 -0.000 0.001 -0.000 0.001 -0.002 0.000 16.700 20.056 -0.000 0.001 0.000 0.001 -0.002 0.001 -0.000 -0.000 -7.331 -0.000 0.005 -10.165 -0.001 0.007 0.001 0.001 -0.000 -7.343 -0.006 -0.001 -10.182 -0.009 -0.000 0.000 0.005 -0.006 -7.329 0.007 -0.009 -10.160 0.001 0.001 -10.165 -0.001 0.007 -13.445 -0.001 0.011 -0.002 -0.002 -0.001 -10.182 -0.009 -0.001 -13.470 -0.014 0.000 0.001 0.007 -0.009 -10.160 0.011 -0.014 -13.438 total augmentation occupancy for first ion, spin component: 1 2.767 -0.419 -0.097 0.228 -0.020 0.014 -0.031 0.005 -0.419 0.146 0.125 -0.296 0.031 -0.013 0.030 -0.005 -0.097 0.125 1.129 -0.082 0.071 -0.031 0.036 -0.013 0.228 -0.296 -0.082 1.158 -0.090 0.036 -0.094 0.014 -0.020 0.031 0.071 -0.090 1.138 -0.013 0.014 -0.023 0.014 -0.013 -0.031 0.036 -0.013 0.002 -0.004 0.001 -0.031 0.030 0.036 -0.094 0.014 -0.004 0.009 -0.002 0.005 -0.005 -0.013 0.014 -0.023 0.001 -0.002 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -281.79383 36.71602 -315.22609 -30.28482 -54.94721 -18.26871 Hartree 305.50793 602.08021 284.29427 -23.26369 -41.30990 -8.55976 E(xc) -194.08818 -193.78401 -193.97263 0.06932 -0.15169 0.02528 Local -656.14252 -1274.33746 -590.92647 52.31792 94.50293 31.58970 n-local 168.97239 167.99352 164.38940 -0.02034 0.52399 -3.67683 augment -34.02325 -33.91738 -32.85403 -0.18279 -0.04067 0.87262 Kinetic 665.31881 661.09910 655.34336 0.69716 3.15237 -2.29080 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7793672 -28.6807168 -23.4829071 -0.6672356 1.7298235 -0.3084979 in kB -15.4130700 -21.2738862 -17.4184173 -0.4949212 1.2830945 -0.2288279 external PRESSURE = -18.0351245 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.381E+01 -.420E+01 0.158E+02 -.268E+01 0.785E+01 -.241E+02 -.145E+01 -.520E+01 0.124E+02 0.378E-03 -.225E-02 0.151E-02 0.168E+02 0.566E+01 -.200E+02 -.172E+02 -.431E+01 0.201E+02 0.532E+00 -.205E+01 -.103E+00 0.419E-02 0.437E-02 -.434E-02 -.190E+02 -.101E+02 0.775E+01 0.185E+02 0.105E+02 -.789E+01 0.910E+00 -.678E+00 0.101E+00 -.421E-02 0.669E-03 0.975E-03 -.307E+01 -.186E+01 -.195E+02 0.312E+01 0.134E+01 0.202E+02 -.246E+00 0.109E+01 -.121E+01 -.112E-02 -.876E-03 -.347E-02 -.105E+02 0.107E+02 0.631E+01 0.788E+01 -.122E+02 -.440E+01 0.210E+01 0.111E+01 -.145E+01 -.892E-02 -.236E-02 0.314E-02 -.141E+02 -.307E+01 -.140E+02 0.149E+02 0.401E+01 0.144E+02 -.121E+01 -.143E+01 -.670E+00 -.214E-02 -.232E-03 -.951E-03 -.213E+02 0.240E+01 -.280E+02 0.220E+02 -.191E+01 0.285E+02 -.134E+01 -.500E+00 -.964E+00 -.815E-02 -.249E-02 -.698E-02 0.257E+02 0.798E+00 0.337E+01 -.292E+02 -.210E+01 -.413E+01 0.494E+01 0.217E+01 0.101E+01 0.804E-02 -.184E-02 -.329E-03 0.282E+02 -.181E+02 0.163E+02 -.303E+02 0.198E+02 -.158E+02 0.271E+01 -.187E+01 -.601E+00 0.254E-02 -.136E-05 0.556E-02 -.834E+01 0.168E+02 0.192E+02 0.927E+01 -.170E+02 -.195E+02 -.128E+01 0.244E+00 0.331E+00 -.304E-02 0.225E-02 0.264E-02 -.682E+01 0.651E+01 0.109E+02 0.850E+01 -.872E+01 -.114E+02 -.181E+01 0.228E+01 0.502E+00 0.398E-03 -.119E-02 0.146E-02 -.308E+01 -.138E+01 0.253E+01 0.301E+01 0.135E+01 -.243E+01 0.585E-03 0.144E-01 -.548E-02 -.355E-03 0.341E-05 0.269E-03 -.179E+02 -.633E+01 0.153E+02 0.205E+02 0.801E+01 -.174E+02 -.219E+01 -.141E+01 0.177E+01 -.138E-02 -.334E-04 0.336E-03 0.722E+01 -.824E+00 -.107E+02 -.736E+01 0.443E+00 0.978E+01 -.481E-01 0.146E-01 -.200E+00 0.224E-02 0.664E-04 -.120E-02 -.142E+01 0.620E+00 -.283E+01 0.154E+01 -.302E+00 0.260E+01 0.191E-01 0.107E+00 -.113E-01 -.468E-03 -.956E-04 -.474E-03 -.820E+01 -.194E+01 0.357E+01 0.805E+01 0.202E+01 -.356E+01 -.615E-01 0.106E+00 0.121E-01 -.170E-02 -.225E-03 0.912E-03 -.600E+01 -.161E+01 -.369E+01 0.606E+01 0.148E+01 0.373E+01 -.162E-01 -.737E-01 0.441E-01 -.143E-02 0.507E-03 -.690E-03 0.252E+01 0.213E+01 -.398E+01 -.269E+01 -.196E+01 0.387E+01 -.164E-01 0.447E-01 -.801E-02 0.925E-03 0.630E-04 -.356E-03 0.655E+01 -.175E+00 0.340E+01 -.634E+01 0.209E+00 -.315E+01 0.282E-01 -.313E-01 0.968E-01 0.138E-02 -.152E-03 -.103E-03 0.335E+01 -.674E+01 -.319E+01 -.388E+01 0.597E+01 0.288E+01 -.214E+00 -.377E+00 -.100E+00 0.180E-02 -.111E-02 -.511E-03 -.148E+01 -.291E+01 0.100E+01 0.133E+01 0.267E+01 -.135E+01 0.621E-02 -.815E-01 -.519E-02 0.754E-03 0.918E-04 0.171E-03 0.205E+01 -.208E+01 0.742E+01 -.223E+01 0.182E+01 -.703E+01 -.245E-01 -.610E-01 0.958E-01 0.121E-02 -.181E-03 0.493E-03 0.722E+01 0.105E+02 -.242E+02 -.674E+01 -.938E+01 0.217E+02 0.306E+00 0.509E+00 -.911E+00 0.174E-02 0.246E-02 -.646E-02 0.758E+01 -.732E+00 -.490E+01 -.730E+01 0.681E+00 0.473E+01 0.384E-01 -.502E-01 -.570E-02 0.120E-02 0.168E-03 -.406E-03 0.949E+01 0.671E+01 0.208E+01 -.954E+01 -.590E+01 -.138E+01 -.718E-01 0.220E+00 0.508E-01 0.304E-02 0.868E-03 -.474E-03 -.166E+01 0.121E+01 -.487E+00 0.172E+01 -.163E+01 0.701E+00 -.679E-02 0.311E-01 0.296E-01 -.515E-03 -.228E-03 -.645E-03 -.292E+01 0.861E+00 -.305E+01 0.278E+01 -.381E+00 0.302E+01 -.201E-01 0.586E-01 0.984E-02 -.873E-03 -.361E-04 -.438E-03 0.502E+01 -.358E-01 0.776E+01 -.529E+01 0.447E+00 -.744E+01 -.252E-01 0.164E-01 0.804E-01 0.139E-02 -.327E-03 0.112E-02 -.134E+01 0.305E+01 0.548E+01 0.145E+01 -.280E+01 -.529E+01 -.132E-01 -.190E-01 0.964E-02 0.332E-04 -.910E-04 0.343E-03 ----------------------------------------------------------------------------------------------- -.153E+01 0.581E+01 -.103E+02 0.333E-13 0.178E-13 0.160E-13 0.154E+01 -.581E+01 0.103E+02 -.305E-02 -.222E-02 -.890E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.77456 11.59515 7.42447 -0.315259 -1.549471 4.040435 14.80375 7.34832 9.72331 0.147359 -0.697008 -0.044557 7.01122 5.10973 5.33078 0.426309 -0.265547 -0.033982 1.34770 3.85564 9.63741 -0.197896 0.567846 -0.464193 3.91399 0.87816 5.72275 -0.532748 -0.415003 0.468367 7.04993 1.76994 10.13629 -0.412116 -0.494001 -0.215728 2.97976 -0.04562 10.25202 -0.613555 -0.021854 -0.451464 11.58050 0.57302 7.13802 1.524907 0.864924 0.246498 0.27005 8.94058 4.05164 0.603500 -0.196675 -0.070907 2.05240 5.54021 4.60231 -0.350858 0.071050 0.128135 1.21514 7.74223 3.75438 -0.126113 0.066523 0.022578 7.58615 7.89997 2.06065 -0.074055 -0.020649 0.088816 4.95805 1.53979 4.87671 0.466134 0.268143 -0.350044 12.68875 10.96158 9.87638 -0.186959 -0.365830 -1.151209 1.72412 9.69541 0.53416 0.139329 0.424695 -0.235307 4.25318 8.86219 4.06202 -0.210643 0.191536 0.029082 4.07061 6.49094 8.85441 0.035492 -0.203834 0.084582 10.04001 8.92871 10.06165 -0.186275 0.217911 -0.127319 14.64342 3.84550 6.17228 0.241034 0.003054 0.344055 12.87933 2.69503 7.87056 -0.735940 -1.150396 -0.403559 10.12500 3.98488 5.67329 -0.137990 -0.325297 -0.350725 11.75181 2.39100 3.96901 -0.198261 -0.322110 0.492521 0.42744 10.87737 8.92218 0.788983 1.614253 -3.448987 12.13664 4.60506 9.68240 0.321023 -0.100981 -0.176026 12.94453 9.78662 7.82968 -0.116201 1.037578 0.746629 7.60003 10.18259 8.79900 0.057419 -0.397202 0.243104 7.10760 7.55669 8.81763 -0.164649 0.538643 -0.017503 13.02286 -0.24034 3.85385 -0.289866 0.427505 0.407097 8.52084 2.11855 3.58773 0.097895 0.232195 0.199610 ----------------------------------------------------------------------------------- total drift: 0.008188 -0.003736 -0.001858 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -32.4966046191 eV energy without entropy= -32.1374383244 energy(sigma->0) = -32.37688252 d Force = 0.8251154E+01[-0.411E+01, 0.206E+02] d Energy =-0.9011678E+00 0.915E+01 d Force = 0.6430210E+02[ 0.227E+02, 0.106E+03] d Ewald = 0.4995148E+02 0.144E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.236E+01 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 141.3570 eigenvalue spectrum of G is712.7942182.4235 77.1135 10.7705 0.5285 1.2736 4.5952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1554973E+01 (-0.2210134E+02) number of electron 63.9999989 magnetization augmentation part -0.6834889 magnetization free energy = -0.309416323576E+02 energy without entropy= -0.306174132901E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1152628E+02 (-0.7872072E+01) number of electron 63.9999992 magnetization augmentation part -0.1320154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2688 0.2688 free energy = -0.424679164343E+02 energy without entropy= -0.423462827540E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1515330E+01 (-0.5228807E+01) number of electron 63.9999987 magnetization augmentation part -1.0274581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1811 0.2776 0.0847 free energy = -0.439832463498E+02 energy without entropy= -0.439108350224E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 4) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) : 0.7966509E+01 (-0.4683658E+00) number of electron 64.0000037 magnetization augmentation part -0.0088561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1446 0.2641 0.0849 0.0849 free energy = -0.360167371123E+02 energy without entropy= -0.358345659639E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3659589E+01 (-0.1939692E+00) number of electron 64.0000009 magnetization augmentation part -0.3704351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1402 0.1791 0.1791 0.1013 0.1013 free energy = -0.323571478666E+02 energy without entropy= -0.320622995792E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 6) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.4797947E+00 (-0.9340069E-01) number of electron 64.0000007 magnetization augmentation part -0.5103103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1500 0.2077 0.2077 0.1607 0.0869 0.0869 free energy = -0.318773532042E+02 energy without entropy= -0.315547139069E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6458121E-01 (-0.1231002E+00) number of electron 63.9999994 magnetization augmentation part -0.2772311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1802 0.3395 0.3395 0.1796 0.0957 0.0957 0.0310 free energy = -0.319419344107E+02 energy without entropy= -0.317148034707E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 8) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.2700193E+00 (-0.2915824E+00) number of electron 63.9999996 magnetization augmentation part -0.5250020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1861 0.4008 0.4008 0.1562 0.1562 0.0801 0.0801 0.0285 free energy = -0.316719151574E+02 energy without entropy= -0.314848576270E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 9) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1145277E+00 (-0.2078765E+00) number of electron 63.9999991 magnetization augmentation part -0.5457756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1909 0.4575 0.2996 0.2996 0.1378 0.1378 0.0834 0.0834 0.0283 free energy = -0.315573874470E+02 energy without entropy= -0.312859497347E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 10) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1302555E+00 (-0.7655805E-01) number of electron 63.9999995 magnetization augmentation part -0.5978961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1906 0.4801 0.3153 0.3153 0.1589 0.1589 0.0882 0.0882 0.0820 0.0283 free energy = -0.314271319302E+02 energy without entropy= -0.311057826403E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1250380E-01 (-0.3077261E-01) number of electron 63.9999995 magnetization augmentation part -0.5021124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1866 0.3397 0.3397 0.3264 0.3264 0.1243 0.1243 0.0864 0.0864 0.0842 0.0283 free energy = -0.314396357285E+02 energy without entropy= -0.311177412793E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) : 0.9443767E-02 (-0.5045876E-02) number of electron 63.9999997 magnetization augmentation part -0.5001861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2404 0.6386 0.6386 0.2919 0.2919 0.2324 0.1370 0.1370 0.0855 0.0855 0.0777 0.0283 free energy = -0.314301919613E+02 energy without entropy= -0.311058868962E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1823834E-01 (-0.7806142E-02) number of electron 63.9999996 magnetization augmentation part -0.5596817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3027 1.0314 1.0314 0.2967 0.2967 0.2968 0.1383 0.1383 0.1245 0.0860 0.0860 0.0780 0.0283 free energy = -0.314484303016E+02 energy without entropy= -0.311052853146E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 14) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3866421E-01 (-0.6896120E-02) number of electron 63.9999992 magnetization augmentation part -0.5654238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3377 1.2774 1.2774 0.3004 0.3004 0.3368 0.2311 0.1363 0.1363 0.1160 0.0859 0.0859 0.0779 0.0283 free energy = -0.314097660914E+02 energy without entropy= -0.310624435033E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4848948E-02 (-0.1076198E-01) number of electron 63.9999996 magnetization augmentation part -0.5637597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3364 1.3433 1.3433 0.3014 0.3014 0.2841 0.2841 0.1811 0.1369 0.1369 0.1200 0.0859 0.0859 0.0778 0.0283 free energy = -0.314049171432E+02 energy without entropy= -0.310684049072E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1560706E-01 (-0.5243192E-02) number of electron 63.9999997 magnetization augmentation part -0.5688096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3401 1.3772 1.3772 0.3645 0.3645 0.2975 0.2975 0.2311 0.1352 0.1352 0.0283 0.1363 0.0859 0.0859 0.0778 0.1081 free energy = -0.314205242034E+02 energy without entropy= -0.310854583118E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.5554088E-02 (-0.1932328E-02) number of electron 63.9999997 magnetization augmentation part -0.5836305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3425 1.3992 1.3992 0.4427 0.4427 0.2954 0.2954 0.2443 0.1858 0.1363 0.1363 0.0283 0.0859 0.0859 0.0778 0.1127 0.1127 free energy = -0.314149701154E+02 energy without entropy= -0.310787543519E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.9409497E-02 (-0.1221748E-02) number of electron 63.9999995 magnetization augmentation part -0.5932676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3613 1.4526 1.4526 0.5998 0.5998 0.2984 0.2984 0.2605 0.2605 0.1364 0.1364 0.0283 0.1438 0.0859 0.0859 0.0778 0.1226 0.1027 free energy = -0.314055606180E+02 energy without entropy= -0.310588679236E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 19) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.1841150E-02 (-0.1813592E-02) number of electron 63.9999993 magnetization augmentation part -0.5735941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3842 1.5450 1.5450 0.7674 0.7674 0.2993 0.2993 0.2804 0.2804 0.2118 0.1362 0.1362 0.0283 0.1489 0.0859 0.0859 0.0778 0.1170 0.1038 free energy = -0.314074017681E+02 energy without entropy= -0.310669936006E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2571272E-02 (-0.4953519E-03) number of electron 63.9999994 magnetization augmentation part -0.5599505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4137 2.2382 1.1960 0.9060 0.9060 0.2987 0.2987 0.3279 0.3279 0.2423 0.2046 0.1363 0.1363 0.0283 0.1424 0.0859 0.0859 0.0778 0.1183 0.1032 free energy = -0.314099730397E+02 energy without entropy= -0.310744803246E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 21) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5703726E-03 (-0.6466375E-03) number of electron 63.9999994 magnetization augmentation part -0.5646958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4243 2.5700 0.9562 0.9454 0.9454 0.4081 0.4081 0.2982 0.2982 0.3099 0.2488 0.1824 0.1363 0.1363 0.0283 0.1433 0.0859 0.0859 0.0778 0.1180 0.1034 free energy = -0.314105434123E+02 energy without entropy= -0.310699221017E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 22) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1827021E-02 (-0.2778920E-03) number of electron 63.9999995 magnetization augmentation part -0.5645254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4183 2.6513 0.9410 0.9410 0.8684 0.4509 0.4509 0.2982 0.2982 0.2912 0.2912 0.1938 0.1938 0.1363 0.1363 0.0283 0.1427 0.0859 0.0859 0.0778 0.1182 0.1034 free energy = -0.314123704332E+02 energy without entropy= -0.310704651110E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 23) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.1339015E-02 (-0.4736489E-04) number of electron 63.9999995 magnetization augmentation part -0.5619748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4398 2.6631 1.0021 1.0021 0.8233 0.8233 0.5261 0.2984 0.2984 0.3452 0.3452 0.2255 0.2255 0.1363 0.1363 0.1820 0.0283 0.0859 0.0859 0.0778 0.1430 0.1181 0.1034 free energy = -0.314137094483E+02 energy without entropy= -0.310728165448E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 24) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2626557E-03 (-0.7037310E-04) number of electron 63.9999995 magnetization augmentation part -0.5596038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4722 2.6309 1.2002 1.2002 1.0512 1.0512 0.5424 0.2984 0.2984 0.3573 0.3573 0.3277 0.2533 0.0283 0.1363 0.1363 0.2002 0.1781 0.0859 0.0859 0.0778 0.1429 0.1181 0.1034 free energy = -0.314139721040E+02 energy without entropy= -0.310730041112E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 25) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.3692950E-03 (-0.5584073E-04) number of electron 63.9999995 magnetization augmentation part -0.5615669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4746 2.5743 1.2538 1.2538 1.0986 1.0986 0.6169 0.2984 0.2984 0.3831 0.3538 0.3538 0.2890 0.2292 0.0283 0.1363 0.1363 0.1981 0.1764 0.0859 0.0859 0.0778 0.1429 0.1181 0.1034 free energy = -0.314143413990E+02 energy without entropy= -0.310716650838E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 26) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2879397E-03 (-0.3200644E-04) number of electron 63.9999995 magnetization augmentation part -0.5604215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4826 2.6267 1.4175 1.4175 1.0063 1.0063 0.5503 0.5503 0.4433 0.2984 0.2984 0.3425 0.3425 0.2382 0.2382 0.0283 0.1363 0.1363 0.1959 0.1788 0.0859 0.0859 0.0778 0.1429 0.1181 0.1034 free energy = -0.314146293387E+02 energy without entropy= -0.310724938429E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 27) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.3638455E-04 (-0.1108095E-04) number of electron 63.9999995 magnetization augmentation part -0.5583802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5029 2.6411 1.8175 1.3438 1.0443 1.0443 0.7039 0.7039 0.4290 0.2984 0.2984 0.3500 0.3500 0.2868 0.2572 0.2190 0.0283 0.1363 0.1363 0.1947 0.1774 0.0859 0.0859 0.0778 0.1429 0.1181 0.1034 free energy = -0.314146657232E+02 energy without entropy= -0.310730134421E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 28) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6316506E-04 (-0.1225404E-04) number of electron 63.9999995 magnetization augmentation part -0.5583164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5131 2.6706 2.0442 1.2257 1.0901 1.0901 0.7932 0.7932 0.2984 0.2984 0.4123 0.4123 0.3284 0.3284 0.3126 0.2436 0.2264 0.0283 0.1363 0.1363 0.1944 0.1777 0.0859 0.0859 0.0778 0.1429 0.1181 0.1034 free energy = -0.314147288883E+02 energy without entropy= -0.310726992319E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 29) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) : 0.7300011E-05 (-0.2499756E-05) number of electron 63.9999995 magnetization augmentation part -0.5583164 magnetization free energy = -0.314147215883E+02 energy without entropy= -0.310726811553E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8806 2 -73.9591 3 -73.9988 4 -96.2682 5 -95.7140 6 -96.0241 7 -95.9977 8 -96.1916 9 -95.6333 10 -78.9230 11 -40.8090 12 -40.6205 13 -41.0414 14 -40.4644 15 -40.1008 16 -40.3437 17 -40.3809 18 -40.8871 19 -40.8085 20 -40.3262 21 -40.9214 22 -40.9973 23 -40.8225 24 -40.6627 25 -40.8457 26 -40.5516 27 -40.9543 28 -40.4528 29 -40.6404 E-fermi : -4.8130 XC(G=0): -3.2585 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6851 2.00000 2 -16.3281 2.00000 3 -16.2832 2.00000 4 -16.2716 2.00000 5 -12.5596 2.00000 6 -12.3703 2.00000 7 -11.6608 2.00000 8 -11.5843 2.00000 9 -11.3977 2.00000 10 -11.3757 2.00000 11 -7.2727 2.00000 12 -7.0488 2.00000 13 -6.5629 2.00000 14 -6.1684 2.00000 15 -5.7774 2.00000 16 -5.6614 2.00000 17 -5.5755 2.00000 18 -5.3323 2.00149 19 -5.2704 2.00569 20 -5.1956 2.02096 21 -5.1829 2.02519 22 -5.1256 2.04957 23 -5.0520 2.07063 24 -4.9956 2.02715 25 -4.9820 2.00132 26 -4.9227 1.79089 27 -4.9147 1.74939 28 -4.8906 1.60495 29 -4.8806 1.53739 30 -4.8715 1.47235 31 -4.8458 1.27352 32 -4.8296 1.13996 33 -4.8003 0.89308 34 -4.7880 0.79045 35 -4.7686 0.63394 36 -4.7512 0.50391 37 -4.7316 0.37016 38 -4.7132 0.26077 39 -4.6805 0.10774 40 -4.6626 0.04644 41 -4.6127 -0.05059 42 -4.5695 -0.07090 43 -4.5183 -0.05763 44 -4.4690 -0.03537 45 -4.3985 -0.01255 46 -4.3832 -0.00959 47 -4.2764 -0.00098 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6850 2.00000 2 -16.3281 2.00000 3 -16.2832 2.00000 4 -16.2716 2.00000 5 -12.5596 2.00000 6 -12.3703 2.00000 7 -11.6608 2.00000 8 -11.5843 2.00000 9 -11.3978 2.00000 10 -11.3757 2.00000 11 -7.2727 2.00000 12 -7.0488 2.00000 13 -6.5624 2.00000 14 -6.1719 2.00000 15 -5.7763 2.00000 16 -5.6645 2.00000 17 -5.5786 2.00000 18 -5.3425 2.00117 19 -5.2714 2.00558 20 -5.2012 2.01926 21 -5.1689 2.03045 22 -5.1130 2.05532 23 -5.0559 2.07088 24 -4.9917 2.02041 25 -4.9385 1.86396 26 -4.9246 1.80039 27 -4.9056 1.69802 28 -4.8981 1.65311 29 -4.8723 1.47843 30 -4.8629 1.40817 31 -4.8317 1.15776 32 -4.8246 1.09757 33 -4.8059 0.94027 34 -4.7947 0.84550 35 -4.7710 0.65295 36 -4.7384 0.41470 37 -4.7361 0.39939 38 -4.7221 0.31202 39 -4.7036 0.21045 40 -4.6642 0.05149 41 -4.6434 -0.00256 42 -4.5760 -0.07040 43 -4.5096 -0.05377 44 -4.4807 -0.04052 45 -4.4011 -0.01313 46 -4.3774 -0.00864 47 -4.2856 -0.00123 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6850 2.00000 2 -16.3281 2.00000 3 -16.2832 2.00000 4 -16.2716 2.00000 5 -12.5596 2.00000 6 -12.3703 2.00000 7 -11.6608 2.00000 8 -11.5843 2.00000 9 -11.3977 2.00000 10 -11.3757 2.00000 11 -7.2727 2.00000 12 -7.0488 2.00000 13 -6.5628 2.00000 14 -6.1681 2.00000 15 -5.7810 2.00000 16 -5.6598 2.00000 17 -5.5742 2.00000 18 -5.3218 2.00190 19 -5.2737 2.00533 20 -5.1986 2.02002 21 -5.1708 2.02973 22 -5.1253 2.04968 23 -5.0575 2.07091 24 -5.0211 2.05771 25 -4.9700 1.97222 26 -4.9293 1.82307 27 -4.9123 1.73643 28 -4.8955 1.63660 29 -4.8789 1.52547 30 -4.8773 1.51451 31 -4.8513 1.31722 32 -4.8242 1.09427 33 -4.7980 0.87322 34 -4.7794 0.72007 35 -4.7612 0.57751 36 -4.7364 0.40127 37 -4.7205 0.30261 38 -4.7168 0.28084 39 -4.6780 0.09824 40 -4.6644 0.05200 41 -4.6116 -0.05166 42 -4.5827 -0.06909 43 -4.5256 -0.06069 44 -4.4664 -0.03426 45 -4.3980 -0.01245 46 -4.3883 -0.01051 47 -4.2793 -0.00105 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6849 2.00000 2 -16.3281 2.00000 3 -16.2832 2.00000 4 -16.2716 2.00000 5 -12.5596 2.00000 6 -12.3703 2.00000 7 -11.6608 2.00000 8 -11.5843 2.00000 9 -11.3978 2.00000 10 -11.3757 2.00000 11 -7.2727 2.00000 12 -7.0488 2.00000 13 -6.5623 2.00000 14 -6.1715 2.00000 15 -5.7798 2.00000 16 -5.6634 2.00000 17 -5.5779 2.00000 18 -5.3303 2.00156 19 -5.2754 2.00514 20 -5.1943 2.02138 21 -5.1664 2.03148 22 -5.1164 2.05379 23 -5.0497 2.07036 24 -5.0180 2.05503 25 -4.9380 1.86186 26 -4.9145 1.74854 27 -4.9108 1.72804 28 -4.8932 1.62200 29 -4.8828 1.55252 30 -4.8625 1.40469 31 -4.8407 1.23216 32 -4.8251 1.10240 33 -4.8019 0.90584 34 -4.7738 0.67506 35 -4.7685 0.63347 36 -4.7562 0.53980 37 -4.7367 0.40353 38 -4.7101 0.24387 39 -4.7006 0.19561 40 -4.6596 0.03777 41 -4.6462 0.00359 42 -4.5799 -0.06975 43 -4.5145 -0.05598 44 -4.4751 -0.03800 45 -4.3974 -0.01233 46 -4.3838 -0.00970 47 -4.2855 -0.00123 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.927 16.724 -0.000 0.001 -0.000 0.000 -0.001 -0.000 16.724 20.086 -0.000 0.001 -0.000 0.001 -0.001 0.000 -0.000 -0.000 -7.349 0.002 -0.002 -10.192 0.003 -0.003 0.001 0.001 0.002 -7.359 -0.003 0.003 -10.208 -0.005 -0.000 -0.000 -0.002 -0.003 -7.353 -0.003 -0.005 -10.198 0.000 0.001 -10.192 0.003 -0.003 -13.489 0.004 -0.005 -0.001 -0.001 0.003 -10.208 -0.005 0.004 -13.512 -0.007 -0.000 0.000 -0.003 -0.005 -10.198 -0.005 -0.007 -13.498 total augmentation occupancy for first ion, spin component: 1 2.667 -0.347 -0.066 0.142 -0.014 0.005 -0.012 0.000 -0.347 0.101 0.097 -0.202 0.032 -0.007 0.015 -0.003 -0.066 0.097 1.120 -0.026 -0.007 -0.021 0.024 -0.008 0.142 -0.202 -0.026 1.098 -0.049 0.024 -0.062 0.009 -0.014 0.032 -0.007 -0.049 1.072 -0.008 0.009 -0.015 0.005 -0.007 -0.021 0.024 -0.008 0.001 -0.002 0.001 -0.012 0.015 0.024 -0.062 0.009 -0.002 0.004 -0.001 0.000 -0.003 -0.008 0.009 -0.015 0.001 -0.001 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -284.67907 34.35551 -321.85042 -36.02793 -45.51257 -25.03798 Hartree 300.12753 597.71966 282.25824 -27.19612 -35.24359 -13.45758 E(xc) -193.74969 -193.41736 -193.76198 0.07872 -0.14386 -0.03487 Local -647.67861 -1268.01397 -581.00214 63.32140 79.81147 43.73576 n-local 169.69601 168.05225 163.77462 0.05531 0.05767 -3.90497 augment -34.24274 -33.95108 -32.66835 -0.23009 0.09567 0.98657 Kinetic 662.80431 660.50129 656.53864 -1.55627 3.51203 -1.17214 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.2529703 -29.2844134 -21.2421034 -1.5550008 2.5768190 1.1147969 in kB -16.5061132 -21.7216774 -15.7563039 -1.1534199 1.9113523 0.8268992 external PRESSURE = -17.9946982 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.212E+01 -.386E+01 0.980E+01 -.102E+01 0.676E+01 -.157E+02 -.185E+01 -.439E+01 0.895E+01 0.143E-01 0.900E-02 -.869E-02 0.171E+02 0.319E+01 -.202E+02 -.176E+02 -.163E+01 0.202E+02 0.696E+00 -.230E+01 -.109E+00 -.802E-02 -.407E-01 0.235E-01 -.191E+02 -.965E+01 0.749E+01 0.185E+02 0.100E+02 -.767E+01 0.106E+01 -.572E+00 0.203E+00 -.609E-02 0.489E-02 -.128E-01 -.378E+01 -.104E+00 -.191E+02 0.358E+01 -.684E+00 0.198E+02 0.621E-01 0.153E+01 -.106E+01 0.260E-01 0.179E-01 0.160E-01 -.125E+02 0.962E+01 0.693E+01 0.971E+01 -.114E+02 -.471E+01 0.274E+01 0.166E+01 -.220E+01 0.821E-01 0.435E-01 -.370E-01 -.154E+02 -.335E+01 -.133E+02 0.164E+02 0.460E+01 0.137E+02 -.161E+01 -.195E+01 -.592E+00 0.241E-02 0.124E-01 -.819E-03 -.176E+02 0.393E+01 -.241E+02 0.173E+02 -.349E+01 0.240E+02 0.158E-01 -.384E+00 -.632E-01 0.587E-01 0.135E-01 0.490E-01 0.275E+02 0.485E+00 0.240E+01 -.311E+02 -.142E+01 -.373E+01 0.517E+01 0.143E+01 0.194E+01 -.773E-01 0.181E-01 -.493E-02 0.285E+02 -.181E+02 0.166E+02 -.306E+02 0.198E+02 -.163E+02 0.240E+01 -.154E+01 -.114E+00 0.106E-01 -.561E-01 -.448E-01 -.855E+01 0.168E+02 0.192E+02 0.952E+01 -.169E+02 -.194E+02 -.143E+01 0.143E+00 0.392E+00 0.538E-01 -.569E-02 -.255E-01 -.741E+01 0.691E+01 0.113E+02 0.946E+01 -.953E+01 -.119E+02 -.191E+01 0.239E+01 0.576E+00 0.897E-02 -.169E-01 -.258E-02 -.311E+01 -.132E+01 0.255E+01 0.304E+01 0.129E+01 -.246E+01 -.138E-02 0.132E-01 -.534E-02 -.244E-02 -.640E-02 0.437E-02 -.175E+02 -.618E+01 0.146E+02 0.193E+02 0.736E+01 -.160E+02 -.198E+01 -.129E+01 0.157E+01 0.844E-02 0.970E-02 -.191E-02 0.613E+01 -.785E-01 -.100E+02 -.634E+01 0.145E-01 0.938E+01 -.579E-01 0.676E-01 -.148E+00 -.143E-01 -.123E-02 0.689E-02 -.107E+01 0.759E+00 -.273E+01 0.126E+01 -.406E+00 0.248E+01 0.373E-01 0.110E+00 -.109E-01 0.690E-02 -.265E-02 0.669E-02 -.815E+01 -.179E+01 0.353E+01 0.801E+01 0.190E+01 -.350E+01 -.621E-01 0.106E+00 0.120E-01 0.918E-02 -.103E-01 -.334E-02 -.637E+01 -.201E+01 -.355E+01 0.632E+01 0.181E+01 0.362E+01 -.313E-01 -.886E-01 0.500E-01 0.111E-01 -.474E-02 -.350E-02 0.261E+01 0.231E+01 -.388E+01 -.271E+01 -.207E+01 0.376E+01 -.157E-01 0.420E-01 -.763E-02 -.820E-02 -.361E-02 0.600E-03 0.685E+01 0.860E-01 0.300E+01 -.662E+01 -.213E-01 -.287E+01 0.264E-01 -.274E-01 0.718E-01 0.146E-02 0.123E-01 -.804E-02 0.350E+01 -.674E+01 -.331E+01 -.395E+01 0.611E+01 0.313E+01 -.194E+00 -.365E+00 -.969E-01 -.131E-01 0.114E-01 0.769E-03 -.173E+01 -.247E+01 0.995E+00 0.150E+01 0.230E+01 -.133E+01 -.864E-02 -.638E-01 -.915E-02 -.156E-01 0.568E-02 -.300E-02 0.224E+01 -.203E+01 0.704E+01 -.239E+01 0.173E+01 -.673E+01 -.181E-01 -.590E-01 0.778E-01 -.811E-02 0.603E-02 -.170E-02 0.538E+01 0.786E+01 -.200E+02 -.488E+01 -.677E+01 0.176E+02 0.219E+00 0.350E+00 -.587E+00 -.127E-01 -.262E-01 0.582E-01 0.769E+01 -.119E+01 -.509E+01 -.739E+01 0.101E+01 0.482E+01 0.412E-01 -.663E-01 -.237E-01 -.859E-02 0.860E-03 0.113E-02 0.990E+01 0.673E+01 0.126E+01 -.982E+01 -.604E+01 -.107E+01 -.462E-01 0.168E+00 -.414E-01 -.252E-01 -.131E-01 0.393E-03 -.179E+01 0.197E+01 -.273E+00 0.183E+01 -.215E+01 0.504E+00 -.128E-01 0.700E-01 0.342E-01 -.289E-03 -.297E-02 -.192E-03 -.300E+01 0.392E+00 -.317E+01 0.287E+01 -.524E-01 0.314E+01 -.181E-01 0.358E-01 0.118E-01 0.107E-02 -.501E-02 -.452E-02 0.537E+01 -.676E-01 0.796E+01 -.561E+01 0.493E+00 -.768E+01 -.212E-01 0.231E-01 0.717E-01 -.101E-01 0.200E-02 -.847E-02 -.108E+01 0.284E+01 0.513E+01 0.128E+01 -.263E+01 -.496E+01 -.435E-02 -.179E-01 0.605E-02 -.634E-02 0.901E-02 0.289E-02 ----------------------------------------------------------------------------------------------- -.328E+01 0.497E+01 -.889E+01 0.240E-13 0.666E-14 0.231E-13 0.320E+01 -.496E+01 0.890E+01 0.786E-01 -.194E-01 -.136E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.69446 11.61586 7.26514 -0.733826 -1.471808 3.062806 14.82899 7.28177 9.71660 0.213787 -0.778886 -0.039231 7.00562 5.15507 5.36145 0.463064 -0.211647 0.005912 1.41489 3.89809 9.70515 -0.106080 0.764303 -0.384840 3.88949 0.85528 5.72495 0.067791 -0.078046 -0.011083 7.01729 1.72067 10.15208 -0.598289 -0.688918 -0.197664 3.16486 0.03264 10.38905 -0.191228 0.071870 -0.119838 11.71394 0.53443 7.19957 1.523136 0.515476 0.605214 0.27309 8.92366 4.07232 0.275137 0.163873 0.097162 2.02208 5.52784 4.61633 -0.404253 0.024509 0.152590 1.20533 7.75886 3.75879 0.146075 -0.240168 -0.052742 7.58081 7.89938 2.06621 -0.078036 -0.020898 0.093521 4.97749 1.55363 4.85852 -0.162629 -0.105045 0.128958 12.53682 11.16235 10.06133 -0.287770 0.002627 -0.791809 1.74318 9.73033 0.48963 0.233922 0.459714 -0.253472 4.26704 8.86954 4.06548 -0.196751 0.203783 0.030616 4.01993 6.44251 8.86154 -0.068623 -0.291916 0.117842 10.07557 8.95810 10.06591 -0.114741 0.271960 -0.128601 14.61658 3.85134 6.09580 0.261556 0.049838 0.190383 12.84211 2.71709 7.96856 -0.664297 -0.983389 -0.272943 10.09074 4.00897 5.64643 -0.256875 -0.224178 -0.349350 11.72963 2.39441 3.92290 -0.179545 -0.357039 0.385268 0.28780 10.77734 8.93575 0.705447 1.413915 -2.888813 12.14511 4.55543 9.63161 0.333318 -0.245494 -0.294728 13.05415 9.65648 7.60107 0.013359 0.847002 0.152630 7.61418 10.28429 8.81149 0.026412 -0.116255 0.264282 7.10252 7.50921 8.81215 -0.144138 0.370525 -0.020601 13.01273 -0.25675 3.85927 -0.264883 0.450455 0.338514 8.55296 2.07108 3.56189 0.188959 0.203836 0.180020 ----------------------------------------------------------------------------------- total drift: -0.000385 -0.006784 0.007531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -31.4147215883 eV energy without entropy= -31.0726811553 energy(sigma->0) = -31.30070811 d Force =-0.1124545E+01[-0.713E+00,-0.154E+01] d Energy =-0.1081883E+01-0.427E-01 d Force = 0.1198717E+02[ 0.946E+01, 0.145E+02] d Ewald = 0.1187008E+02 0.117E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.165E+01 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 133.5804 eigenvalue spectrum of G is728.9806183.2162 71.1567 71.1567 0.5095 1.8209 5.9013 5.9013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2568582E-01 (-0.3289473E+01) number of electron 63.9999992 magnetization augmentation part -0.6009304 magnetization free energy = -0.313890430715E+02 energy without entropy= -0.310606531729E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1634251E+01 (-0.7477292E+00) number of electron 64.0000004 magnetization augmentation part -0.2460593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1183 0.1183 free energy = -0.330232943592E+02 energy without entropy= -0.327479622289E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) : 0.1391213E+00 (-0.7546897E+00) number of electron 63.9999968 magnetization augmentation part -0.8140993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0844 0.1383 0.0305 free energy = -0.328841730969E+02 energy without entropy= -0.327458979582E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1367594E+01 (-0.2314778E+00) number of electron 63.9999980 magnetization augmentation part -0.2558601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0713 0.1471 0.0334 0.0334 free energy = -0.315165792204E+02 energy without entropy= -0.313499003967E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 5) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.7558139E-01 (-0.6340469E-01) number of electron 63.9999997 magnetization augmentation part -0.6164791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1173 0.2673 0.1450 0.0285 0.0285 free energy = -0.314409978283E+02 energy without entropy= -0.310915722348E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1932610E+00 (-0.1042951E+00) number of electron 63.9999998 magnetization augmentation part -0.7274181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1385 0.4543 0.1522 0.0312 0.0312 0.0237 free energy = -0.316342587845E+02 energy without entropy= -0.313960182559E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 7) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1861484E+00 (-0.6749466E-01) number of electron 63.9999989 magnetization augmentation part -0.5364453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1464 0.5473 0.1581 0.0882 0.0307 0.0307 0.0232 free energy = -0.314481103425E+02 energy without entropy= -0.311359149392E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.8333891E-03 (-0.2520475E-01) number of electron 63.9999992 magnetization augmentation part -0.5464057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1733 0.6063 0.2873 0.1606 0.0741 0.0307 0.0307 0.0231 free energy = -0.314472769534E+02 energy without entropy= -0.311262534760E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5592917E-02 (-0.5209402E-02) number of electron 63.9999992 magnetization augmentation part -0.5606690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1879 0.5227 0.5227 0.1817 0.1177 0.0738 0.0307 0.0307 0.0231 free energy = -0.314528698708E+02 energy without entropy= -0.311229812451E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4303643E-02 (-0.2864192E-02) number of electron 63.9999992 magnetization augmentation part -0.5469569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2356 0.7248 0.7248 0.2378 0.1754 0.0997 0.0737 0.0307 0.0307 0.0231 free energy = -0.314485662282E+02 energy without entropy= -0.311224324410E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1320082E-02 (-0.1143689E-02) number of electron 63.9999992 magnetization augmentation part -0.5461791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2987 1.0376 1.0376 0.3001 0.2024 0.1535 0.0980 0.0738 0.0307 0.0307 0.0231 free energy = -0.314498863098E+02 energy without entropy= -0.311215488031E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 12) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.6964397E-04 (-0.7015800E-03) number of electron 63.9999992 magnetization augmentation part -0.5539910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3305 1.3160 1.1950 0.3560 0.2205 0.1697 0.1209 0.0993 0.0737 0.0307 0.0307 0.0231 free energy = -0.314499559537E+02 energy without entropy= -0.311160259858E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3636028E-03 (-0.4713627E-03) number of electron 63.9999992 magnetization augmentation part -0.5612418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3573 1.8224 1.0344 0.4287 0.2635 0.2018 0.1644 0.0307 0.0307 0.0231 0.0737 0.0978 0.1165 free energy = -0.314495923510E+02 energy without entropy= -0.311160677521E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 14) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1060551E-03 (-0.2288428E-03) number of electron 63.9999992 magnetization augmentation part -0.5646794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3587 1.9696 1.0097 0.4862 0.2951 0.2079 0.1776 0.0307 0.0307 0.0231 0.1504 0.0737 0.0984 0.1100 free energy = -0.314496984060E+02 energy without entropy= -0.311145264988E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1001770E-03 (-0.1120228E-03) number of electron 63.9999992 magnetization augmentation part -0.5654152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3761 2.0966 0.9562 0.6292 0.4193 0.2881 0.2140 0.1663 0.0307 0.0307 0.0231 0.0737 0.1291 0.0979 0.1108 free energy = -0.314495982290E+02 energy without entropy= -0.311159487399E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 16) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2435371E-04 (-0.3740117E-04) number of electron 63.9999993 magnetization augmentation part -0.5620905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4176 2.3303 1.0112 1.0112 0.4714 0.3233 0.2537 0.2016 0.1668 0.0307 0.0307 0.0231 0.0737 0.1288 0.0980 0.1092 free energy = -0.314496225827E+02 energy without entropy= -0.311159860609E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 17) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2068977E-04 (-0.1989533E-04) number of electron 63.9999992 magnetization augmentation part -0.5594884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4267 2.4288 1.0917 1.0917 0.4665 0.4050 0.2589 0.2205 0.2046 0.0307 0.0307 0.0231 0.1663 0.0737 0.1278 0.0980 0.1094 free energy = -0.314496432725E+02 energy without entropy= -0.311174587714E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.7902817E-05 (-0.1178588E-04) number of electron 63.9999992 magnetization augmentation part -0.5589645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4508 2.6064 1.1933 1.1933 0.5516 0.5516 0.2983 0.2465 0.2089 0.0307 0.0307 0.0231 0.1675 0.0737 0.1530 0.1277 0.0980 0.1094 free energy = -0.314496511753E+02 energy without entropy= -0.311175935985E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 19) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.7035777E-05 (-0.5743615E-05) number of electron 63.9999992 magnetization augmentation part -0.5589645 magnetization free energy = -0.314496582111E+02 energy without entropy= -0.311176393247E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.9107 2 -73.9740 3 -74.0122 4 -96.2721 5 -95.7132 6 -96.0140 7 -95.9830 8 -96.1460 9 -95.6279 10 -78.9415 11 -40.7920 12 -40.6338 13 -41.0720 14 -40.3815 15 -40.1202 16 -40.3465 17 -40.3723 18 -40.9200 19 -40.8213 20 -40.3000 21 -40.9477 22 -41.0224 23 -40.8960 24 -40.7002 25 -40.8347 26 -40.5651 27 -40.9699 28 -40.4849 29 -40.6691 E-fermi : -4.8233 XC(G=0): -3.2550 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7015 2.00000 2 -16.3131 2.00000 3 -16.2943 2.00000 4 -16.2814 2.00000 5 -12.5758 2.00000 6 -12.3555 2.00000 7 -11.6662 2.00000 8 -11.5803 2.00000 9 -11.3744 2.00000 10 -11.3508 2.00000 11 -7.2800 2.00000 12 -7.0412 2.00000 13 -6.4453 2.00000 14 -6.2261 2.00000 15 -5.8012 2.00000 16 -5.6615 2.00000 17 -5.5225 2.00001 18 -5.3371 2.00169 19 -5.2969 2.00409 20 -5.2190 2.01713 21 -5.2020 2.02221 22 -5.1372 2.04894 23 -5.0649 2.07083 24 -5.0058 2.02704 25 -5.0023 2.02103 26 -4.9329 1.79099 27 -4.9282 1.76676 28 -4.9042 1.62635 29 -4.8928 1.55064 30 -4.8819 1.47366 31 -4.8548 1.26290 32 -4.8420 1.15799 33 -4.8082 0.87292 34 -4.8017 0.81889 35 -4.7759 0.61093 36 -4.7589 0.48534 37 -4.7405 0.36160 38 -4.7209 0.24682 39 -4.6870 0.09353 40 -4.6651 0.02454 41 -4.6116 -0.06037 42 -4.5761 -0.07088 43 -4.5115 -0.04996 44 -4.4715 -0.03214 45 -4.3931 -0.00954 46 -4.3826 -0.00785 47 -4.2633 -0.00055 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.7014 2.00000 2 -16.3131 2.00000 3 -16.2943 2.00000 4 -16.2814 2.00000 5 -12.5758 2.00000 6 -12.3555 2.00000 7 -11.6662 2.00000 8 -11.5803 2.00000 9 -11.3744 2.00000 10 -11.3508 2.00000 11 -7.2800 2.00000 12 -7.0412 2.00000 13 -6.4441 2.00000 14 -6.2297 2.00000 15 -5.8012 2.00000 16 -5.6670 2.00000 17 -5.5242 2.00001 18 -5.3472 2.00133 19 -5.2989 2.00393 20 -5.2121 2.01907 21 -5.1908 2.02607 22 -5.1335 2.05064 23 -5.0659 2.07087 24 -5.0054 2.02645 25 -4.9588 1.90373 26 -4.9323 1.78777 27 -4.9157 1.69747 28 -4.9129 1.68042 29 -4.8866 1.50744 30 -4.8779 1.44367 31 -4.8394 1.13610 32 -4.8297 1.05464 33 -4.8180 0.95506 34 -4.8006 0.80907 35 -4.7778 0.62604 36 -4.7503 0.42587 37 -4.7476 0.40787 38 -4.7348 0.32608 39 -4.7114 0.19827 40 -4.6649 0.02419 41 -4.6444 -0.02082 42 -4.5799 -0.07090 43 -4.5047 -0.04680 44 -4.4819 -0.03650 45 -4.3954 -0.00994 46 -4.3787 -0.00729 47 -4.2705 -0.00066 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7014 2.00000 2 -16.3131 2.00000 3 -16.2943 2.00000 4 -16.2814 2.00000 5 -12.5758 2.00000 6 -12.3555 2.00000 7 -11.6662 2.00000 8 -11.5803 2.00000 9 -11.3744 2.00000 10 -11.3508 2.00000 11 -7.2799 2.00000 12 -7.0411 2.00000 13 -6.4455 2.00000 14 -6.2258 2.00000 15 -5.8037 2.00000 16 -5.6610 2.00000 17 -5.5194 2.00001 18 -5.3260 2.00218 19 -5.2999 2.00384 20 -5.2239 2.01582 21 -5.1894 2.02655 22 -5.1381 2.04851 23 -5.0684 2.07092 24 -5.0364 2.06131 25 -4.9842 1.98255 26 -4.9418 1.83329 27 -4.9281 1.76603 28 -4.9065 1.64154 29 -4.8902 1.53272 30 -4.8879 1.51680 31 -4.8651 1.34576 32 -4.8308 1.06374 33 -4.8086 0.87639 34 -4.7902 0.72445 35 -4.7693 0.56079 36 -4.7481 0.41083 37 -4.7296 0.29530 38 -4.7245 0.26681 39 -4.6832 0.07997 40 -4.6652 0.02486 41 -4.6087 -0.06225 42 -4.5896 -0.06986 43 -4.5209 -0.05422 44 -4.4692 -0.03119 45 -4.3914 -0.00925 46 -4.3889 -0.00883 47 -4.2698 -0.00065 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7013 2.00000 2 -16.3131 2.00000 3 -16.2943 2.00000 4 -16.2814 2.00000 5 -12.5758 2.00000 6 -12.3555 2.00000 7 -11.6662 2.00000 8 -11.5803 2.00000 9 -11.3744 2.00000 10 -11.3508 2.00000 11 -7.2799 2.00000 12 -7.0412 2.00000 13 -6.4444 2.00000 14 -6.2294 2.00000 15 -5.8036 2.00000 16 -5.6668 2.00000 17 -5.5235 2.00001 18 -5.3315 2.00192 19 -5.3023 2.00365 20 -5.2050 2.02123 21 -5.1927 2.02536 22 -5.1343 2.05027 23 -5.0575 2.06997 24 -5.0363 2.06127 25 -4.9494 1.86644 26 -4.9250 1.74939 27 -4.9222 1.73442 28 -4.9128 1.68007 29 -4.8956 1.57014 30 -4.8787 1.45004 31 -4.8514 1.23539 32 -4.8314 1.06840 33 -4.8120 0.90463 34 -4.7819 0.65766 35 -4.7772 0.62171 36 -4.7674 0.54683 37 -4.7456 0.39452 38 -4.7195 0.23931 39 -4.7100 0.19117 40 -4.6614 0.01524 41 -4.6472 -0.01571 42 -4.5791 -0.07091 43 -4.5123 -0.05031 44 -4.4751 -0.03362 45 -4.3914 -0.00925 46 -4.3839 -0.00805 47 -4.2669 -0.00060 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.931 16.729 -0.000 0.001 -0.000 0.000 -0.001 -0.000 16.729 20.091 -0.000 0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.000 -7.353 0.003 -0.005 -10.199 0.004 -0.007 0.001 0.001 0.003 -7.362 -0.001 0.004 -10.212 -0.002 -0.000 -0.000 -0.005 -0.001 -7.356 -0.007 -0.002 -10.204 0.000 0.000 -10.199 0.004 -0.007 -13.499 0.006 -0.011 -0.001 -0.001 0.004 -10.212 -0.002 0.006 -13.520 -0.003 -0.000 -0.000 -0.007 -0.002 -10.204 -0.011 -0.003 -13.507 total augmentation occupancy for first ion, spin component: 1 2.641 -0.326 -0.050 0.109 -0.012 0.003 -0.007 -0.001 -0.326 0.086 0.080 -0.164 0.033 -0.005 0.011 -0.002 -0.050 0.080 1.093 -0.014 -0.030 -0.018 0.020 -0.006 0.109 -0.164 -0.014 1.075 -0.028 0.020 -0.051 0.008 -0.012 0.033 -0.030 -0.028 1.059 -0.006 0.008 -0.015 0.003 -0.005 -0.018 0.020 -0.006 0.001 -0.001 0.000 -0.007 0.011 0.020 -0.051 0.008 -0.001 0.003 -0.001 -0.001 -0.002 -0.006 0.008 -0.015 0.000 -0.001 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -284.25405 39.73085 -325.12806 -35.82208 -43.61858 -26.89293 Hartree 300.22754 601.21626 280.15932 -27.44226 -34.47111 -14.94744 E(xc) -193.70858 -193.37490 -193.76465 0.07605 -0.11701 -0.03689 Local -648.62283 -1276.57745 -575.36670 63.17479 77.21993 46.66042 n-local 169.91384 168.24809 163.57983 0.43930 -0.12202 -4.03051 augment -34.28588 -33.95554 -32.56761 -0.33149 0.13521 1.01650 Kinetic 662.41472 659.52242 656.83443 -1.82962 3.33893 -0.49255 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.8459416 -29.7209651 -20.7841355 -1.7353237 2.3653472 1.2766025 in kB -16.9459489 -22.0454892 -15.4166068 -1.2871742 1.7544933 0.9469183 external PRESSURE = -18.1360150 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.197E+01 -.348E+01 0.824E+01 -.818E+00 0.595E+01 -.132E+02 -.194E+01 -.383E+01 0.763E+01 -.119E-01 0.672E-02 -.541E-03 0.173E+02 0.295E+01 -.205E+02 -.178E+02 -.145E+01 0.207E+02 0.685E+00 -.225E+01 -.222E+00 -.212E-02 0.900E-02 0.739E-02 -.187E+02 -.979E+01 0.744E+01 0.181E+02 0.102E+02 -.763E+01 0.114E+01 -.597E+00 0.201E+00 0.108E-01 -.774E-03 -.175E-02 -.391E+01 0.371E-01 -.193E+02 0.370E+01 -.885E+00 0.200E+02 0.138E+00 0.166E+01 -.113E+01 -.351E-02 -.523E-02 0.667E-02 -.127E+02 0.968E+01 0.698E+01 0.101E+02 -.114E+02 -.480E+01 0.264E+01 0.164E+01 -.216E+01 -.201E-01 -.809E-02 0.109E-01 -.165E+02 -.354E+01 -.132E+02 0.177E+02 0.491E+01 0.136E+02 -.190E+01 -.211E+01 -.569E+00 -.730E-02 -.651E-02 0.306E-02 -.165E+02 0.443E+01 -.236E+02 0.159E+02 -.402E+01 0.235E+02 0.558E+00 -.266E+00 -.302E-01 -.192E-01 -.211E-02 -.637E-02 0.284E+02 0.723E+00 0.209E+01 -.320E+02 -.190E+01 -.350E+01 0.510E+01 0.186E+01 0.208E+01 0.292E-01 -.111E-01 0.573E-03 0.280E+02 -.182E+02 0.169E+02 -.301E+02 0.200E+02 -.168E+02 0.244E+01 -.163E+01 0.107E-01 -.154E-01 0.251E-01 0.275E-02 -.874E+01 0.169E+02 0.194E+02 0.980E+01 -.170E+02 -.197E+02 -.147E+01 0.128E+00 0.404E+00 -.143E-01 -.525E-02 -.261E-02 -.725E+01 0.691E+01 0.115E+02 0.925E+01 -.954E+01 -.122E+02 -.187E+01 0.240E+01 0.579E+00 -.576E-02 0.788E-02 -.411E-02 -.312E+01 -.131E+01 0.257E+01 0.304E+01 0.127E+01 -.247E+01 -.151E-02 0.129E-01 -.549E-02 0.211E-02 0.750E-03 -.305E-02 -.176E+02 -.634E+01 0.146E+02 0.195E+02 0.757E+01 -.161E+02 -.199E+01 -.131E+01 0.157E+01 -.156E-02 -.196E-02 -.542E-03 0.592E+01 0.167E-01 -.987E+01 -.616E+01 -.675E-01 0.926E+01 -.558E-01 0.696E-01 -.151E+00 0.528E-02 -.130E-02 -.362E-02 -.100E+01 0.760E+00 -.260E+01 0.120E+01 -.432E+00 0.238E+01 0.379E-01 0.105E+00 -.619E-02 -.217E-02 0.889E-03 -.333E-02 -.823E+01 -.167E+01 0.354E+01 0.808E+01 0.177E+01 -.352E+01 -.651E-01 0.107E+00 0.123E-01 -.880E-04 0.214E-02 -.129E-02 -.646E+01 -.211E+01 -.356E+01 0.639E+01 0.189E+01 0.363E+01 -.366E-01 -.928E-01 0.512E-01 -.280E-02 0.781E-03 0.395E-02 0.267E+01 0.237E+01 -.384E+01 -.273E+01 -.211E+01 0.373E+01 -.123E-01 0.446E-01 -.699E-02 0.225E-02 -.703E-03 0.170E-03 0.703E+01 0.208E+00 0.288E+01 -.675E+01 -.988E-01 -.280E+01 0.305E-01 -.258E-01 0.678E-01 -.391E-02 -.597E-02 0.407E-02 0.342E+01 -.716E+01 -.356E+01 -.390E+01 0.653E+01 0.341E+01 -.208E+00 -.411E+00 -.113E+00 0.301E-02 -.416E-02 0.563E-03 -.191E+01 -.236E+01 0.984E+00 0.161E+01 0.221E+01 -.133E+01 -.132E-01 -.608E-01 -.111E-01 0.507E-02 -.752E-03 -.121E-03 0.233E+01 -.208E+01 0.712E+01 -.248E+01 0.175E+01 -.683E+01 -.147E-01 -.634E-01 0.795E-01 0.213E-02 -.171E-02 0.348E-03 0.498E+01 0.678E+01 -.181E+02 -.451E+01 -.580E+01 0.161E+02 0.188E+00 0.294E+00 -.467E+00 0.131E-02 0.681E-02 -.109E-01 0.776E+01 -.147E+01 -.530E+01 -.747E+01 0.124E+01 0.500E+01 0.447E-01 -.762E-01 -.315E-01 0.262E-02 0.128E-02 0.105E-02 0.102E+02 0.632E+01 0.134E+01 -.100E+02 -.576E+01 -.117E+01 -.273E-01 0.142E+00 -.451E-01 0.378E-02 0.600E-02 0.149E-02 -.198E+01 0.201E+01 -.220E+00 0.200E+01 -.222E+01 0.445E+00 -.179E-01 0.671E-01 0.357E-01 0.315E-03 -.940E-03 0.106E-02 -.301E+01 0.499E+00 -.314E+01 0.290E+01 -.137E+00 0.311E+01 -.166E-01 0.411E-01 0.118E-01 -.150E-03 0.169E-02 0.280E-02 0.539E+01 0.159E+00 0.814E+01 -.565E+01 0.308E+00 -.787E+01 -.247E-01 0.320E-01 0.753E-01 0.265E-02 -.103E-02 0.222E-02 -.103E+01 0.291E+01 0.519E+01 0.124E+01 -.268E+01 -.500E+01 -.233E-02 -.154E-01 0.771E-02 0.197E-02 -.131E-02 -.136E-02 ----------------------------------------------------------------------------------------------- -.331E+01 0.413E+01 -.788E+01 -.322E-13 0.222E-14 -.160E-13 0.333E+01 -.413E+01 0.787E+01 -.376E-01 0.101E-01 0.951E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.69587 11.64044 7.22037 -0.805060 -1.355043 2.662220 14.81251 7.28706 9.68543 0.211641 -0.744394 -0.056745 7.02823 5.14940 5.36428 0.496032 -0.227862 0.003076 1.42412 3.92411 9.69775 -0.082112 0.805343 -0.397529 3.88966 0.84820 5.72363 0.021490 -0.122892 0.034517 6.96027 1.67197 10.14749 -0.719787 -0.745528 -0.194085 3.21667 0.06789 10.39743 -0.010834 0.137838 -0.103365 11.79544 0.55849 7.21299 1.468306 0.676650 0.669544 0.29157 8.92816 4.07467 0.302590 0.137079 0.090478 1.99809 5.52572 4.62677 -0.421131 0.012255 0.160822 1.20905 7.74920 3.75778 0.119847 -0.219205 -0.031458 7.57659 7.89809 2.07137 -0.075968 -0.022577 0.093850 4.97352 1.55087 4.86279 -0.130269 -0.078273 0.096525 12.47384 11.22065 10.10898 -0.289085 0.016956 -0.758274 1.75164 9.74832 0.48235 0.234495 0.433892 -0.225135 4.25738 8.88075 4.06724 -0.210209 0.212768 0.031873 4.02162 6.42739 8.86617 -0.104498 -0.315148 0.125547 10.09126 8.98489 10.06158 -0.072083 0.304564 -0.120080 14.62721 3.85552 6.09057 0.305312 0.077435 0.148889 12.80520 2.70707 7.99298 -0.685865 -1.037379 -0.260945 10.07352 3.99874 5.62444 -0.301677 -0.210688 -0.354537 11.72057 2.37513 3.94420 -0.158982 -0.395661 0.375961 0.24106 10.73698 8.96382 0.658788 1.281262 -2.559003 12.16533 4.51016 9.58886 0.339992 -0.307454 -0.336397 13.12311 9.58805 7.55126 0.116038 0.710849 0.121543 7.60615 10.28090 8.82431 -0.001864 -0.142199 0.261411 7.09124 7.53213 8.81154 -0.131825 0.404044 -0.019079 12.99429 -0.23357 3.88686 -0.278863 0.497367 0.345889 8.56438 2.07619 3.56903 0.205581 0.216001 0.194486 ----------------------------------------------------------------------------------- total drift: -0.011866 0.012735 -0.001738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -31.4496582111 eV energy without entropy= -31.1176393247 energy(sigma->0) = -31.33898525 d Force = 0.3455305E-01[ 0.824E-01,-0.133E-01] d Energy = 0.3493662E-01-0.384E-03 d Force =-0.2520093E+01[-0.283E+01,-0.221E+01] d Ewald =-0.2522726E+01 0.263E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.144E+01 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 158.6268 eigenvalue spectrum of G is936.1352304.9388 73.8191 73.8191 25.3996 0.5931 1.6696 5.6334 5.6334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2781594E+00 (-0.1214133E+02) number of electron 63.9999990 magnetization augmentation part -0.4633813 magnetization free energy = -0.311714918017E+02 energy without entropy= -0.308502114662E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4687473E+01 (-0.2489304E+01) number of electron 63.9999976 magnetization augmentation part -1.3771129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0754 0.0754 free energy = -0.358589644970E+02 energy without entropy= -0.357572076864E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.9103884E+00 (-0.1618713E+01) number of electron 63.9999981 magnetization augmentation part -0.5691875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0970 0.1401 0.0540 free energy = -0.349485760755E+02 energy without entropy= -0.349101422918E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1687903E+01 (-0.7671402E+00) number of electron 63.9999990 magnetization augmentation part -0.4250283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0866 0.1463 0.0757 0.0378 free energy = -0.332606731091E+02 energy without entropy= -0.331653815774E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 5) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.1855728E+01 (-0.1962284E+00) number of electron 63.9999992 magnetization augmentation part -0.5472249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1777 0.4860 0.1058 0.0836 0.0353 free energy = -0.314049455536E+02 energy without entropy= -0.310879629203E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1475365E+00 (-0.1102057E+00) number of electron 63.9999988 magnetization augmentation part -0.4027913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1734 0.5114 0.1439 0.1065 0.0700 0.0352 free energy = -0.315524820586E+02 energy without entropy= -0.312797266672E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 7) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.9416072E-01 (-0.7504801E-01) number of electron 63.9999993 magnetization augmentation part -0.8032909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1687 0.5387 0.2198 0.1171 0.0709 0.0351 0.0304 free energy = -0.316466427762E+02 energy without entropy= -0.313996632744E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2216446E+00 (-0.8339661E-01) number of electron 63.9999989 magnetization augmentation part -0.5489170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1722 0.4964 0.2935 0.1644 0.1154 0.0717 0.0352 0.0289 free energy = -0.314249981282E+02 energy without entropy= -0.310865552956E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 9) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.3054392E-01 (-0.1482434E-01) number of electron 63.9999990 magnetization augmentation part -0.5497909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1886 0.4634 0.4634 0.2475 0.1028 0.0975 0.0699 0.0352 0.0289 free energy = -0.314555420446E+02 energy without entropy= -0.311098645774E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3176125E-02 (-0.1499896E-01) number of electron 63.9999989 magnetization augmentation part -0.5470697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2152 0.6061 0.6061 0.2745 0.1311 0.1147 0.0735 0.0670 0.0352 0.0289 free energy = -0.314587181695E+02 energy without entropy= -0.311134956888E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 11) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) : 0.4165972E-02 (-0.6163390E-02) number of electron 63.9999991 magnetization augmentation part -0.5069821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2541 0.7991 0.7991 0.3096 0.1999 0.1330 0.0960 0.0755 0.0647 0.0352 0.0289 free energy = -0.314545521972E+02 energy without entropy= -0.311239741732E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1247577E-03 (-0.5094698E-02) number of electron 63.9999989 magnetization augmentation part -0.5624130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2850 0.9840 0.9840 0.3037 0.3037 0.1325 0.1325 0.0909 0.0754 0.0641 0.0352 0.0289 free energy = -0.314544274395E+02 energy without entropy= -0.311100535120E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1203436E-02 (-0.3460274E-02) number of electron 63.9999990 magnetization augmentation part -0.5397100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3273 1.2448 1.2448 0.3724 0.3724 0.1692 0.1272 0.1102 0.0352 0.0289 0.0833 0.0758 0.0638 free energy = -0.314532240035E+02 energy without entropy= -0.311109686718E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 14) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) : 0.1125150E-03 (-0.2479681E-02) number of electron 63.9999990 magnetization augmentation part -0.5622127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3314 1.3028 1.3028 0.4093 0.4093 0.1881 0.1745 0.1236 0.1111 0.0352 0.0289 0.0639 0.0831 0.0763 free energy = -0.314531114885E+02 energy without entropy= -0.311033570641E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 15) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1727825E-03 (-0.1155045E-02) number of electron 63.9999989 magnetization augmentation part -0.5708780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3549 1.7494 1.0630 0.6551 0.4056 0.2695 0.1783 0.1269 0.1269 0.0352 0.0289 0.1059 0.0639 0.0761 0.0833 free energy = -0.314532842710E+02 energy without entropy= -0.311009080487E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.8364528E-03 (-0.4824724E-03) number of electron 63.9999991 magnetization augmentation part -0.5567583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3886 2.0206 0.9912 0.9912 0.4611 0.2749 0.2749 0.1756 0.0352 0.0289 0.1235 0.1235 0.1043 0.0639 0.0761 0.0836 free energy = -0.314524478183E+02 energy without entropy= -0.311052107292E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3989701E-03 (-0.2259739E-03) number of electron 63.9999990 magnetization augmentation part -0.5479079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4022 2.1970 1.0386 1.0386 0.5353 0.3009 0.3009 0.2094 0.1719 0.0352 0.0289 0.1248 0.1248 0.1046 0.0639 0.0761 0.0835 free energy = -0.314528467884E+02 energy without entropy= -0.311093079712E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1169190E-03 (-0.1011759E-03) number of electron 63.9999990 magnetization augmentation part -0.5534636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4248 2.4256 1.0531 1.0531 0.6557 0.3709 0.3709 0.2882 0.1947 0.1684 0.0352 0.0289 0.1244 0.1244 0.0639 0.0761 0.0835 0.1046 free energy = -0.314527298694E+02 energy without entropy= -0.311064049443E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2347854E-03 (-0.6476698E-04) number of electron 63.9999990 magnetization augmentation part -0.5604779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4228 2.4909 1.0835 1.0835 0.6615 0.4315 0.3554 0.2820 0.2318 0.1748 0.1748 0.0352 0.0289 0.1244 0.1244 0.0639 0.0761 0.0835 0.1045 free energy = -0.314529646547E+02 energy without entropy= -0.311040073654E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 20) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2436092E-04 (-0.1844859E-04) number of electron 63.9999990 magnetization augmentation part -0.5585285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4386 2.5649 1.1657 1.1657 0.6389 0.6389 0.3500 0.3500 0.3064 0.1950 0.0352 0.0289 0.1714 0.0639 0.0761 0.0835 0.1244 0.1244 0.1045 0.1450 free energy = -0.314529890157E+02 energy without entropy= -0.311045822885E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1391406E-04 (-0.7529760E-05) number of electron 63.9999990 magnetization augmentation part -0.5587328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4738 2.7268 1.3650 1.3650 0.7527 0.7527 0.3826 0.3826 0.3293 0.2713 0.1956 0.0352 0.0289 0.1698 0.0639 0.0761 0.0835 0.1045 0.1243 0.1243 0.1410 free energy = -0.314530029297E+02 energy without entropy= -0.311048447270E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 22) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.2031979E-04 (-0.3188975E-05) number of electron 63.9999990 magnetization augmentation part -0.5579687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4839 2.8311 1.7161 1.1289 0.7935 0.7935 0.4494 0.3663 0.3663 0.3116 0.2601 0.1949 0.0352 0.0289 0.1698 0.0639 0.0761 0.0835 0.1045 0.1243 0.1243 0.1401 free energy = -0.314530232495E+02 energy without entropy= -0.311049006243E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 23) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.5087997E-05 (-0.1605323E-05) number of electron 63.9999990 magnetization augmentation part -0.5579687 magnetization free energy = -0.314530283375E+02 energy without entropy= -0.311050850371E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8169 2 -73.9378 3 -73.9825 4 -96.2733 5 -95.6880 6 -96.0233 7 -95.9680 8 -96.2991 9 -95.6270 10 -78.9029 11 -40.7778 12 -40.6033 13 -41.1083 14 -40.6043 15 -40.0765 16 -40.3389 17 -40.4224 18 -40.8514 19 -40.7875 20 -40.4321 21 -40.9040 22 -40.9797 23 -40.7285 24 -40.6376 25 -40.8763 26 -40.5173 27 -40.9393 28 -40.4351 29 -40.6069 E-fermi : -4.8006 XC(G=0): -3.2588 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6679 2.00000 2 -16.3411 2.00000 3 -16.2707 2.00000 4 -16.2591 2.00000 5 -12.6014 2.00000 6 -12.3498 2.00000 7 -11.6588 2.00000 8 -11.5903 2.00000 9 -11.4698 2.00000 10 -11.3586 2.00000 11 -7.2777 2.00000 12 -7.0395 2.00000 13 -6.6915 2.00000 14 -6.1371 2.00000 15 -5.8240 2.00000 16 -5.6818 2.00000 17 -5.5752 2.00000 18 -5.3064 2.00203 19 -5.2599 2.00547 20 -5.1747 2.02374 21 -5.1561 2.03061 22 -5.1141 2.04913 23 -5.0350 2.07000 24 -4.9800 2.02179 25 -4.9628 1.98550 26 -4.9079 1.77909 27 -4.9008 1.74089 28 -4.8744 1.57965 29 -4.8702 1.55105 30 -4.8604 1.48143 31 -4.8358 1.29299 32 -4.8163 1.13198 33 -4.7876 0.89033 34 -4.7710 0.75211 35 -4.7596 0.66087 36 -4.7438 0.54032 37 -4.7233 0.39647 38 -4.7012 0.26309 39 -4.6631 0.08890 40 -4.6526 0.05366 41 -4.6096 -0.03969 42 -4.5555 -0.07092 43 -4.5106 -0.05962 44 -4.4637 -0.03845 45 -4.3965 -0.01494 46 -4.3824 -0.01178 47 -4.3138 -0.00309 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6678 2.00000 2 -16.3411 2.00000 3 -16.2707 2.00000 4 -16.2591 2.00000 5 -12.6014 2.00000 6 -12.3497 2.00000 7 -11.6588 2.00000 8 -11.5903 2.00000 9 -11.4698 2.00000 10 -11.3586 2.00000 11 -7.2777 2.00000 12 -7.0395 2.00000 13 -6.6911 2.00000 14 -6.1409 2.00000 15 -5.8214 2.00000 16 -5.6827 2.00000 17 -5.5815 2.00000 18 -5.3162 2.00162 19 -5.2614 2.00532 20 -5.1834 2.02091 21 -5.1491 2.03349 22 -5.0935 2.05843 23 -5.0368 2.07029 24 -4.9765 2.01529 25 -4.9193 1.83404 26 -4.9092 1.78565 27 -4.8960 1.71401 28 -4.8801 1.61757 29 -4.8594 1.47442 30 -4.8473 1.38355 31 -4.8231 1.18918 32 -4.8148 1.11946 33 -4.7853 0.87050 34 -4.7848 0.86648 35 -4.7632 0.68965 36 -4.7310 0.44854 37 -4.7237 0.39914 38 -4.7062 0.29091 39 -4.6929 0.21879 40 -4.6562 0.06536 41 -4.6404 0.01945 42 -4.5609 -0.07070 43 -4.5028 -0.05626 44 -4.4754 -0.04373 45 -4.3992 -0.01562 46 -4.3737 -0.01010 47 -4.3187 -0.00344 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6678 2.00000 2 -16.3411 2.00000 3 -16.2707 2.00000 4 -16.2591 2.00000 5 -12.6014 2.00000 6 -12.3498 2.00000 7 -11.6588 2.00000 8 -11.5903 2.00000 9 -11.4698 2.00000 10 -11.3586 2.00000 11 -7.2776 2.00000 12 -7.0394 2.00000 13 -6.6911 2.00000 14 -6.1367 2.00000 15 -5.8274 2.00000 16 -5.6797 2.00000 17 -5.5749 2.00000 18 -5.2962 2.00256 19 -5.2642 2.00502 20 -5.1734 2.02419 21 -5.1492 2.03344 22 -5.1102 2.05096 23 -5.0423 2.07083 24 -5.0043 2.05387 25 -4.9520 1.95631 26 -4.9161 1.81938 27 -4.8962 1.71550 28 -4.8803 1.61850 29 -4.8686 1.54011 30 -4.8645 1.51101 31 -4.8402 1.32760 32 -4.8140 1.11304 33 -4.7867 0.88238 34 -4.7679 0.72737 35 -4.7515 0.59765 36 -4.7213 0.38383 37 -4.7089 0.30713 38 -4.7012 0.26295 39 -4.6639 0.09179 40 -4.6601 0.07839 41 -4.6097 -0.03945 42 -4.5670 -0.06985 43 -4.5153 -0.06153 44 -4.4621 -0.03776 45 -4.3964 -0.01493 46 -4.3859 -0.01252 47 -4.3159 -0.00324 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6677 2.00000 2 -16.3411 2.00000 3 -16.2706 2.00000 4 -16.2591 2.00000 5 -12.6014 2.00000 6 -12.3497 2.00000 7 -11.6589 2.00000 8 -11.5903 2.00000 9 -11.4698 2.00000 10 -11.3586 2.00000 11 -7.2776 2.00000 12 -7.0394 2.00000 13 -6.6908 2.00000 14 -6.1404 2.00000 15 -5.8248 2.00000 16 -5.6809 2.00000 17 -5.5814 2.00000 18 -5.3061 2.00205 19 -5.2658 2.00486 20 -5.1771 2.02293 21 -5.1414 2.03678 22 -5.0991 2.05598 23 -5.0328 2.06956 24 -4.9995 2.04912 25 -4.9251 1.85971 26 -4.9026 1.75098 27 -4.8933 1.69865 28 -4.8745 1.58061 29 -4.8690 1.54297 30 -4.8466 1.37805 31 -4.8323 1.26427 32 -4.8140 1.11297 33 -4.7853 0.87037 34 -4.7613 0.67407 35 -4.7591 0.65667 36 -4.7431 0.53481 37 -4.7257 0.41269 38 -4.7024 0.26957 39 -4.6869 0.18924 40 -4.6538 0.05759 41 -4.6427 0.02542 42 -4.5647 -0.07024 43 -4.5035 -0.05657 44 -4.4735 -0.04284 45 -4.3959 -0.01479 46 -4.3805 -0.01139 47 -4.3185 -0.00342 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.919 16.715 -0.000 0.001 -0.000 0.001 -0.001 0.000 16.715 20.074 -0.000 0.001 -0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.342 0.000 0.001 -10.182 0.001 0.001 0.001 0.001 0.000 -7.351 -0.004 0.001 -10.195 -0.007 -0.000 -0.000 0.001 -0.004 -7.344 0.001 -0.007 -10.185 0.001 0.001 -10.182 0.001 0.001 -13.472 0.001 0.002 -0.001 -0.002 0.001 -10.195 -0.007 0.001 -13.493 -0.010 0.000 0.000 0.001 -0.007 -10.185 0.002 -0.010 -13.477 total augmentation occupancy for first ion, spin component: 1 2.709 -0.378 -0.083 0.184 -0.019 0.009 -0.021 0.002 -0.378 0.121 0.114 -0.247 0.036 -0.010 0.021 -0.004 -0.083 0.114 1.119 -0.058 0.026 -0.025 0.030 -0.010 0.184 -0.247 -0.058 1.138 -0.067 0.030 -0.077 0.012 -0.019 0.036 0.026 -0.067 1.081 -0.010 0.012 -0.017 0.009 -0.010 -0.025 0.030 -0.010 0.002 -0.003 0.001 -0.021 0.021 0.030 -0.077 0.012 -0.003 0.006 -0.001 0.002 -0.004 -0.010 0.012 -0.017 0.001 -0.001 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -283.05157 29.40032 -318.91142 -34.78092 -48.96106 -22.49230 Hartree 302.20941 594.00088 282.86138 -26.21536 -37.24465 -11.15206 E(xc) -193.81604 -193.51689 -193.76781 0.06714 -0.15466 -0.03242 Local -651.15449 -1259.11212 -585.28908 61.39722 85.33844 39.08754 n-local 169.56433 168.17792 164.01612 -0.43480 0.26365 -3.85051 augment -34.17092 -33.95771 -32.73415 -0.08249 0.04502 0.95913 Kinetic 663.24641 661.06132 656.23851 -0.79787 3.19316 -1.65035 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.7035799 -28.4769882 -22.1171559 -0.8470934 2.4799009 0.8690303 in kB -16.0986036 -21.1227708 -16.4053731 -0.6283305 1.8394634 0.6446021 external PRESSURE = -17.8755825 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.263E+01 -.426E+01 0.116E+02 -.139E+01 0.764E+01 -.186E+02 -.187E+01 -.493E+01 0.105E+02 -.137E-01 -.619E-02 0.630E-03 0.166E+02 0.452E+01 -.200E+02 -.171E+02 -.320E+01 0.200E+02 0.601E+00 -.200E+01 -.799E-01 -.670E-02 0.664E-02 -.868E-02 -.195E+02 -.968E+01 0.759E+01 0.190E+02 0.101E+02 -.776E+01 0.943E+00 -.581E+00 0.164E+00 0.140E-01 -.319E-02 0.360E-02 -.309E+01 -.128E+01 -.192E+02 0.298E+01 0.858E+00 0.198E+02 0.509E-02 0.965E+00 -.990E+00 -.899E-02 0.164E-02 -.297E-02 -.114E+02 0.100E+02 0.657E+01 0.871E+01 -.117E+02 -.454E+01 0.261E+01 0.151E+01 -.191E+01 0.199E-03 -.464E-02 0.234E-02 -.150E+02 -.325E+01 -.135E+02 0.160E+02 0.446E+01 0.139E+02 -.149E+01 -.186E+01 -.645E+00 0.796E-02 -.102E-02 -.172E-02 -.184E+02 0.361E+01 -.248E+02 0.185E+02 -.337E+01 0.249E+02 -.358E+00 -.113E+00 -.324E+00 -.320E-02 -.296E-02 -.151E-02 0.263E+02 0.572E+00 0.298E+01 -.296E+02 -.122E+01 -.392E+01 0.484E+01 0.103E+01 0.133E+01 -.326E-03 -.341E-02 0.796E-03 0.286E+02 -.181E+02 0.164E+02 -.307E+02 0.198E+02 -.160E+02 0.244E+01 -.155E+01 -.319E+00 -.108E-01 0.107E-01 0.492E-02 -.816E+01 0.167E+02 0.189E+02 0.915E+01 -.168E+02 -.192E+02 -.134E+01 0.170E+00 0.353E+00 -.181E-01 -.241E-02 0.132E-01 -.733E+01 0.685E+01 0.110E+02 0.935E+01 -.942E+01 -.116E+02 -.191E+01 0.237E+01 0.550E+00 -.406E-02 0.650E-02 -.303E-03 -.312E+01 -.134E+01 0.255E+01 0.304E+01 0.131E+01 -.246E+01 -.828E-03 0.133E-01 -.530E-02 0.183E-02 0.822E-03 0.721E-03 -.177E+02 -.612E+01 0.147E+02 0.197E+02 0.745E+01 -.164E+02 -.205E+01 -.132E+01 0.163E+01 0.205E-02 -.938E-03 0.363E-03 0.641E+01 -.427E+00 -.997E+01 -.662E+01 0.291E+00 0.932E+01 -.537E-01 0.537E-01 -.140E+00 -.670E-03 0.180E-03 -.371E-03 -.119E+01 0.630E+00 -.259E+01 0.135E+01 -.313E+00 0.239E+01 0.292E-01 0.104E+00 -.419E-02 -.180E-02 0.873E-03 -.151E-02 -.810E+01 -.193E+01 0.352E+01 0.797E+01 0.201E+01 -.350E+01 -.604E-01 0.106E+00 0.115E-01 0.870E-03 0.260E-02 0.553E-03 -.586E+01 -.176E+01 -.364E+01 0.596E+01 0.164E+01 0.369E+01 -.123E-01 -.744E-01 0.463E-01 -.136E-02 0.315E-03 0.429E-03 0.257E+01 0.226E+01 -.391E+01 -.271E+01 -.204E+01 0.378E+01 -.188E-01 0.417E-01 -.913E-02 0.231E-02 0.172E-02 -.719E-03 0.662E+01 -.675E-01 0.316E+01 -.643E+01 0.107E+00 -.298E+01 0.212E-01 -.325E-01 0.806E-01 -.339E-02 -.147E-02 0.196E-02 0.384E+01 -.570E+01 -.302E+01 -.426E+01 0.525E+01 0.287E+01 -.156E+00 -.279E+00 -.703E-01 -.237E-03 -.898E-03 -.638E-03 -.150E+01 -.269E+01 0.974E+00 0.133E+01 0.248E+01 -.132E+01 0.129E-02 -.725E-01 -.943E-02 0.983E-04 -.944E-03 0.329E-03 0.210E+01 -.204E+01 0.718E+01 -.228E+01 0.180E+01 -.682E+01 -.234E-01 -.552E-01 0.870E-01 -.254E-03 -.181E-02 0.190E-03 0.605E+01 0.901E+01 -.220E+02 -.555E+01 -.788E+01 0.196E+02 0.256E+00 0.423E+00 -.744E+00 -.228E-02 -.138E-02 -.451E-03 0.760E+01 -.114E+01 -.510E+01 -.729E+01 0.927E+00 0.481E+01 0.428E-01 -.706E-01 -.257E-01 0.385E-03 -.442E-03 -.608E-03 0.965E+01 0.666E+01 0.132E+01 -.966E+01 -.594E+01 -.106E+01 -.617E-01 0.182E+00 -.324E-01 -.135E-04 0.163E-03 0.330E-03 -.167E+01 0.201E+01 -.332E+00 0.174E+01 -.215E+01 0.573E+00 -.592E-02 0.763E-01 0.333E-01 0.230E-02 0.144E-02 -.715E-03 -.320E+01 0.176E+00 -.323E+01 0.298E+01 0.785E-01 0.320E+01 -.291E-01 0.239E-01 0.120E-01 0.219E-02 0.413E-03 -.638E-03 0.521E+01 -.172E+00 0.794E+01 -.547E+01 0.566E+00 -.762E+01 -.244E-01 0.175E-01 0.795E-01 -.139E-02 0.301E-04 0.546E-03 -.122E+01 0.284E+01 0.521E+01 0.137E+01 -.262E+01 -.504E+01 -.896E-02 -.199E-01 0.663E-02 0.207E-02 -.115E-02 0.729E-03 ----------------------------------------------------------------------------------------------- -.225E+01 0.589E+01 -.961E+01 -.386E-13 -.666E-14 0.622E-14 0.230E+01 -.588E+01 0.960E+01 -.409E-01 0.123E-02 0.108E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.71254 11.59974 7.32517 -0.650482 -1.561264 3.484610 14.81914 7.31977 9.72257 0.172881 -0.672840 -0.036724 6.98999 5.14779 5.35053 0.419139 -0.211779 -0.003758 1.39783 3.84215 9.69995 -0.115852 0.540303 -0.383103 3.89658 0.86889 5.72151 -0.109214 -0.167500 0.114516 7.03937 1.75460 10.15229 -0.542390 -0.656753 -0.219413 3.13570 0.01912 10.36220 -0.284615 0.127718 -0.211733 11.62937 0.51362 7.13322 1.465638 0.373176 0.395443 0.26439 8.92500 4.06040 0.328953 0.108323 0.044566 2.04545 5.53195 4.60717 -0.372023 0.041635 0.137150 1.20616 7.75952 3.75664 0.099947 -0.192784 -0.044317 7.58463 7.90027 2.06167 -0.078474 -0.021111 0.093058 4.97588 1.55064 4.86430 0.025749 0.003902 -0.000496 12.59105 11.09573 10.02837 -0.261754 -0.083378 -0.797788 1.72651 9.70424 0.51352 0.186938 0.422557 -0.208929 4.26866 8.85990 4.06297 -0.192451 0.192370 0.028406 4.06745 6.48217 8.85309 0.090950 -0.195827 0.092504 10.06048 8.94061 10.06580 -0.153013 0.264000 -0.137764 14.61102 3.84434 6.11602 0.208517 0.004756 0.266253 12.87631 2.76985 7.95898 -0.575936 -0.721619 -0.221580 10.11593 4.00310 5.66471 -0.169321 -0.280388 -0.358780 11.74063 2.40688 3.93659 -0.209192 -0.304090 0.449801 0.33306 10.81849 8.90451 0.754550 1.544710 -3.216450 12.13322 4.56897 9.64732 0.347446 -0.281645 -0.322234 13.00227 9.69001 7.67088 -0.075833 0.900688 0.227643 7.62340 10.28713 8.80312 0.067229 -0.063264 0.274533 7.07658 7.47304 8.81431 -0.245321 0.278573 -0.018526 13.02259 -0.26875 3.85478 -0.277902 0.411538 0.395672 8.53318 2.08015 3.56437 0.145837 0.199988 0.177436 ----------------------------------------------------------------------------------- total drift: 0.008179 0.015632 -0.007570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -31.4530283375 eV energy without entropy= -31.1050850371 energy(sigma->0) = -31.33704724 d Force = 0.5733990E-02[ 0.221E+00,-0.210E+00] d Energy = 0.3370126E-02 0.236E-02 d Force = 0.2878465E+01[ 0.156E+01, 0.420E+01] d Ewald = 0.2911416E+01-0.330E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.183E+01 g(Stress)= 0.000E+00 retain information from N= 6 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 168.9656 eigenvalue spectrum of G is903.2145 40.3278 40.3278 0.7203 6.7882 22.4148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4260303E+01 (-0.5271377E+02) number of electron 63.9999976 magnetization augmentation part -0.7174447 magnetization free energy = -0.271927199723E+02 energy without entropy= -0.268553482799E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.3357777E+02 (-0.2092189E+02) number of electron 63.9999963 magnetization augmentation part -1.0337353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2782 0.2782 free energy = -0.607704861752E+02 energy without entropy= -0.607634184246E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.1152986E+02 (-0.1125409E+02) number of electron 63.9999977 magnetization augmentation part 0.2182451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2519 0.3431 0.1608 free energy = -0.492406281607E+02 energy without entropy= -0.491346529207E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) : 0.1056598E+02 (-0.3110589E+01) number of electron 63.9999955 magnetization augmentation part 0.1382455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1995 0.2507 0.2507 0.0969 free energy = -0.386746519102E+02 energy without entropy= -0.386475734706E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.6124827E+01 (-0.7904765E+00) number of electron 63.9999969 magnetization augmentation part 0.5888480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1537 0.2235 0.2235 0.1015 0.0662 free energy = -0.325498244393E+02 energy without entropy= -0.326644975616E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 6) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) : 0.1475444E+01 (-0.2766529E+00) number of electron 63.9999967 magnetization augmentation part 0.0148643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2473 0.3702 0.3702 0.3363 0.1201 0.0395 free energy = -0.310743807370E+02 energy without entropy= -0.308585305092E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1554543E+01 (-0.1273214E+01) number of electron 63.9999994 magnetization augmentation part -1.2342399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2457 0.5048 0.5048 0.1476 0.1393 0.1393 0.0386 free energy = -0.326289232860E+02 energy without entropy= -0.326732429330E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7853470E+00 (-0.8240515E+00) number of electron 63.9999983 magnetization augmentation part -1.7047681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2226 0.4297 0.4297 0.2056 0.2056 0.1246 0.1246 0.0388 free energy = -0.318435762754E+02 energy without entropy= -0.317347099745E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2010811E+01 (-0.4081183E+00) number of electron 63.9999993 magnetization augmentation part -0.4536351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2104 0.4185 0.3399 0.3399 0.1767 0.1767 0.1143 0.0388 0.0783 free energy = -0.298327651281E+02 energy without entropy= -0.297690268068E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4797306E+00 (-0.2635450E+00) number of electron 63.9999963 magnetization augmentation part -0.6171003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2063 0.4027 0.4027 0.3266 0.1809 0.1809 0.1531 0.0388 0.0926 0.0785 free energy = -0.293530345572E+02 energy without entropy= -0.289671960756E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2238699E-01 (-0.1044034E+00) number of electron 63.9999977 magnetization augmentation part -0.2862728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2199 0.4843 0.4843 0.2650 0.1734 0.1734 0.1976 0.1976 0.1139 0.0388 0.0700 free energy = -0.293754215438E+02 energy without entropy= -0.290876192645E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.4128841E-01 (-0.9865611E-02) number of electron 63.9999977 magnetization augmentation part -0.3020502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2744 0.7518 0.7518 0.2786 0.2786 0.1883 0.1883 0.2092 0.1551 0.1072 0.0388 0.0711 free energy = -0.293341331372E+02 energy without entropy= -0.290356216499E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.9901253E-01 (-0.1814779E-01) number of electron 63.9999972 magnetization augmentation part -0.1655214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2964 0.9309 0.9309 0.1923 0.1923 0.2833 0.2515 0.2515 0.2022 0.0388 0.1061 0.1061 0.0707 free energy = -0.294331456685E+02 energy without entropy= -0.291961677380E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3919747E-01 (-0.1419202E-01) number of electron 63.9999975 magnetization augmentation part -0.1737253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3185 1.0988 1.0988 0.3023 0.3023 0.2578 0.2578 0.1892 0.1892 0.0388 0.0709 0.1241 0.1050 0.1050 free energy = -0.293939482008E+02 energy without entropy= -0.291386163030E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1369713E+00 (-0.1792765E-01) number of electron 63.9999974 magnetization augmentation part -0.3393955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3315 1.2096 1.2096 0.3525 0.3525 0.1878 0.1878 0.2538 0.2538 0.1923 0.0388 0.1281 0.0709 0.1073 0.0956 free energy = -0.292569768686E+02 energy without entropy= -0.289327972992E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1333532E-01 (-0.4065944E-01) number of electron 63.9999968 magnetization augmentation part -0.6469945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3262 1.2437 1.2437 0.3482 0.3482 0.2658 0.2658 0.1884 0.1884 0.2268 0.0388 0.1325 0.1325 0.0708 0.1052 0.0948 free energy = -0.292436415484E+02 energy without entropy= -0.288211662510E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 17) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) : 0.1344054E-01 (-0.1537052E-02) number of electron 63.9999969 magnetization augmentation part -0.6414939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3286 1.2533 1.2533 0.4073 0.4073 0.2802 0.2802 0.1873 0.1873 0.2401 0.1637 0.1637 0.0388 0.0708 0.1226 0.1075 0.0944 free energy = -0.292302010108E+02 energy without entropy= -0.288090000624E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2860775E-02 (-0.1335049E-02) number of electron 63.9999970 magnetization augmentation part -0.6362859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3598 1.3390 1.3390 0.6005 0.6005 0.3239 0.3239 0.1875 0.1875 0.2408 0.2408 0.0388 0.1562 0.1330 0.1330 0.0708 0.1066 0.0943 free energy = -0.292330617860E+02 energy without entropy= -0.288176523363E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 19) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1534988E-02 (-0.2473611E-01) number of electron 63.9999974 magnetization augmentation part -0.4938006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3689 1.4274 1.4274 0.6789 0.6789 0.3401 0.3401 0.2617 0.2617 0.1875 0.1875 0.1596 0.1596 0.0388 0.1302 0.0708 0.1065 0.0948 0.0891 free energy = -0.292315267977E+02 energy without entropy= -0.288610351349E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 20) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2851470E-01 (-0.6951706E-02) number of electron 63.9999978 magnetization augmentation part -0.4214226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4015 1.6104 1.6104 0.7198 0.7198 0.4798 0.4798 0.2814 0.2814 0.1875 0.1875 0.1954 0.1954 0.0388 0.0708 0.1314 0.1264 0.0948 0.1119 0.1059 free energy = -0.292600414962E+02 energy without entropy= -0.289249963508E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 21) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2715916E-01 (-0.2997488E-01) number of electron 63.9999974 magnetization augmentation part -0.5387700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3959 1.6444 1.6444 0.7404 0.7404 0.4880 0.4880 0.2900 0.2900 0.1875 0.1875 0.2092 0.2092 0.0388 0.1389 0.1322 0.1322 0.0708 0.1065 0.0943 0.0851 free energy = -0.292872006537E+02 energy without entropy= -0.289377655707E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 22) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) : 0.5700740E-01 (-0.3634840E-02) number of electron 63.9999975 magnetization augmentation part -0.5497185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4196 2.1669 1.2831 0.7991 0.7991 0.5988 0.5988 0.3239 0.3239 0.1875 0.1875 0.2591 0.2591 0.0388 0.1798 0.1798 0.0708 0.1281 0.1281 0.1066 0.0960 0.0960 free energy = -0.292301932534E+02 energy without entropy= -0.288623250357E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 23) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4086310E-02 (-0.4856237E-02) number of electron 63.9999977 magnetization augmentation part -0.6016853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4293 2.3637 1.0847 0.9444 0.9444 0.6203 0.6203 0.3638 0.3638 0.2698 0.2698 0.1875 0.1875 0.1994 0.1994 0.0388 0.1625 0.0708 0.1280 0.1280 0.1065 0.0954 0.0954 free energy = -0.292261069431E+02 energy without entropy= -0.288393788021E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 24) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8789330E-02 (-0.1416335E-02) number of electron 63.9999974 magnetization augmentation part -0.6349293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4467 2.4245 1.1482 1.1482 1.0305 0.6323 0.6323 0.4218 0.4218 0.2849 0.2849 0.1875 0.1875 0.2259 0.2259 0.0388 0.1776 0.1776 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292348962733E+02 energy without entropy= -0.288327424067E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 25) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.6449817E-04 (-0.4233261E-03) number of electron 63.9999974 magnetization augmentation part -0.5995680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4622 2.5711 1.2586 1.2586 0.9149 0.6695 0.6695 0.5022 0.5022 0.3040 0.3040 0.1875 0.1875 0.2624 0.2624 0.2222 0.0388 0.1829 0.1694 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292349607715E+02 energy without entropy= -0.288428481532E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 26) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3874181E-02 (-0.5249626E-03) number of electron 63.9999974 magnetization augmentation part -0.6038764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4666 2.4955 1.3197 1.3197 0.8867 0.6648 0.6648 0.6323 0.6323 0.1875 0.1875 0.3185 0.3185 0.2864 0.2864 0.2255 0.2255 0.0388 0.1776 0.1720 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292310865905E+02 energy without entropy= -0.288331370527E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 27) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1085519E-02 (-0.1072609E-02) number of electron 63.9999974 magnetization augmentation part -0.5698115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4919 2.5879 1.5641 1.5641 0.8993 0.7127 0.7127 0.6414 0.6414 0.3841 0.3841 0.2898 0.2898 0.1875 0.1875 0.2555 0.2555 0.2159 0.0388 0.1830 0.1700 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292300010715E+02 energy without entropy= -0.288381913816E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 28) --------------------------------------- eigenvalue-minimisations : 502 total energy-change (2. order) :-0.5071470E-02 (-0.3057215E-03) number of electron 63.9999974 magnetization augmentation part -0.5871070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5173 2.6461 1.8295 1.8295 0.8914 0.8209 0.8209 0.6375 0.6375 0.4264 0.4264 0.1875 0.1875 0.2971 0.2971 0.2863 0.2863 0.2304 0.0388 0.2112 0.1829 0.1702 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292350725411E+02 energy without entropy= -0.288384900189E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 29) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.9952482E-03 (-0.1481287E-03) number of electron 63.9999974 magnetization augmentation part -0.5697570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5373 2.7592 2.0280 2.0280 0.8927 0.8927 0.7727 0.6448 0.6448 0.4977 0.4977 0.3421 0.3421 0.1875 0.1875 0.2919 0.2919 0.2573 0.2573 0.0388 0.2122 0.1831 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292340772929E+02 energy without entropy= -0.288433865366E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 30) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.5993846E-04 (-0.6050978E-04) number of electron 63.9999974 magnetization augmentation part -0.5684536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5373 2.7102 2.0827 2.0827 0.9311 0.9311 0.6485 0.6485 0.6422 0.5820 0.5820 0.3750 0.3750 0.2926 0.2926 0.1875 0.1875 0.2786 0.2786 0.2450 0.0388 0.2125 0.1829 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292340173544E+02 energy without entropy= -0.288422219457E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 31) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1950319E-03 (-0.6120284E-04) number of electron 63.9999974 magnetization augmentation part -0.5634779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5642 2.8060 2.2599 2.2599 1.0138 1.0138 0.6468 0.6468 0.7331 0.6705 0.6705 0.4092 0.4092 0.1875 0.1875 0.2935 0.2935 0.3304 0.3304 0.2743 0.2607 0.0388 0.2123 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292342123863E+02 energy without entropy= -0.288432704384E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 32) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.3108039E-03 (-0.1277839E-04) number of electron 63.9999974 magnetization augmentation part -0.5622021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5780 2.7911 2.3626 2.3626 1.1445 1.1445 0.8130 0.7026 0.7026 0.6475 0.6475 0.4066 0.4066 0.3853 0.3853 0.1875 0.1875 0.2932 0.2932 0.2866 0.2866 0.2525 0.0388 0.2123 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292345231903E+02 energy without entropy= -0.288436770813E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 33) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.5408532E-04 (-0.1163876E-04) number of electron 63.9999974 magnetization augmentation part -0.5575719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5936 2.9161 2.3925 2.3925 1.3017 1.3017 0.7406 0.7406 0.6469 0.6469 0.7097 0.6646 0.4039 0.4039 0.1875 0.1875 0.3604 0.3604 0.2933 0.2933 0.2838 0.2838 0.2535 0.0388 0.2122 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292345772756E+02 energy without entropy= -0.288451061397E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 34) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.3516475E-04 (-0.7385251E-05) number of electron 63.9999974 magnetization augmentation part -0.5597592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6053 3.0341 2.4846 2.4846 1.3361 1.3361 0.8170 0.8170 0.6466 0.6466 0.7019 0.7019 0.4266 0.4266 0.3905 0.3905 0.1875 0.1875 0.2933 0.2933 0.3044 0.3044 0.2814 0.2554 0.0388 0.2122 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292346124403E+02 energy without entropy= -0.288443173335E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 35) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) : 0.1218585E-04 (-0.4509422E-05) number of electron 63.9999974 magnetization augmentation part -0.5586278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6080 3.1953 2.2771 2.2771 1.4264 1.4264 0.9770 0.9770 0.6467 0.6467 0.7091 0.7091 0.4720 0.4720 0.3929 0.3929 0.1875 0.1875 0.2933 0.2933 0.3305 0.3305 0.2850 0.2850 0.2544 0.0388 0.2122 0.1830 0.1701 0.0708 0.1281 0.1281 0.1066 0.0956 0.0956 free energy = -0.292346002545E+02 energy without entropy= -0.288447016101E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 36) --------------------------------------- eigenvalue-minimisations : 202 total energy-change (2. order) :-0.6607409E-05 (-0.1165540E-05) number of electron 63.9999974 magnetization augmentation part -0.5586278 magnetization free energy = -0.292346068619E+02 energy without entropy= -0.288446053110E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.9147 2 -73.9569 3 -73.9844 4 -96.2852 5 -95.7156 6 -96.0530 7 -95.9569 8 -96.3808 9 -95.6386 10 -78.9033 11 -40.7444 12 -40.6189 13 -41.1272 14 -40.4117 15 -40.1209 16 -40.3910 17 -40.4830 18 -40.8869 19 -40.7696 20 -40.7951 21 -40.9501 22 -40.9967 23 -41.0902 24 -40.7312 25 -40.5065 26 -40.4349 27 -40.9350 28 -40.3547 29 -40.5803 E-fermi : -4.8131 XC(G=0): -3.2772 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6726 2.00000 2 -16.2808 2.00000 3 -16.2775 2.00000 4 -16.2737 2.00000 5 -12.6078 2.00000 6 -12.3278 2.00000 7 -11.6901 2.00000 8 -11.6100 2.00000 9 -11.5233 2.00000 10 -11.3349 2.00000 11 -7.2807 2.00000 12 -7.0263 2.00000 13 -6.1897 2.00000 14 -6.0473 2.00000 15 -5.7214 2.00000 16 -5.5657 2.00000 17 -5.4133 2.00019 18 -5.3126 2.00234 19 -5.2506 2.00834 20 -5.1589 2.03462 21 -5.1480 2.03937 22 -5.0938 2.06329 23 -5.0136 2.05070 24 -4.9870 2.01149 25 -4.9635 1.95348 26 -4.9279 1.81581 27 -4.8988 1.65633 28 -4.8879 1.58623 29 -4.8796 1.52983 30 -4.8647 1.42048 31 -4.8372 1.20236 32 -4.8270 1.11694 33 -4.8026 0.91111 34 -4.7737 0.67358 35 -4.7684 0.63195 36 -4.7611 0.57593 37 -4.7469 0.47254 38 -4.7183 0.28883 39 -4.6869 0.13308 40 -4.6694 0.06760 41 -4.6449 0.00036 42 -4.5466 -0.06785 43 -4.5186 -0.05773 44 -4.4389 -0.02369 45 -4.4118 -0.01566 46 -4.4080 -0.01470 47 -4.3647 -0.00677 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6725 2.00000 2 -16.2808 2.00000 3 -16.2774 2.00000 4 -16.2738 2.00000 5 -12.6078 2.00000 6 -12.3278 2.00000 7 -11.6901 2.00000 8 -11.6100 2.00000 9 -11.5233 2.00000 10 -11.3349 2.00000 11 -7.2807 2.00000 12 -7.0263 2.00000 13 -6.1895 2.00000 14 -6.0509 2.00000 15 -5.7183 2.00000 16 -5.5726 2.00000 17 -5.4164 2.00017 18 -5.3133 2.00231 19 -5.2482 2.00872 20 -5.1641 2.03245 21 -5.1549 2.03633 22 -5.0846 2.06641 23 -5.0196 2.05633 24 -4.9632 1.95236 25 -4.9176 1.76431 26 -4.9132 1.74045 27 -4.9006 1.66770 28 -4.8854 1.56933 29 -4.8723 1.47761 30 -4.8675 1.44194 31 -4.8353 1.18678 32 -4.8067 0.94562 33 -4.8054 0.93479 34 -4.7791 0.71643 35 -4.7764 0.69513 36 -4.7634 0.59335 37 -4.7588 0.55866 38 -4.7305 0.36243 39 -4.7124 0.25565 40 -4.6772 0.09503 41 -4.6633 0.04832 42 -4.5463 -0.06774 43 -4.5095 -0.05370 44 -4.4471 -0.02662 45 -4.4150 -0.01649 46 -4.4005 -0.01298 47 -4.3698 -0.00748 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6725 2.00000 2 -16.2808 2.00000 3 -16.2775 2.00000 4 -16.2737 2.00000 5 -12.6078 2.00000 6 -12.3278 2.00000 7 -11.6901 2.00000 8 -11.6100 2.00000 9 -11.5233 2.00000 10 -11.3349 2.00000 11 -7.2806 2.00000 12 -7.0262 2.00000 13 -6.1893 2.00000 14 -6.0497 2.00000 15 -5.7230 2.00000 16 -5.5655 2.00000 17 -5.4049 2.00023 18 -5.2989 2.00316 19 -5.2563 2.00749 20 -5.1700 2.03009 21 -5.1389 2.04346 22 -5.0830 2.06690 23 -5.0219 2.05823 24 -5.0041 2.03958 25 -4.9624 1.95018 26 -4.9234 1.79384 27 -4.9056 1.69764 28 -4.8929 1.61942 29 -4.8783 1.52020 30 -4.8669 1.43721 31 -4.8491 1.29903 32 -4.8159 1.02346 33 -4.8054 0.93460 34 -4.7769 0.69894 35 -4.7597 0.56562 36 -4.7460 0.46569 37 -4.7384 0.41375 38 -4.7109 0.24777 39 -4.6934 0.16117 40 -4.6685 0.06450 41 -4.6417 -0.00639 42 -4.5500 -0.06867 43 -4.5207 -0.05859 44 -4.4453 -0.02596 45 -4.4137 -0.01615 46 -4.4077 -0.01463 47 -4.3668 -0.00706 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6724 2.00000 2 -16.2808 2.00000 3 -16.2774 2.00000 4 -16.2737 2.00000 5 -12.6078 2.00000 6 -12.3278 2.00000 7 -11.6901 2.00000 8 -11.6100 2.00000 9 -11.5233 2.00000 10 -11.3349 2.00000 11 -7.2806 2.00000 12 -7.0262 2.00000 13 -6.1890 2.00000 14 -6.0536 2.00000 15 -5.7196 2.00000 16 -5.5728 2.00000 17 -5.4123 2.00019 18 -5.2939 2.00352 19 -5.2532 2.00794 20 -5.1627 2.03303 21 -5.1443 2.04102 22 -5.0977 2.06180 23 -5.0180 2.05492 24 -4.9703 1.97266 25 -4.9421 1.87823 26 -4.9117 1.73227 27 -4.9019 1.67561 28 -4.8812 1.54075 29 -4.8706 1.46470 30 -4.8652 1.42437 31 -4.8427 1.24708 32 -4.8169 1.03218 33 -4.8063 0.94233 34 -4.7789 0.71492 35 -4.7717 0.65782 36 -4.7644 0.60078 37 -4.7319 0.37130 38 -4.7212 0.30563 39 -4.7102 0.24396 40 -4.6796 0.10406 41 -4.6636 0.04928 42 -4.5480 -0.06819 43 -4.5131 -0.05530 44 -4.4516 -0.02829 45 -4.4110 -0.01546 46 -4.4065 -0.01435 47 -4.3701 -0.00752 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.933 16.732 -0.000 0.001 -0.000 0.000 -0.000 -0.000 16.732 20.095 -0.000 0.001 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -7.352 0.005 -0.002 -10.198 0.008 -0.003 0.001 0.001 0.005 -7.366 0.000 0.008 -10.218 0.000 -0.000 -0.000 -0.002 0.000 -7.351 -0.003 0.000 -10.195 0.000 0.000 -10.198 0.008 -0.003 -13.497 0.012 -0.004 -0.000 -0.000 0.008 -10.218 0.000 0.012 -13.529 0.000 -0.000 -0.000 -0.003 0.000 -10.195 -0.004 0.000 -13.494 total augmentation occupancy for first ion, spin component: 1 2.631 -0.305 -0.013 0.037 0.013 -0.001 0.001 -0.003 -0.305 0.060 0.030 -0.071 -0.002 -0.001 0.003 0.000 -0.013 0.030 1.074 0.038 -0.011 -0.011 0.007 -0.004 0.037 -0.071 0.038 0.973 -0.004 0.007 -0.026 0.003 0.013 -0.002 -0.011 -0.004 1.090 -0.004 0.003 -0.011 -0.001 -0.001 -0.011 0.007 -0.004 0.000 -0.000 0.000 0.001 0.003 0.007 -0.026 0.003 -0.000 0.001 -0.000 -0.003 0.000 -0.004 0.003 -0.011 0.000 -0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -282.17462 18.81088 -327.01785 -33.95159 -39.50993 -26.90558 Hartree 298.10358 584.71150 277.35462 -24.89700 -32.05552 -14.12801 E(xc) -193.33165 -193.14657 -193.43736 0.00276 -0.06925 -0.07246 Local -647.95006 -1239.76611 -569.82650 63.12064 71.17543 47.42220 n-local 169.38259 168.83144 164.59718 -1.68947 -0.55793 -4.30392 augment -34.12213 -34.10879 -32.76486 0.34582 0.21249 1.08079 Kinetic 662.38392 662.11682 654.87377 -2.04543 2.30371 -1.08379 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.2390819 -27.0815409 -20.7517102 0.8857166 1.4989955 2.0092199 in kB -16.4958115 -20.0876995 -15.3925554 0.6569792 1.1118781 1.4903364 external PRESSURE = -17.3253554 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.490E+01 -.269E+01 0.588E+01 -.474E+01 0.383E+01 -.822E+01 -.424E+00 -.172E+01 0.371E+01 0.354E-02 0.183E-02 -.350E-02 0.157E+02 0.690E+01 -.201E+02 -.160E+02 -.629E+01 0.202E+02 0.458E+00 -.752E+00 -.212E+00 0.348E-02 -.807E-02 0.215E-02 -.206E+02 -.904E+01 0.728E+01 0.202E+02 0.939E+01 -.743E+01 0.808E+00 -.506E+00 0.160E+00 -.108E-01 0.132E-02 -.393E-02 -.229E+01 -.327E+01 -.194E+02 0.183E+01 0.366E+01 0.200E+02 0.506E+00 -.369E+00 -.903E+00 0.374E-02 0.580E-02 0.211E-02 -.133E+02 0.907E+01 0.713E+01 0.112E+02 -.111E+02 -.450E+01 0.192E+01 0.176E+01 -.236E+01 0.850E-02 0.103E-01 -.816E-02 -.149E+02 -.326E+01 -.130E+02 0.158E+02 0.456E+01 0.134E+02 -.137E+01 -.199E+01 -.686E+00 -.168E-02 0.213E-02 0.132E-02 -.163E+02 0.445E+01 -.230E+02 0.168E+02 -.460E+01 0.231E+02 -.864E+00 0.385E+00 -.255E+00 0.481E-02 0.232E-02 0.782E-02 0.267E+02 0.475E+00 0.283E+01 -.293E+02 0.249E+00 -.299E+01 0.379E+01 -.133E+01 0.257E+00 -.857E-02 0.202E-02 -.190E-02 0.282E+02 -.159E+02 0.168E+02 -.305E+02 0.176E+02 -.165E+02 0.262E+01 -.167E+01 -.193E+00 0.697E-02 -.206E-01 -.578E-02 -.779E+01 0.162E+02 0.185E+02 0.869E+01 -.163E+02 -.186E+02 -.122E+01 0.236E+00 0.238E+00 0.159E-02 -.271E-03 -.659E-02 -.767E+01 0.680E+01 0.112E+02 0.964E+01 -.919E+01 -.118E+02 -.192E+01 0.229E+01 0.565E+00 0.325E-02 -.986E-02 0.216E-02 -.312E+01 -.128E+01 0.265E+01 0.304E+01 0.125E+01 -.254E+01 -.160E-02 0.129E-01 -.448E-02 -.675E-03 -.612E-03 0.669E-06 -.181E+02 -.608E+01 0.144E+02 0.201E+02 0.740E+01 -.161E+02 -.208E+01 -.129E+01 0.157E+01 -.104E-02 0.156E-02 -.655E-03 0.558E+01 -.961E+00 -.871E+01 -.575E+01 0.856E+00 0.823E+01 -.438E-01 0.471E-01 -.113E+00 -.817E-03 0.146E-03 0.946E-03 -.125E+01 0.773E+00 -.231E+01 0.140E+01 -.457E+00 0.211E+01 0.324E-01 0.102E+00 0.507E-02 0.739E-03 -.121E-02 0.145E-02 -.800E+01 -.191E+01 0.352E+01 0.790E+01 0.198E+01 -.352E+01 -.541E-01 0.103E+00 0.793E-02 -.135E-02 -.336E-02 -.377E-03 -.518E+01 -.170E+01 -.383E+01 0.540E+01 0.163E+01 0.387E+01 0.308E-02 -.666E-01 0.460E-01 -.609E-03 -.980E-03 -.110E-02 0.283E+01 0.235E+01 -.387E+01 -.288E+01 -.207E+01 0.376E+01 -.118E-01 0.442E-01 -.114E-01 -.669E-03 -.713E-03 0.321E-03 0.650E+01 -.460E+00 0.319E+01 -.642E+01 0.433E+00 -.293E+01 -.436E-03 -.441E-01 0.869E-01 0.374E-02 0.431E-02 -.329E-02 0.510E+01 -.189E+01 -.165E+01 -.539E+01 0.255E+01 0.210E+01 -.667E-01 0.119E-01 0.850E-01 -.386E-03 0.159E-02 0.141E-03 -.107E+01 -.250E+01 0.772E+00 0.102E+01 0.225E+01 -.117E+01 0.133E-01 -.719E-01 -.216E-01 0.391E-03 0.165E-03 -.590E-03 0.203E+01 -.191E+01 0.689E+01 -.231E+01 0.181E+01 -.646E+01 -.357E-01 -.311E-01 0.876E-01 0.358E-03 0.998E-03 -.727E-03 0.386E+01 0.254E+01 -.118E+02 -.359E+01 -.206E+01 0.107E+02 0.117E+00 0.141E+00 -.153E+00 -.919E-03 -.275E-02 0.605E-02 0.784E+01 -.193E+01 -.594E+01 -.734E+01 0.121E+01 0.516E+01 0.818E-01 -.163E+00 -.113E+00 -.375E-04 0.110E-03 0.605E-03 0.895E+01 0.570E+01 0.123E+01 -.907E+01 -.508E+01 -.117E+01 -.845E-01 0.167E+00 -.686E-01 -.212E-02 -.223E-02 -.598E-03 -.161E+01 0.237E+01 -.356E+00 0.168E+01 -.235E+01 0.601E+00 -.379E-02 0.979E-01 0.309E-01 -.282E-03 -.408E-03 -.210E-03 -.337E+01 -.137E+00 -.342E+01 0.306E+01 0.290E+00 0.338E+01 -.382E-01 0.769E-02 0.128E-01 -.623E-03 -.422E-03 0.185E-03 0.557E+01 -.623E+00 0.845E+01 -.582E+01 0.916E+00 -.803E+01 -.321E-01 0.576E-02 0.990E-01 -.799E-03 0.111E-03 -.144E-02 -.121E+01 0.255E+01 0.489E+01 0.136E+01 -.236E+01 -.475E+01 -.115E-01 -.239E-01 0.212E-02 -.474E-03 0.198E-03 -.313E-03 ----------------------------------------------------------------------------------------------- -.209E+01 0.462E+01 -.186E+01 -.389E-13 -.111E-13 -.275E-13 0.209E+01 -.461E+01 0.187E+01 0.932E-02 -.166E-01 -.139E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.79344 11.75207 7.04023 -0.261609 -0.577986 1.373219 14.73949 7.43572 9.65945 0.096516 -0.150931 -0.095225 6.94257 5.19452 5.36972 0.338618 -0.159655 0.002679 1.43469 3.74896 9.76625 0.051642 0.026355 -0.334099 3.89791 0.87882 5.70145 -0.122818 -0.261833 0.255703 7.09337 1.76480 10.16707 -0.486945 -0.695443 -0.229396 3.15990 0.06423 10.39739 -0.417807 0.241479 -0.185810 11.65739 0.25035 7.04363 1.252502 -0.602606 0.089720 0.24326 8.92111 4.06434 0.308075 0.086814 0.078529 2.05470 5.53212 4.60354 -0.328665 0.068562 0.104814 1.21163 7.76999 3.74766 0.053301 -0.107110 -0.007683 7.58198 7.90130 2.06238 -0.087068 -0.018448 0.099392 4.99288 1.55787 4.85445 -0.080899 0.032499 -0.058095 12.44839 11.27849 10.29712 -0.207252 -0.058140 -0.594102 1.71819 9.70921 0.50397 0.175059 0.416909 -0.189514 4.29153 8.85112 4.06268 -0.153249 0.166505 0.015481 4.11201 6.50083 8.84107 0.225017 -0.130695 0.078903 10.09071 8.94827 10.06800 -0.064518 0.324778 -0.124884 14.54503 3.81747 6.10392 0.083964 -0.066658 0.339963 12.93595 3.03157 8.09178 -0.355455 0.672524 0.535996 10.14872 4.00536 5.65780 -0.039176 -0.320746 -0.423400 11.71661 2.46091 3.92744 -0.311294 -0.133175 0.511766 0.18905 10.62647 9.16118 0.393044 0.616969 -1.250706 12.13613 4.51541 9.59454 0.575108 -0.890418 -0.892269 13.10693 9.47740 7.46900 -0.203695 0.784519 -0.014750 7.61664 10.35038 8.80350 0.058784 0.113291 0.275479 7.06199 7.43667 8.81407 -0.344261 0.161104 -0.024658 13.02913 -0.32954 3.86860 -0.286653 0.298110 0.523259 8.52916 2.03700 3.53474 0.139734 0.163425 0.139687 ----------------------------------------------------------------------------------- total drift: 0.007325 -0.001237 -0.003279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -29.2346068619 eV energy without entropy= -28.8446053110 energy(sigma->0) = -29.10460634 d Force =-0.2291774E+01[-0.967E+00,-0.362E+01] d Energy =-0.2218421E+01-0.734E-01 d Force = 0.1840716E+02[ 0.132E+02, 0.236E+02] d Ewald = 0.1781890E+02 0.588E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.673E+00 g(Stress)= 0.000E+00 retain information from N= 6 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 82.6485 eigenvalue spectrum of G is299.8974147.4214 32.5768 0.2907 7.3165 8.3885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.7457547E+00 (-0.2388435E+02) number of electron 63.9999993 magnetization augmentation part -0.5592183 magnetization free energy = -0.299803549850E+02 energy without entropy= -0.296502337825E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2163182E+01 (-0.1484425E+01) number of electron 64.0000004 magnetization augmentation part -0.2302865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1391 0.1391 free energy = -0.321435374257E+02 energy without entropy= -0.320670003726E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9990866E+00 (-0.1227033E+01) number of electron 63.9999979 magnetization augmentation part -0.9993398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2294 0.4198 0.0390 free energy = -0.331426240363E+02 energy without entropy= -0.329916998025E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5595743E-01 (-0.1038048E+01) number of electron 64.0000016 magnetization augmentation part -0.7192095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2035 0.5218 0.0484 0.0403 free energy = -0.331985814666E+02 energy without entropy= -0.332236039788E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1671707E+01 (-0.3646592E+00) number of electron 63.9999983 magnetization augmentation part -0.2575662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1871 0.5742 0.0966 0.0388 0.0388 free energy = -0.315268744377E+02 energy without entropy= -0.314160922032E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1244345E+00 (-0.4567764E+00) number of electron 64.0000009 magnetization augmentation part -0.5681396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1648 0.5753 0.1293 0.0510 0.0385 0.0299 free energy = -0.314024399232E+02 energy without entropy= -0.312752657900E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 7) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) : 0.2672967E+00 (-0.2494000E+00) number of electron 63.9999995 magnetization augmentation part -1.0077015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1601 0.5832 0.1968 0.0794 0.0378 0.0378 0.0259 free energy = -0.311351432410E+02 energy without entropy= -0.308497569633E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1426293E+00 (-0.2299692E+00) number of electron 64.0000001 magnetization augmentation part -0.3908686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1622 0.4603 0.3815 0.1404 0.0531 0.0384 0.0384 0.0232 free energy = -0.309925139840E+02 energy without entropy= -0.307672889219E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 9) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.7705561E-01 (-0.1883153E-01) number of electron 63.9999999 magnetization augmentation part -0.4665566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1681 0.4111 0.4111 0.2405 0.1232 0.0580 0.0386 0.0386 0.0236 free energy = -0.309154583746E+02 energy without entropy= -0.306130021053E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1549067E-01 (-0.9074199E-02) number of electron 63.9999997 magnetization augmentation part -0.4995790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2328 0.6157 0.6157 0.4103 0.1811 0.1154 0.0565 0.0386 0.0386 0.0236 free energy = -0.308999677024E+02 energy without entropy= -0.305717623133E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.6503034E-02 (-0.9810417E-02) number of electron 63.9999995 magnetization augmentation part -0.5613585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2704 0.8412 0.8412 0.4047 0.2141 0.1338 0.1116 0.0566 0.0386 0.0386 0.0236 free energy = -0.309064707366E+02 energy without entropy= -0.305446511055E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 12) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2147899E-02 (-0.1040627E-01) number of electron 63.9999994 magnetization augmentation part -0.5539591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2776 0.9597 0.9597 0.3640 0.2602 0.1582 0.1138 0.0566 0.0386 0.0386 0.0236 0.0810 free energy = -0.309086186353E+02 energy without entropy= -0.305545527844E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.5481418E-02 (-0.3672568E-02) number of electron 63.9999993 magnetization augmentation part -0.5935526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3216 1.1494 1.1494 0.4379 0.4379 0.1976 0.1430 0.1135 0.0236 0.0386 0.0386 0.0566 0.0733 free energy = -0.309031372173E+02 energy without entropy= -0.305375960844E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1827242E-02 (-0.1806514E-02) number of electron 63.9999993 magnetization augmentation part -0.5763604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3729 1.3905 1.3905 0.5651 0.5651 0.2667 0.1905 0.1365 0.1132 0.0236 0.0386 0.0386 0.0566 0.0728 free energy = -0.309013099750E+02 energy without entropy= -0.305347466097E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1053991E-02 (-0.1715258E-02) number of electron 63.9999994 magnetization augmentation part -0.5747310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3809 1.4923 1.4647 0.6039 0.6039 0.3113 0.2012 0.1754 0.1369 0.1130 0.0236 0.0386 0.0386 0.0566 0.0728 free energy = -0.309002559841E+02 energy without entropy= -0.305448944059E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1067507E-02 (-0.1483024E-02) number of electron 63.9999995 magnetization augmentation part -0.5525773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3845 1.7866 1.2756 0.5892 0.5892 0.3513 0.3513 0.1919 0.1541 0.1344 0.1133 0.0236 0.0386 0.0386 0.0566 0.0727 free energy = -0.308991884774E+02 energy without entropy= -0.305507815984E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2403392E-03 (-0.3572494E-03) number of electron 63.9999996 magnetization augmentation part -0.5593411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4104 1.9747 1.2392 0.6469 0.6469 0.6474 0.3763 0.2161 0.1927 0.1487 0.1347 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727 free energy = -0.308994288166E+02 energy without entropy= -0.305478836250E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4083494E-03 (-0.2081674E-03) number of electron 63.9999995 magnetization augmentation part -0.5630748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4236 2.0921 1.2465 0.7743 0.6467 0.6467 0.4557 0.3175 0.2027 0.1928 0.1480 0.1346 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727 free energy = -0.308998371660E+02 energy without entropy= -0.305451050230E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 19) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) :-0.1891493E-03 (-0.6943992E-04) number of electron 63.9999995 magnetization augmentation part -0.5624212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4590 2.2396 1.3718 1.0513 0.6292 0.6292 0.6322 0.4184 0.2757 0.1978 0.1919 0.1476 0.1345 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727 free energy = -0.309000263153E+02 energy without entropy= -0.305454628094E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1120722E-03 (-0.3945783E-04) number of electron 63.9999995 magnetization augmentation part -0.5601494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4852 2.5431 1.3348 1.3348 0.6980 0.6436 0.6436 0.4294 0.3300 0.2470 0.1995 0.1901 0.1475 0.1345 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727 free energy = -0.309001383876E+02 energy without entropy= -0.305461603823E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 21) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.4662433E-04 (-0.2872485E-04) number of electron 63.9999995 magnetization augmentation part -0.5589743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4910 2.6443 1.3751 1.3751 0.7232 0.6401 0.6401 0.4463 0.4463 0.2881 0.2303 0.1931 0.1931 0.1475 0.1345 0.1132 0.0236 0.0386 0.0386 0.0566 0.0727 free energy = -0.309001850119E+02 energy without entropy= -0.305471645637E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 22) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.3657303E-05 (-0.5772754E-05) number of electron 63.9999995 magnetization augmentation part -0.5589743 magnetization free energy = -0.309001886692E+02 energy without entropy= -0.305468331730E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8910 2 -73.9449 3 -73.9950 4 -96.2937 5 -95.7102 6 -96.0147 7 -95.9118 8 -96.3317 9 -95.6215 10 -78.9183 11 -40.7301 12 -40.6257 13 -41.0824 14 -40.4221 15 -40.1134 16 -40.3567 17 -40.5111 18 -40.9001 19 -40.7810 20 -40.7123 21 -40.9652 22 -41.0086 23 -40.8821 24 -40.7659 25 -40.6385 26 -40.4144 27 -40.9450 28 -40.4204 29 -40.6302 E-fermi : -4.8166 XC(G=0): -3.2573 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6847 2.00000 2 -16.2891 2.00000 3 -16.2856 2.00000 4 -16.2734 2.00000 5 -12.5843 2.00000 6 -12.3160 2.00000 7 -11.6867 2.00000 8 -11.5844 2.00000 9 -11.4758 2.00000 10 -11.2916 2.00000 11 -7.2763 2.00000 12 -7.0196 2.00000 13 -6.3710 2.00000 14 -6.2656 2.00000 15 -5.8095 2.00000 16 -5.5858 2.00000 17 -5.4869 2.00002 18 -5.3113 2.00260 19 -5.2978 2.00349 20 -5.1990 2.02101 21 -5.1871 2.02498 22 -5.1454 2.04209 23 -5.0313 2.06233 24 -5.0004 2.02908 25 -4.9816 1.99235 26 -4.9277 1.79820 27 -4.9065 1.68247 28 -4.8980 1.62947 29 -4.8883 1.56583 30 -4.8712 1.44339 31 -4.8487 1.26794 32 -4.8347 1.15238 33 -4.8056 0.90683 34 -4.7900 0.77684 35 -4.7695 0.61312 36 -4.7590 0.53432 37 -4.7451 0.43563 38 -4.7130 0.24059 39 -4.6663 0.04690 40 -4.6628 0.03666 41 -4.6278 -0.03652 42 -4.5210 -0.05725 43 -4.5110 -0.05280 44 -4.4559 -0.02860 45 -4.4000 -0.01211 46 -4.3813 -0.00867 47 -4.3324 -0.00327 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6846 2.00000 2 -16.2890 2.00000 3 -16.2856 2.00000 4 -16.2734 2.00000 5 -12.5842 2.00000 6 -12.3160 2.00000 7 -11.6868 2.00000 8 -11.5844 2.00000 9 -11.4758 2.00000 10 -11.2916 2.00000 11 -7.2763 2.00000 12 -7.0196 2.00000 13 -6.3684 2.00000 14 -6.2703 2.00000 15 -5.8088 2.00000 16 -5.5925 2.00000 17 -5.4918 2.00002 18 -5.3128 2.00252 19 -5.2963 2.00360 20 -5.2084 2.01822 21 -5.1872 2.02495 22 -5.1228 2.05250 23 -5.0388 2.06628 24 -4.9884 2.00737 25 -4.9394 1.85227 26 -4.9193 1.75494 27 -4.9103 1.70497 28 -4.8969 1.62241 29 -4.8821 1.52252 30 -4.8765 1.48266 31 -4.8388 1.18640 32 -4.8174 1.00679 33 -4.8111 0.95398 34 -4.7859 0.74377 35 -4.7748 0.65466 36 -4.7528 0.48936 37 -4.7507 0.47422 38 -4.7303 0.33978 39 -4.6990 0.17098 40 -4.6649 0.04275 41 -4.6443 -0.00826 42 -4.5166 -0.05532 43 -4.5074 -0.05115 44 -4.4687 -0.03372 45 -4.3992 -0.01196 46 -4.3801 -0.00850 47 -4.3367 -0.00359 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6846 2.00000 2 -16.2890 2.00000 3 -16.2856 2.00000 4 -16.2734 2.00000 5 -12.5842 2.00000 6 -12.3160 2.00000 7 -11.6868 2.00000 8 -11.5844 2.00000 9 -11.4758 2.00000 10 -11.2916 2.00000 11 -7.2762 2.00000 12 -7.0195 2.00000 13 -6.3713 2.00000 14 -6.2653 2.00000 15 -5.8119 2.00000 16 -5.5850 2.00000 17 -5.4837 2.00003 18 -5.3103 2.00266 19 -5.2897 2.00413 20 -5.2016 2.02021 21 -5.1867 2.02512 22 -5.1376 2.04566 23 -5.0282 2.06030 24 -5.0248 2.05777 25 -4.9755 1.97741 26 -4.9315 1.81650 27 -4.9188 1.75207 28 -4.8980 1.62966 29 -4.8861 1.55080 30 -4.8736 1.46145 31 -4.8584 1.34560 32 -4.8229 1.05368 33 -4.8098 0.94236 34 -4.7860 0.74462 35 -4.7626 0.56107 36 -4.7393 0.39664 37 -4.7329 0.35591 38 -4.7108 0.22895 39 -4.6737 0.07045 40 -4.6611 0.03178 41 -4.6277 -0.03672 42 -4.5202 -0.05688 43 -4.5185 -0.05616 44 -4.4620 -0.03097 45 -4.4029 -0.01273 46 -4.3817 -0.00874 47 -4.3357 -0.00351 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6845 2.00000 2 -16.2890 2.00000 3 -16.2856 2.00000 4 -16.2734 2.00000 5 -12.5842 2.00000 6 -12.3160 2.00000 7 -11.6868 2.00000 8 -11.5844 2.00000 9 -11.4758 2.00000 10 -11.2916 2.00000 11 -7.2762 2.00000 12 -7.0196 2.00000 13 -6.3688 2.00000 14 -6.2699 2.00000 15 -5.8111 2.00000 16 -5.5921 2.00000 17 -5.4907 2.00002 18 -5.3028 2.00313 19 -5.2949 2.00371 20 -5.2084 2.01821 21 -5.1775 2.02853 22 -5.1271 2.05050 23 -5.0378 2.06584 24 -5.0021 2.03170 25 -4.9527 1.90595 26 -4.9192 1.75455 27 -4.9083 1.69275 28 -4.8890 1.57036 29 -4.8846 1.54065 30 -4.8794 1.50334 31 -4.8472 1.25572 32 -4.8242 1.06462 33 -4.8107 0.95039 34 -4.7744 0.65190 35 -4.7712 0.62682 36 -4.7588 0.53251 37 -4.7360 0.37564 38 -4.7185 0.27040 39 -4.7022 0.18606 40 -4.6678 0.05139 41 -4.6424 -0.01200 42 -4.5220 -0.05767 43 -4.5019 -0.04858 44 -4.4739 -0.03592 45 -4.4004 -0.01221 46 -4.3804 -0.00853 47 -4.3368 -0.00360 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.929 16.727 -0.000 0.001 -0.000 0.000 -0.001 -0.000 16.727 20.088 -0.000 0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.000 -7.352 0.002 -0.003 -10.197 0.003 -0.005 0.001 0.001 0.002 -7.360 -0.001 0.003 -10.209 -0.001 -0.000 -0.000 -0.003 -0.001 -7.352 -0.005 -0.001 -10.197 0.000 0.000 -10.197 0.003 -0.005 -13.496 0.004 -0.007 -0.001 -0.001 0.003 -10.209 -0.001 0.004 -13.514 -0.002 -0.000 -0.000 -0.005 -0.001 -10.197 -0.007 -0.002 -13.497 total augmentation occupancy for first ion, spin component: 1 2.638 -0.323 -0.047 0.101 -0.013 0.002 -0.006 -0.001 -0.323 0.082 0.076 -0.156 0.034 -0.005 0.010 -0.002 -0.047 0.076 1.078 -0.021 -0.016 -0.018 0.019 -0.007 0.101 -0.156 -0.021 1.065 -0.025 0.019 -0.048 0.009 -0.013 0.034 -0.016 -0.025 1.071 -0.007 0.009 -0.015 0.002 -0.005 -0.018 0.019 -0.007 0.001 -0.001 0.001 -0.006 0.010 0.019 -0.048 0.009 -0.001 0.003 -0.001 -0.001 -0.002 -0.007 0.009 -0.015 0.001 -0.001 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -281.14367 29.46271 -324.42685 -35.85376 -43.48099 -26.23046 Hartree 301.64828 593.25294 279.56862 -26.92631 -34.19186 -13.76037 E(xc) -193.55338 -193.30550 -193.58634 0.01844 -0.09963 -0.08152 Local -653.17282 -1257.85915 -575.70699 65.30987 77.24768 45.70867 n-local 169.71890 168.57828 164.07453 -0.78310 -0.10830 -4.09268 augment -34.23546 -34.02272 -32.68569 0.06820 0.12967 1.04058 Kinetic 662.25232 660.08176 655.40270 -1.52416 2.40944 -0.47261 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -23.0165412 -28.3423901 -21.8907337 0.3091892 1.9060050 2.1116120 in kB -17.0724909 -21.0229328 -16.2374246 0.2293407 1.4137769 1.5662856 external PRESSURE = -18.1109495 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.232E+01 -.356E+01 0.731E+01 -.110E+01 0.595E+01 -.121E+02 -.201E+01 -.365E+01 0.736E+01 0.412E-02 -.133E-01 0.128E-01 0.163E+02 0.494E+01 -.206E+02 -.168E+02 -.393E+01 0.207E+02 0.605E+00 -.150E+01 -.130E+00 0.114E-01 0.282E-01 -.634E-02 -.195E+02 -.956E+01 0.752E+01 0.190E+02 0.993E+01 -.767E+01 0.933E+00 -.557E+00 0.141E+00 -.105E-01 -.935E-03 -.226E-02 -.269E+01 -.231E+01 -.195E+02 0.242E+01 0.227E+01 0.200E+02 0.246E+00 0.343E+00 -.929E+00 -.636E-02 -.557E-02 -.755E-02 -.125E+02 0.960E+01 0.702E+01 0.984E+01 -.114E+02 -.497E+01 0.263E+01 0.169E+01 -.199E+01 -.345E-01 -.129E-01 0.997E-02 -.169E+02 -.357E+01 -.131E+02 0.181E+02 0.513E+01 0.135E+02 -.190E+01 -.240E+01 -.681E+00 -.906E-02 -.649E-02 0.977E-03 -.160E+02 0.487E+01 -.233E+02 0.156E+02 -.497E+01 0.234E+02 0.408E+00 0.486E+00 -.326E+00 -.327E-01 -.150E-01 -.129E-01 0.280E+02 0.431E+00 0.291E+01 -.309E+02 -.195E+00 -.336E+01 0.423E+01 -.480E+00 0.652E+00 0.360E-01 -.617E-02 0.400E-02 0.277E+02 -.174E+02 0.170E+02 -.299E+02 0.192E+02 -.168E+02 0.255E+01 -.177E+01 -.182E+00 0.514E-02 0.144E-01 0.116E-01 -.822E+01 0.167E+02 0.188E+02 0.918E+01 -.169E+02 -.190E+02 -.131E+01 0.188E+00 0.317E+00 -.824E-02 0.598E-02 0.971E-02 -.726E+01 0.682E+01 0.114E+02 0.915E+01 -.930E+01 -.120E+02 -.186E+01 0.235E+01 0.558E+00 -.115E-02 0.295E-02 0.191E-02 -.314E+01 -.129E+01 0.261E+01 0.306E+01 0.125E+01 -.251E+01 -.100E-02 0.128E-01 -.481E-02 -.140E-03 0.175E-02 -.140E-02 -.178E+02 -.621E+01 0.145E+02 0.197E+02 0.747E+01 -.160E+02 -.203E+01 -.130E+01 0.157E+01 -.830E-02 -.439E-02 0.264E-02 0.581E+01 -.498E+00 -.936E+01 -.603E+01 0.402E+00 0.883E+01 -.479E-01 0.533E-01 -.125E+00 0.847E-02 -.192E-02 -.250E-03 -.110E+01 0.620E+00 -.220E+01 0.124E+01 -.355E+00 0.207E+01 0.286E-01 0.923E-01 0.103E-01 -.401E-02 0.132E-02 -.413E-02 -.814E+01 -.176E+01 0.352E+01 0.802E+01 0.185E+01 -.351E+01 -.619E-01 0.106E+00 0.110E-01 -.574E-02 0.197E-02 0.193E-02 -.530E+01 -.171E+01 -.374E+01 0.559E+01 0.167E+01 0.377E+01 0.861E-02 -.645E-01 0.449E-01 -.679E-02 0.324E-02 -.274E-03 0.271E+01 0.247E+01 -.384E+01 -.278E+01 -.217E+01 0.372E+01 -.146E-01 0.453E-01 -.109E-01 0.516E-02 -.103E-03 0.925E-03 0.670E+01 -.114E+00 0.307E+01 -.652E+01 0.153E+00 -.290E+01 0.148E-01 -.391E-01 0.769E-01 0.281E-02 -.303E-02 0.131E-02 0.457E+01 -.342E+01 -.214E+01 -.495E+01 0.379E+01 0.252E+01 -.106E+00 -.809E-01 0.476E-01 0.542E-02 -.436E-02 -.194E-03 -.139E+01 -.255E+01 0.855E+00 0.125E+01 0.232E+01 -.125E+01 0.784E-02 -.717E-01 -.202E-01 0.563E-02 -.134E-02 -.598E-03 0.213E+01 -.205E+01 0.724E+01 -.236E+01 0.187E+01 -.684E+01 -.283E-01 -.448E-01 0.940E-01 0.327E-02 -.168E-02 -.906E-03 0.519E+01 0.646E+01 -.175E+02 -.469E+01 -.548E+01 0.155E+02 0.184E+00 0.284E+00 -.438E+00 0.570E-02 0.379E-02 -.115E-01 0.795E+01 -.226E+01 -.602E+01 -.752E+01 0.157E+01 0.531E+01 0.751E-01 -.158E+00 -.105E+00 0.492E-02 0.160E-02 -.576E-03 0.966E+01 0.643E+01 0.115E+01 -.970E+01 -.577E+01 -.107E+01 -.646E-01 0.170E+00 -.605E-01 0.109E-01 0.152E-02 0.213E-02 -.188E+01 0.274E+01 -.171E+00 0.194E+01 -.265E+01 0.442E+00 -.970E-02 0.109E+00 0.383E-01 -.217E-02 -.169E-02 0.134E-03 -.368E+01 -.297E+00 -.338E+01 0.330E+01 0.375E+00 0.335E+01 -.494E-01 -.172E-02 0.130E-01 -.237E-02 0.275E-02 0.115E-02 0.527E+01 -.968E-01 0.861E+01 -.556E+01 0.476E+00 -.819E+01 -.362E-01 0.218E-01 0.103E+00 0.617E-02 -.954E-03 0.137E-02 -.115E+01 0.278E+01 0.514E+01 0.131E+01 -.256E+01 -.496E+01 -.862E-02 -.192E-01 0.610E-02 0.135E-02 -.239E-02 -.197E-02 ----------------------------------------------------------------------------------------------- -.237E+01 0.620E+01 -.606E+01 -.340E-13 -.178E-14 -.888E-14 0.238E+01 -.618E+01 0.604E+01 -.156E-01 -.127E-01 0.116E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.72543 11.65988 7.21336 -0.790786 -1.265303 2.570441 14.78664 7.35168 9.67234 0.171580 -0.461570 -0.048148 6.99643 5.16156 5.36203 0.402911 -0.196921 -0.009738 1.43227 3.80393 9.72468 -0.036559 0.294699 -0.349881 3.88916 0.86024 5.71662 -0.035832 -0.153003 0.065301 6.97192 1.68193 10.14801 -0.715440 -0.854330 -0.229097 3.25521 0.11296 10.41369 -0.010212 0.365702 -0.191930 11.75538 0.40615 7.08276 1.318010 -0.250653 0.200024 0.28150 8.93042 4.06305 0.385878 0.040816 0.028453 2.01770 5.53036 4.61954 -0.367849 0.041610 0.130147 1.21451 7.75014 3.75045 0.033371 -0.117419 -0.004603 7.57707 7.89886 2.06962 -0.079294 -0.021660 0.095736 4.98181 1.55250 4.86557 -0.085298 -0.040881 0.072616 12.45593 11.23613 10.18924 -0.263984 -0.044787 -0.648849 1.73073 9.72914 0.50321 0.169898 0.358422 -0.132773 4.26561 8.87032 4.06464 -0.195049 0.195490 0.024990 4.13026 6.49073 8.85141 0.285178 -0.100167 0.075932 10.08006 8.98182 10.05657 -0.086939 0.345740 -0.130484 14.58867 3.83351 6.10567 0.199272 -0.003323 0.240356 12.85848 2.92051 8.07284 -0.479973 0.283215 0.419363 10.11591 3.98216 5.62746 -0.118839 -0.309506 -0.412962 11.71234 2.40830 3.97471 -0.255477 -0.227094 0.495335 0.21272 10.71841 8.95204 0.683065 1.269317 -2.456338 12.16859 4.46213 9.54622 0.505808 -0.847733 -0.811804 13.09457 9.56553 7.51866 -0.095627 0.828924 0.017129 7.63681 10.37191 8.82864 0.048561 0.192550 0.309937 7.00358 7.41682 8.81245 -0.424894 0.078514 -0.019329 12.99643 -0.26697 3.91069 -0.316103 0.399932 0.522232 8.54367 2.06784 3.56077 0.154625 0.199419 0.177942 ----------------------------------------------------------------------------------- total drift: -0.005891 0.004918 -0.004362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -30.9001886692 eV energy without entropy= -30.5468331730 energy(sigma->0) = -30.78240350 d Force = 0.1681799E+01[ 0.214E+01, 0.122E+01] d Energy = 0.1665582E+01 0.162E-01 d Force =-0.1440000E+02[-0.164E+02,-0.124E+02] d Ewald =-0.1427380E+02-0.126E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.129E+01 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 101.9432 eigenvalue spectrum of G is360.5744214.3745 84.5421 36.9447 0.2522 9.5987 7.3158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4253597E+01 (-0.4499617E+02) number of electron 63.9999980 magnetization augmentation part -0.5999894 magnetization free energy = -0.266465884101E+02 energy without entropy= -0.263498041809E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2953552E+02 (-0.1533965E+02) number of electron 63.9999985 magnetization augmentation part -1.0952787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2160 0.2160 free energy = -0.561821074057E+02 energy without entropy= -0.561817869328E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.1871346E+02 (-0.5354525E+01) number of electron 63.9999982 magnetization augmentation part 0.6911542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1880 0.1880 0.1880 free energy = -0.374686506815E+02 energy without entropy= -0.374436634411E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) : 0.3191367E+01 (-0.3652348E+01) number of electron 63.9999979 magnetization augmentation part -0.6011094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1633 0.2390 0.1557 0.0953 free energy = -0.342772835667E+02 energy without entropy= -0.342502576983E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.5669152E+01 (-0.5361924E+00) number of electron 63.9999973 magnetization augmentation part -0.5011006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2520 0.4081 0.4081 0.1133 0.0783 free energy = -0.286081312862E+02 energy without entropy= -0.283322756761E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2060445E+01 (-0.1173658E+01) number of electron 63.9999984 magnetization augmentation part -0.7722500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2200 0.4868 0.2249 0.2249 0.0883 0.0753 free energy = -0.306685758984E+02 energy without entropy= -0.307477599883E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 7) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) : 0.1470793E+01 (-0.4470181E+00) number of electron 63.9999981 magnetization augmentation part -0.4636606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1894 0.4737 0.2310 0.2310 0.0951 0.0714 0.0340 free energy = -0.291977827759E+02 energy without entropy= -0.290705644146E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 8) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.3937586E+00 (-0.2296900E+00) number of electron 63.9999985 magnetization augmentation part -0.4535351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1851 0.3328 0.3328 0.3042 0.1085 0.1085 0.0779 0.0311 free energy = -0.288040241672E+02 energy without entropy= -0.286591720443E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2003907E+00 (-0.9686437E-01) number of electron 63.9999984 magnetization augmentation part -0.4298528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1857 0.3845 0.3845 0.2824 0.1212 0.1212 0.0825 0.0802 0.0289 free energy = -0.286036334836E+02 energy without entropy= -0.283383483591E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 10) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.5088056E-02 (-0.4367052E-01) number of electron 63.9999978 magnetization augmentation part -0.5246312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2165 0.5091 0.5091 0.2530 0.2530 0.1229 0.1229 0.0748 0.0748 0.0291 free energy = -0.285985454277E+02 energy without entropy= -0.282504192967E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1929614E-01 (-0.2570452E-01) number of electron 63.9999979 magnetization augmentation part -0.5692165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2355 0.5992 0.5992 0.2540 0.2540 0.2308 0.1193 0.1193 0.0750 0.0750 0.0291 free energy = -0.285792492890E+02 energy without entropy= -0.282199895076E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 12) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.3206207E-01 (-0.1719350E-01) number of electron 63.9999983 magnetization augmentation part -0.4587883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2971 0.9315 0.9315 0.3016 0.3016 0.1943 0.1749 0.1268 0.1268 0.0748 0.0748 0.0291 free energy = -0.286113113573E+02 energy without entropy= -0.282901828999E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.2638736E-01 (-0.2333741E-01) number of electron 63.9999976 magnetization augmentation part -0.5995379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3402 1.2183 1.2183 0.3426 0.3426 0.2188 0.2188 0.1226 0.1226 0.0747 0.0747 0.0991 0.0291 free energy = -0.285849239960E+02 energy without entropy= -0.282098993512E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2770192E-01 (-0.1125363E-01) number of electron 63.9999974 magnetization augmentation part -0.6450331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3285 1.2456 1.2456 0.3591 0.3591 0.2200 0.2200 0.1172 0.1172 0.1039 0.1039 0.0748 0.0748 0.0291 free energy = -0.286126259171E+02 energy without entropy= -0.282197768105E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 15) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) : 0.2757429E-01 (-0.1654094E-02) number of electron 63.9999975 magnetization augmentation part -0.6252145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3375 1.2759 1.2759 0.4105 0.4105 0.2315 0.2315 0.1769 0.1769 0.1265 0.1265 0.0748 0.0748 0.1037 0.0291 free energy = -0.285850516293E+02 energy without entropy= -0.281956891185E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1109555E-02 (-0.3517253E-02) number of electron 63.9999977 magnetization augmentation part -0.5691281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3669 1.4146 1.4146 0.5402 0.5402 0.2701 0.2701 0.2022 0.2022 0.1264 0.1264 0.0748 0.0748 0.1093 0.1093 0.0291 free energy = -0.285861611842E+02 energy without entropy= -0.282090494530E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2091183E-02 (-0.2834141E-02) number of electron 63.9999977 magnetization augmentation part -0.6217649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3854 1.5389 1.5389 0.6074 0.6074 0.3087 0.3087 0.2339 0.2339 0.1294 0.1294 0.0291 0.0748 0.0748 0.1248 0.1248 0.1013 free energy = -0.285882523667E+02 energy without entropy= -0.281983607183E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.4013925E-02 (-0.1863022E-02) number of electron 63.9999978 magnetization augmentation part -0.5708384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4152 1.5947 1.5947 0.7871 0.7871 0.4153 0.4153 0.2425 0.2425 0.1740 0.0291 0.1292 0.1292 0.0748 0.0748 0.1445 0.1194 0.1040 free energy = -0.285842384418E+02 energy without entropy= -0.282093209555E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1991180E-01 (-0.9894881E-02) number of electron 63.9999978 magnetization augmentation part -0.6051302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4032 1.6288 1.6288 0.7915 0.7915 0.4315 0.4315 0.2465 0.2465 0.1806 0.1489 0.1290 0.1290 0.0291 0.1185 0.1049 0.0748 0.0748 0.0721 free energy = -0.286041502375E+02 energy without entropy= -0.282341710900E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 20) --------------------------------------- eigenvalue-minimisations : 451 total energy-change (2. order) : 0.1612664E-01 (-0.8615804E-03) number of electron 63.9999978 magnetization augmentation part -0.6011736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4264 2.2344 1.1973 0.8905 0.8905 0.4981 0.4981 0.2706 0.2706 0.2092 0.2092 0.0291 0.1292 0.1292 0.0748 0.0748 0.1370 0.1370 0.1186 0.1035 free energy = -0.285880236017E+02 energy without entropy= -0.282150504367E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 21) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2691679E-03 (-0.5313664E-03) number of electron 63.9999979 magnetization augmentation part -0.5819149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4407 2.3280 1.2297 0.9354 0.9354 0.5675 0.5675 0.3278 0.3278 0.2390 0.2390 0.1989 0.0291 0.1291 0.1291 0.0748 0.0748 0.1031 0.1307 0.1301 0.1173 free energy = -0.285877544338E+02 energy without entropy= -0.282200171994E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 22) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3319499E-02 (-0.7113096E-03) number of electron 63.9999979 magnetization augmentation part -0.5759789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4670 2.6148 1.2942 1.2942 0.7257 0.6392 0.6392 0.3783 0.3783 0.2457 0.2457 0.2168 0.2168 0.0291 0.1291 0.1291 0.0748 0.0748 0.1309 0.1309 0.1174 0.1032 free energy = -0.285844349351E+02 energy without entropy= -0.282133706980E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 23) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2345402E-02 (-0.4140084E-03) number of electron 63.9999978 magnetization augmentation part -0.5754113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4842 2.7798 1.3941 1.3941 0.7485 0.6751 0.6751 0.4444 0.4444 0.2514 0.2514 0.2390 0.2390 0.1977 0.0291 0.1291 0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032 free energy = -0.285867803376E+02 energy without entropy= -0.282129040942E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 24) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1204896E-02 (-0.1331044E-03) number of electron 63.9999979 magnetization augmentation part -0.5727602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4877 2.7233 1.4711 1.4711 0.7592 0.7063 0.7063 0.4909 0.4909 0.2948 0.2948 0.2433 0.2433 0.2015 0.2015 0.0291 0.1291 0.1291 0.0748 0.0748 0.1309 0.1309 0.1175 0.1032 free energy = -0.285879852340E+02 energy without entropy= -0.282163747418E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 25) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.5039803E-04 (-0.3602064E-04) number of electron 63.9999979 magnetization augmentation part -0.5667394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5004 2.6702 1.5841 1.5841 0.7373 0.7373 0.7722 0.5681 0.5681 0.3570 0.3570 0.2471 0.2471 0.2307 0.2307 0.1995 0.0291 0.1291 0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032 free energy = -0.285879348360E+02 energy without entropy= -0.282186781714E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 26) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) : 0.5854919E-05 (-0.2246409E-04) number of electron 63.9999979 magnetization augmentation part -0.5632649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5180 2.6263 1.7287 1.7287 0.8593 0.8593 0.7082 0.7082 0.5030 0.5030 0.3735 0.2835 0.2468 0.2468 0.2267 0.2267 0.2024 0.0291 0.1291 0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032 free energy = -0.285879289811E+02 energy without entropy= -0.282196818503E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 27) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1116514E-03 (-0.4812802E-04) number of electron 63.9999979 magnetization augmentation part -0.5610540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5509 2.6709 2.0905 2.0905 0.9077 0.9077 0.7585 0.6762 0.6762 0.4438 0.4438 0.2952 0.2952 0.2467 0.2467 0.2258 0.2258 0.2021 0.0291 0.1291 0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032 free energy = -0.285880406325E+02 energy without entropy= -0.282197347022E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 28) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) :-0.1371279E-03 (-0.4552310E-05) number of electron 63.9999979 magnetization augmentation part -0.5604280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5623 2.8346 2.1650 2.1650 1.0047 1.0047 0.6787 0.6787 0.6608 0.4657 0.4657 0.3810 0.3410 0.2467 0.2467 0.2721 0.2243 0.2243 0.2026 0.0291 0.1291 0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032 free energy = -0.285881777604E+02 energy without entropy= -0.282200783186E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 29) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.1161605E-04 (-0.1889266E-05) number of electron 63.9999979 magnetization augmentation part -0.5610515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5831 2.9793 2.2378 2.2378 1.1065 1.1065 0.6916 0.6916 0.6620 0.6620 0.4713 0.4226 0.4226 0.2858 0.2858 0.2467 0.2467 0.2244 0.2244 0.2024 0.0291 0.1291 0.1291 0.0748 0.0748 0.1310 0.1310 0.1175 0.1032 free energy = -0.285881893765E+02 energy without entropy= -0.282198247424E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 30) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.7926424E-05 (-0.7544822E-05) number of electron 63.9999979 magnetization augmentation part -0.5610515 magnetization free energy = -0.285881814500E+02 energy without entropy= -0.282206595771E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.9065 2 -73.9928 3 -73.9832 4 -96.2761 5 -95.7083 6 -96.0502 7 -95.9514 8 -96.4735 9 -95.6398 10 -78.9043 11 -40.6981 12 -40.6138 13 -41.0653 14 -40.4310 15 -40.1232 16 -40.4023 17 -40.4420 18 -40.8915 19 -40.8071 20 -40.7510 21 -40.9389 22 -40.9965 23 -41.1019 24 -40.6868 25 -40.6643 26 -40.4953 27 -40.9465 28 -40.3924 29 -40.5602 E-fermi : -4.8111 XC(G=0): -3.2845 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6714 2.00000 2 -16.2822 2.00000 3 -16.2787 2.00000 4 -16.2734 2.00000 5 -12.5587 2.00000 6 -12.2894 2.00000 7 -11.6862 2.00000 8 -11.6189 2.00000 9 -11.6105 2.00000 10 -11.3326 2.00000 11 -7.2587 2.00000 12 -7.0140 2.00000 13 -6.1232 2.00000 14 -5.9869 2.00000 15 -5.7109 2.00000 16 -5.5915 2.00000 17 -5.3954 2.00029 18 -5.2972 2.00314 19 -5.2362 2.01042 20 -5.1449 2.03984 21 -5.1286 2.04727 22 -5.0664 2.07015 23 -5.0150 2.05408 24 -4.9919 2.02419 25 -4.9604 1.95030 26 -4.9312 1.84047 27 -4.8969 1.65719 28 -4.8842 1.57545 29 -4.8774 1.52826 30 -4.8669 1.45281 31 -4.8339 1.19159 32 -4.8257 1.12353 33 -4.7991 0.89926 34 -4.7721 0.67707 35 -4.7703 0.66284 36 -4.7518 0.52196 37 -4.7423 0.45460 38 -4.7176 0.29684 39 -4.6759 0.09768 40 -4.6707 0.07909 41 -4.6439 0.00263 42 -4.5553 -0.07008 43 -4.5256 -0.06148 44 -4.4870 -0.04425 45 -4.4322 -0.02214 46 -4.4059 -0.01470 47 -4.3758 -0.00869 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6713 2.00000 2 -16.2821 2.00000 3 -16.2787 2.00000 4 -16.2734 2.00000 5 -12.5586 2.00000 6 -12.2894 2.00000 7 -11.6862 2.00000 8 -11.6189 2.00000 9 -11.6105 2.00000 10 -11.3326 2.00000 11 -7.2587 2.00000 12 -7.0140 2.00000 13 -6.1235 2.00000 14 -5.9904 2.00000 15 -5.7067 2.00000 16 -5.5978 2.00000 17 -5.3973 2.00027 18 -5.2975 2.00312 19 -5.2389 2.00994 20 -5.1490 2.03800 21 -5.1259 2.04854 22 -5.0822 2.06654 23 -5.0129 2.05210 24 -4.9596 1.94785 25 -4.9133 1.75254 26 -4.9092 1.72996 27 -4.8991 1.67112 28 -4.8795 1.54293 29 -4.8765 1.52214 30 -4.8639 1.42996 31 -4.8311 1.16835 32 -4.8063 0.95976 33 -4.8015 0.91881 34 -4.7765 0.71257 35 -4.7732 0.68592 36 -4.7657 0.62648 37 -4.7586 0.57213 38 -4.7287 0.36416 39 -4.7111 0.25987 40 -4.6745 0.09266 41 -4.6631 0.05408 42 -4.5531 -0.06972 43 -4.5160 -0.05745 44 -4.4940 -0.04750 45 -4.4348 -0.02301 46 -4.3998 -0.01327 47 -4.3815 -0.00963 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6713 2.00000 2 -16.2822 2.00000 3 -16.2787 2.00000 4 -16.2733 2.00000 5 -12.5586 2.00000 6 -12.2894 2.00000 7 -11.6862 2.00000 8 -11.6189 2.00000 9 -11.6105 2.00000 10 -11.3327 2.00000 11 -7.2586 2.00000 12 -7.0139 2.00000 13 -6.1226 2.00000 14 -5.9903 2.00000 15 -5.7125 2.00000 16 -5.5914 2.00000 17 -5.3829 2.00040 18 -5.2813 2.00439 19 -5.2428 2.00927 20 -5.1580 2.03414 21 -5.1180 2.05216 22 -5.0574 2.07090 23 -5.0177 2.05644 24 -5.0126 2.05184 25 -4.9659 1.96639 26 -4.9222 1.79822 27 -4.9019 1.68796 28 -4.8919 1.62606 29 -4.8749 1.51064 30 -4.8684 1.46360 31 -4.8506 1.32773 32 -4.8119 1.00714 33 -4.8026 0.92845 34 -4.7717 0.67349 35 -4.7601 0.58345 36 -4.7438 0.46516 37 -4.7409 0.44483 38 -4.7032 0.21818 39 -4.6837 0.12846 40 -4.6680 0.06969 41 -4.6407 -0.00429 42 -4.5554 -0.07009 43 -4.5327 -0.06412 44 -4.4921 -0.04659 45 -4.4317 -0.02198 46 -4.4059 -0.01469 47 -4.3774 -0.00894 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6712 2.00000 2 -16.2821 2.00000 3 -16.2787 2.00000 4 -16.2733 2.00000 5 -12.5586 2.00000 6 -12.2894 2.00000 7 -11.6862 2.00000 8 -11.6189 2.00000 9 -11.6105 2.00000 10 -11.3326 2.00000 11 -7.2586 2.00000 12 -7.0139 2.00000 13 -6.1229 2.00000 14 -5.9941 2.00000 15 -5.7079 2.00000 16 -5.5980 2.00000 17 -5.3906 2.00033 18 -5.2759 2.00490 19 -5.2421 2.00938 20 -5.1378 2.04304 21 -5.1245 2.04916 22 -5.0921 2.06317 23 -5.0213 2.05931 24 -4.9662 1.96697 25 -4.9351 1.85777 26 -4.9098 1.73331 27 -4.9042 1.70114 28 -4.8786 1.53667 29 -4.8726 1.49452 30 -4.8623 1.41817 31 -4.8427 1.26412 32 -4.8111 0.99994 33 -4.7974 0.88475 34 -4.7785 0.72857 35 -4.7740 0.69180 36 -4.7689 0.65185 37 -4.7287 0.36446 38 -4.7145 0.27869 39 -4.7113 0.26121 40 -4.6741 0.09100 41 -4.6685 0.07140 42 -4.5494 -0.06899 43 -4.5181 -0.05837 44 -4.4996 -0.05008 45 -4.4317 -0.02198 46 -4.4018 -0.01372 47 -4.3815 -0.00964 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.933 16.732 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.732 20.094 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -7.351 0.006 -0.001 -10.196 0.008 -0.002 0.000 0.000 0.006 -7.364 -0.000 0.008 -10.215 -0.000 -0.000 -0.000 -0.001 -0.000 -7.350 -0.002 -0.000 -10.195 0.000 0.000 -10.196 0.008 -0.002 -13.494 0.013 -0.003 0.000 -0.000 0.008 -10.215 -0.000 0.013 -13.524 -0.000 -0.000 -0.000 -0.002 -0.000 -10.195 -0.003 -0.000 -13.493 total augmentation occupancy for first ion, spin component: 1 2.639 -0.307 -0.008 0.024 0.019 -0.001 0.002 -0.004 -0.307 0.058 0.023 -0.052 -0.011 -0.001 0.002 0.001 -0.008 0.023 1.073 0.045 -0.004 -0.010 0.005 -0.003 0.024 -0.052 0.045 0.974 -0.005 0.005 -0.022 0.002 0.019 -0.011 -0.004 -0.005 1.081 -0.003 0.002 -0.010 -0.001 -0.001 -0.010 0.005 -0.003 0.000 -0.000 0.000 0.002 0.002 0.005 -0.022 0.002 -0.000 0.001 -0.000 -0.004 0.001 -0.003 0.002 -0.010 0.000 -0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -280.62022 13.62939 -328.87700 -31.62625 -40.55955 -25.73467 Hartree 299.01760 580.38503 275.12667 -23.60430 -33.05594 -13.37563 E(xc) -193.17820 -193.00233 -193.30555 0.04616 -0.07418 -0.06104 Local -650.99846 -1229.51859 -565.64862 58.65515 73.43169 45.51428 n-local 169.77198 168.72779 164.62644 -1.71713 -0.82983 -4.10626 augment -34.20988 -34.04315 -32.73870 0.32766 0.27430 1.04458 Kinetic 662.35164 661.58527 654.93309 -2.09591 2.61643 -1.48615 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.3962500 -26.7673080 -20.4143774 -0.0146096 1.8029233 1.7951026 in kB -16.6123907 -19.8546176 -15.1423392 -0.0108366 1.3373162 1.3315151 external PRESSURE = -17.2031158 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.619E+01 -.263E+01 0.573E+01 -.629E+01 0.357E+01 -.753E+01 -.281E-01 -.137E+01 0.285E+01 -.445E-02 -.608E-02 -.111E-03 0.155E+02 0.866E+01 -.202E+02 -.156E+02 -.842E+01 0.206E+02 0.577E-01 -.108E+00 -.710E+00 -.213E-02 0.514E-02 0.154E-02 -.207E+02 -.916E+01 0.724E+01 0.202E+02 0.952E+01 -.740E+01 0.816E+00 -.529E+00 0.155E+00 0.982E-02 -.170E-03 0.416E-02 -.187E+01 -.385E+01 -.194E+02 0.127E+01 0.438E+01 0.201E+02 0.721E+00 -.605E+00 -.964E+00 -.931E-02 0.511E-02 0.583E-03 -.136E+02 0.878E+01 0.731E+01 0.118E+02 -.109E+02 -.437E+01 0.180E+01 0.189E+01 -.271E+01 -.957E-02 -.108E-01 0.649E-02 -.146E+02 -.329E+01 -.131E+02 0.155E+02 0.441E+01 0.135E+02 -.138E+01 -.171E+01 -.599E+00 0.133E-02 -.168E-02 -.757E-03 -.162E+02 0.437E+01 -.227E+02 0.167E+02 -.468E+01 0.228E+02 -.990E+00 0.574E+00 -.293E+00 -.718E-02 -.547E-02 -.516E-02 0.251E+02 0.105E+01 0.247E+01 -.275E+02 -.102E+01 -.256E+01 0.352E+01 -.922E-01 0.682E-01 0.915E-02 -.399E-02 0.210E-02 0.281E+02 -.151E+02 0.169E+02 -.305E+02 0.169E+02 -.166E+02 0.281E+01 -.175E+01 -.216E+00 -.806E-02 0.154E-01 0.425E-02 -.765E+01 0.158E+02 0.184E+02 0.856E+01 -.159E+02 -.185E+02 -.122E+01 0.214E+00 0.229E+00 -.124E-01 0.365E-02 0.216E-02 -.761E+01 0.671E+01 0.110E+02 0.947E+01 -.895E+01 -.115E+02 -.189E+01 0.223E+01 0.539E+00 -.426E-02 0.848E-02 -.259E-02 -.311E+01 -.129E+01 0.264E+01 0.302E+01 0.126E+01 -.253E+01 -.160E-02 0.131E-01 -.467E-02 0.886E-03 0.855E-03 -.968E-03 -.179E+02 -.591E+01 0.144E+02 0.197E+02 0.713E+01 -.160E+02 -.203E+01 -.125E+01 0.155E+01 -.820E-03 -.291E-02 0.102E-02 0.555E+01 -.118E+01 -.823E+01 -.570E+01 0.104E+01 0.780E+01 -.439E-01 0.406E-01 -.101E+00 0.157E-02 -.180E-02 -.164E-02 -.134E+01 0.719E+00 -.211E+01 0.147E+01 -.422E+00 0.195E+01 0.296E-01 0.972E-01 0.131E-01 -.193E-02 -.109E-02 -.267E-02 -.795E+01 -.198E+01 0.352E+01 0.786E+01 0.203E+01 -.352E+01 -.514E-01 0.103E+00 0.709E-02 -.219E-03 0.354E-02 -.115E-03 -.518E+01 -.172E+01 -.387E+01 0.533E+01 0.162E+01 0.391E+01 -.461E-02 -.706E-01 0.473E-01 -.217E-02 0.176E-02 0.247E-02 0.293E+01 0.222E+01 -.383E+01 -.295E+01 -.194E+01 0.373E+01 -.774E-02 0.473E-01 -.112E-01 0.266E-02 -.606E-04 -.617E-03 0.643E+01 -.565E+00 0.312E+01 -.636E+01 0.527E+00 -.285E+01 -.154E-02 -.433E-01 0.880E-01 -.348E-02 -.271E-02 0.349E-02 0.492E+01 -.246E+01 -.219E+01 -.516E+01 0.288E+01 0.241E+01 -.640E-01 -.412E-01 0.357E-01 0.110E-02 -.945E-03 0.172E-03 -.109E+01 -.262E+01 0.837E+00 0.102E+01 0.237E+01 -.120E+01 0.106E-01 -.752E-01 -.146E-01 0.212E-02 -.507E-03 0.966E-03 0.205E+01 -.203E+01 0.699E+01 -.231E+01 0.189E+01 -.656E+01 -.342E-01 -.391E-01 0.912E-01 0.978E-03 -.934E-03 0.629E-03 0.348E+01 0.130E+01 -.107E+02 -.327E+01 -.100E+01 0.981E+01 0.108E+00 0.112E+00 -.104E+00 -.364E-03 -.336E-02 -.335E-02 0.742E+01 -.151E+01 -.562E+01 -.701E+01 0.958E+00 0.501E+01 0.643E-01 -.128E+00 -.772E-01 0.262E-02 0.201E-02 -.163E-03 0.963E+01 0.408E+01 0.195E+01 -.951E+01 -.384E+01 -.172E+01 -.361E-01 0.883E-01 -.457E-01 0.353E-02 -.820E-03 0.312E-02 -.164E+01 0.186E+01 -.464E+00 0.169E+01 -.204E+01 0.675E+00 -.424E-02 0.703E-01 0.257E-01 0.751E-03 0.229E-03 0.189E-04 -.314E+01 0.187E+00 -.335E+01 0.290E+01 0.104E+00 0.331E+01 -.283E-01 0.277E-01 0.119E-01 0.729E-03 0.595E-03 0.105E-02 0.563E+01 -.627E+00 0.825E+01 -.588E+01 0.920E+00 -.784E+01 -.313E-01 0.193E-02 0.941E-01 0.108E-02 -.746E-03 0.175E-02 -.127E+01 0.254E+01 0.493E+01 0.140E+01 -.235E+01 -.479E+01 -.120E-01 -.252E-01 0.283E-02 0.123E-02 -.113E-02 0.378E-04 ----------------------------------------------------------------------------------------------- -.202E+01 0.232E+01 0.273E-01 0.169E-13 0.844E-14 -.124E-13 0.207E+01 -.232E+01 -.484E-01 -.268E-01 0.156E-02 0.179E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.79558 11.76769 6.98142 -0.134983 -0.436800 1.048827 14.69419 7.52088 9.62715 -0.057081 0.140861 -0.264468 6.93335 5.19129 5.36367 0.340478 -0.167911 -0.000570 1.43464 3.73367 9.76879 0.114091 -0.069010 -0.330119 3.89799 0.88172 5.70896 -0.022856 -0.209092 0.236720 7.10121 1.81108 10.18063 -0.486430 -0.598956 -0.200153 3.17412 0.04556 10.38830 -0.447688 0.263963 -0.196337 11.56740 0.32928 7.02002 1.131746 -0.062466 -0.017667 0.22795 8.92495 4.05860 0.384287 -0.008166 0.043208 2.07274 5.52914 4.59851 -0.325065 0.065319 0.102791 1.21166 7.76917 3.74853 -0.038399 0.006452 0.038743 7.58684 7.90211 2.05708 -0.088599 -0.017706 0.099341 4.99708 1.56219 4.84639 -0.223264 -0.032285 -0.002572 12.45490 11.27947 10.35253 -0.199756 -0.094171 -0.530543 1.70496 9.68326 0.52216 0.152552 0.393576 -0.148840 4.29460 8.84225 4.06084 -0.142605 0.154021 0.010833 4.09454 6.50480 8.83803 0.144765 -0.172485 0.085045 10.11163 8.93805 10.07623 -0.024609 0.330189 -0.115869 14.54790 3.82208 6.09668 0.060845 -0.083876 0.357015 12.95239 2.98889 8.05355 -0.309575 0.375971 0.258496 10.14745 4.01862 5.68154 -0.055008 -0.323765 -0.376377 11.74072 2.45789 3.91779 -0.288381 -0.181281 0.525774 0.20968 10.61660 9.22531 0.322872 0.408346 -0.973410 12.10919 4.55455 9.63382 0.482591 -0.681702 -0.688112 13.16477 9.34635 7.49058 0.089311 0.331244 0.185192 7.59735 10.28666 8.78102 0.042019 -0.101595 0.237001 7.09423 7.47590 8.81691 -0.262246 0.319457 -0.029002 13.04229 -0.33462 3.84736 -0.281046 0.293790 0.508824 8.51802 2.03943 3.53457 0.122035 0.158079 0.136230 ----------------------------------------------------------------------------------- total drift: 0.016215 0.001216 -0.003178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -28.5881814500 eV energy without entropy= -28.2206595771 energy(sigma->0) = -28.46567416 d Force =-0.2321519E+01[-0.154E+01,-0.310E+01] d Energy =-0.2312007E+01-0.951E-02 d Force = 0.1997715E+02[ 0.165E+02, 0.234E+02] d Ewald = 0.1976003E+02 0.217E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.456E+00 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 104.8119 eigenvalue spectrum of G is494.7607120.1579 51.4899 49.4257 0.3652 7.2635 10.2202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5757124E+00 (-0.3879376E+01) number of electron 64.0000029 magnetization augmentation part -0.5595350 magnetization free energy = -0.280124769905E+02 energy without entropy= -0.276597868315E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1002034E+01 (-0.3482590E+00) number of electron 64.0000009 magnetization augmentation part -0.6429111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0431 0.0431 free energy = -0.290145111509E+02 energy without entropy= -0.287303674966E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.6808305E+00 (-0.1651382E+00) number of electron 64.0000045 magnetization augmentation part -0.2564979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0683 0.1050 0.0316 free energy = -0.283336806340E+02 energy without entropy= -0.281038207433E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1216759E+00 (-0.5854389E-01) number of electron 64.0000016 magnetization augmentation part -0.8280473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1018 0.2380 0.0375 0.0300 free energy = -0.282120047491E+02 energy without entropy= -0.278508046144E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1856742E-01 (-0.1243360E+00) number of electron 64.0000034 magnetization augmentation part -0.5860308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1108 0.3344 0.0535 0.0317 0.0238 free energy = -0.281934373292E+02 energy without entropy= -0.279045855456E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 6) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.3741863E-02 (-0.7641404E-01) number of electron 64.0000030 magnetization augmentation part -0.4490636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1335 0.4915 0.0922 0.0322 0.0322 0.0197 free energy = -0.281896954664E+02 energy without entropy= -0.278942866671E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 7) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.4280175E-01 (-0.7060897E-01) number of electron 64.0000030 magnetization augmentation part -0.4412804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1344 0.5532 0.1188 0.0525 0.0315 0.0315 0.0186 free energy = -0.281468937145E+02 energy without entropy= -0.278478212012E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4535242E-01 (-0.2100319E-01) number of electron 64.0000031 magnetization augmentation part -0.5681098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1534 0.5706 0.2705 0.1052 0.0464 0.0311 0.0311 0.0188 free energy = -0.281015412968E+02 energy without entropy= -0.277466147770E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 9) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5230338E-02 (-0.5595567E-02) number of electron 64.0000030 magnetization augmentation part -0.5151494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1687 0.4917 0.4917 0.1390 0.0996 0.0465 0.0312 0.0312 0.0188 free energy = -0.281067716350E+02 energy without entropy= -0.277612586831E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 10) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.7244395E-03 (-0.3169747E-02) number of electron 64.0000030 magnetization augmentation part -0.5505535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1889 0.5960 0.5960 0.1974 0.1000 0.0829 0.0465 0.0312 0.0312 0.0188 free energy = -0.281060471955E+02 energy without entropy= -0.277505667932E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1570425E-02 (-0.2270678E-02) number of electron 64.0000029 magnetization augmentation part -0.5423210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2345 0.8118 0.8118 0.2714 0.1482 0.1011 0.0728 0.0464 0.0312 0.0312 0.0188 free energy = -0.281044767702E+02 energy without entropy= -0.277506276923E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2874588E-04 (-0.1096226E-02) number of electron 64.0000028 magnetization augmentation part -0.5658570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2886 1.0895 1.0895 0.3472 0.2111 0.1374 0.1012 0.0188 0.0312 0.0312 0.0464 0.0712 free energy = -0.281045055161E+02 energy without entropy= -0.277446924612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2104426E-04 (-0.5635434E-03) number of electron 64.0000028 magnetization augmentation part -0.5663157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3170 1.2528 1.2528 0.4047 0.2858 0.1709 0.1371 0.1012 0.0188 0.0312 0.0312 0.0464 0.0712 free energy = -0.281045265604E+02 energy without entropy= -0.277416645256E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3866647E-04 (-0.2639715E-03) number of electron 64.0000028 magnetization augmentation part -0.5674850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3678 2.1052 0.9365 0.6117 0.3451 0.2108 0.1395 0.1323 0.1012 0.0188 0.0312 0.0312 0.0464 0.0711 free energy = -0.281044878939E+02 energy without entropy= -0.277445387416E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4409307E-04 (-0.1580792E-03) number of electron 64.0000028 magnetization augmentation part -0.5640035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3723 2.1974 0.9068 0.7197 0.3604 0.2521 0.2044 0.1412 0.1297 0.1012 0.0188 0.0312 0.0312 0.0464 0.0712 free energy = -0.281044438008E+02 energy without entropy= -0.277462851511E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1604015E-04 (-0.7127425E-04) number of electron 64.0000029 magnetization augmentation part -0.5597361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3653 2.1948 0.8886 0.7745 0.3667 0.3270 0.2047 0.1586 0.1399 0.1243 0.1012 0.0188 0.0312 0.0312 0.0464 0.0711 free energy = -0.281044598410E+02 energy without entropy= -0.277459446970E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3748932E-04 (-0.3280559E-04) number of electron 64.0000029 magnetization augmentation part -0.5599880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3979 2.2757 0.9231 0.9231 0.6922 0.3782 0.2730 0.2024 0.0188 0.0312 0.0312 0.0464 0.0711 0.1012 0.1464 0.1293 0.1235 free energy = -0.281044223517E+02 energy without entropy= -0.277465763374E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3811952E-04 (-0.1696880E-04) number of electron 64.0000028 magnetization augmentation part -0.5594168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4290 2.5501 1.1246 1.1246 0.6674 0.3819 0.3221 0.2275 0.1993 0.0188 0.0312 0.0312 0.0464 0.0711 0.1012 0.1440 0.1309 0.1203 free energy = -0.281044604712E+02 energy without entropy= -0.277457445239E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 19) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1197544E-04 (-0.9029689E-05) number of electron 64.0000028 magnetization augmentation part -0.5593131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4412 2.7510 1.1690 1.1690 0.5300 0.5300 0.3786 0.3070 0.2156 0.1953 0.0188 0.0312 0.0312 0.0464 0.0711 0.1012 0.1452 0.1299 0.1209 free energy = -0.281044724466E+02 energy without entropy= -0.277460426760E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 20) --------------------------------------- eigenvalue-minimisations : 223 total energy-change (2. order) : 0.4407351E-05 (-0.2607582E-05) number of electron 64.0000028 magnetization augmentation part -0.5593131 magnetization free energy = -0.281044680393E+02 energy without entropy= -0.277460390399E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8999 2 -74.0134 3 -73.9776 4 -96.2634 5 -95.7034 6 -96.0526 7 -95.9413 8 -96.5196 9 -95.6364 10 -78.8955 11 -40.7101 12 -40.6074 13 -41.0899 14 -40.4444 15 -40.1171 16 -40.4164 17 -40.4456 18 -40.8881 19 -40.8343 20 -40.7345 21 -40.9223 22 -40.9924 23 -41.0771 24 -40.6368 25 -40.7263 26 -40.4902 27 -40.9344 28 -40.4101 29 -40.5228 E-fermi : -4.8067 XC(G=0): -3.2923 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6630 2.00000 2 -16.2856 2.00000 3 -16.2744 2.00000 4 -16.2670 2.00000 5 -12.5748 2.00000 6 -12.2898 2.00000 7 -11.6855 2.00000 8 -11.6666 2.00000 9 -11.6176 2.00000 10 -11.3278 2.00000 11 -7.2619 2.00000 12 -7.0166 2.00000 13 -6.0577 2.00000 14 -5.9677 2.00000 15 -5.6801 2.00000 16 -5.5713 2.00000 17 -5.3905 2.00029 18 -5.2846 2.00374 19 -5.2165 2.01361 20 -5.1291 2.04505 21 -5.1110 2.05338 22 -5.0512 2.07091 23 -5.0082 2.05172 24 -4.9862 2.02195 25 -4.9493 1.92853 26 -4.9289 1.84976 27 -4.8919 1.65345 28 -4.8780 1.56289 29 -4.8704 1.50942 30 -4.8627 1.45369 31 -4.8286 1.18391 32 -4.8185 1.09941 33 -4.7955 0.90503 34 -4.7729 0.71822 35 -4.7682 0.68067 36 -4.7478 0.52433 37 -4.7382 0.45619 38 -4.7166 0.31641 39 -4.6773 0.11996 40 -4.6569 0.04811 41 -4.6470 0.02059 42 -4.5685 -0.07055 43 -4.5384 -0.06733 44 -4.5008 -0.05262 45 -4.4621 -0.03510 46 -4.4100 -0.01685 47 -4.3942 -0.01300 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6629 2.00000 2 -16.2856 2.00000 3 -16.2744 2.00000 4 -16.2670 2.00000 5 -12.5748 2.00000 6 -12.2898 2.00000 7 -11.6855 2.00000 8 -11.6666 2.00000 9 -11.6176 2.00000 10 -11.3278 2.00000 11 -7.2619 2.00000 12 -7.0166 2.00000 13 -6.0584 2.00000 14 -5.9705 2.00000 15 -5.6752 2.00000 16 -5.5777 2.00000 17 -5.3923 2.00028 18 -5.2849 2.00372 19 -5.2222 2.01236 20 -5.1324 2.04352 21 -5.1056 2.05581 22 -5.0703 2.06857 23 -5.0059 2.04935 24 -4.9477 1.92317 25 -4.9111 1.76352 26 -4.9054 1.73304 27 -4.8918 1.65294 28 -4.8757 1.54722 29 -4.8717 1.51868 30 -4.8556 1.39989 31 -4.8267 1.16787 32 -4.8099 1.02699 33 -4.7968 0.91590 34 -4.7726 0.71604 35 -4.7678 0.67713 36 -4.7645 0.65169 37 -4.7520 0.55521 38 -4.7261 0.37540 39 -4.7060 0.25583 40 -4.6705 0.09388 41 -4.6571 0.04874 42 -4.5684 -0.07057 43 -4.5364 -0.06678 44 -4.5011 -0.05277 45 -4.4632 -0.03557 46 -4.4108 -0.01707 47 -4.3952 -0.01322 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6629 2.00000 2 -16.2856 2.00000 3 -16.2744 2.00000 4 -16.2669 2.00000 5 -12.5748 2.00000 6 -12.2898 2.00000 7 -11.6855 2.00000 8 -11.6666 2.00000 9 -11.6176 2.00000 10 -11.3279 2.00000 11 -7.2618 2.00000 12 -7.0166 2.00000 13 -6.0571 2.00000 14 -5.9710 2.00000 15 -5.6821 2.00000 16 -5.5711 2.00000 17 -5.3767 2.00042 18 -5.2669 2.00538 19 -5.2249 2.01178 20 -5.1361 2.04185 21 -5.1103 2.05368 22 -5.0436 2.07039 23 -5.0064 2.04992 24 -5.0054 2.04885 25 -4.9577 1.95516 26 -4.9186 1.80210 27 -4.8942 1.66765 28 -4.8881 1.62939 29 -4.8677 1.49059 30 -4.8654 1.47355 31 -4.8443 1.31161 32 -4.8072 1.00395 33 -4.8007 0.94884 34 -4.7662 0.66435 35 -4.7593 0.61051 36 -4.7433 0.49206 37 -4.7402 0.46987 38 -4.6992 0.22010 39 -4.6852 0.15305 40 -4.6559 0.04515 41 -4.6394 0.00226 42 -4.5680 -0.07060 43 -4.5458 -0.06915 44 -4.5063 -0.05509 45 -4.4609 -0.03459 46 -4.4097 -0.01676 47 -4.3956 -0.01330 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6628 2.00000 2 -16.2856 2.00000 3 -16.2744 2.00000 4 -16.2669 2.00000 5 -12.5748 2.00000 6 -12.2898 2.00000 7 -11.6855 2.00000 8 -11.6666 2.00000 9 -11.6177 2.00000 10 -11.3279 2.00000 11 -7.2618 2.00000 12 -7.0166 2.00000 13 -6.0576 2.00000 14 -5.9743 2.00000 15 -5.6769 2.00000 16 -5.5778 2.00000 17 -5.3843 2.00034 18 -5.2641 2.00569 19 -5.2227 2.01224 20 -5.1214 2.04858 21 -5.1046 2.05626 22 -5.0786 2.06629 23 -5.0188 2.06063 24 -4.9582 1.95668 25 -4.9283 1.84719 26 -4.9067 1.74021 27 -4.8996 1.69953 28 -4.8749 1.54119 29 -4.8694 1.50226 30 -4.8556 1.40021 31 -4.8383 1.26331 32 -4.8064 0.99682 33 -4.7927 0.88128 34 -4.7762 0.74489 35 -4.7716 0.70739 36 -4.7640 0.64704 37 -4.7249 0.36739 38 -4.7109 0.28319 39 -4.7074 0.26376 40 -4.6708 0.09485 41 -4.6641 0.07122 42 -4.5621 -0.07091 43 -4.5336 -0.06589 44 -4.5088 -0.05621 45 -4.4599 -0.03417 46 -4.4126 -0.01756 47 -4.3953 -0.01323 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.932 16.731 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.731 20.093 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -7.350 0.006 -0.000 -10.194 0.008 -0.001 0.000 0.000 0.006 -7.363 -0.000 0.008 -10.213 -0.001 -0.000 -0.000 -0.000 -0.000 -7.350 -0.001 -0.001 -10.194 0.000 0.000 -10.194 0.008 -0.001 -13.491 0.013 -0.001 0.000 -0.000 0.008 -10.213 -0.001 0.013 -13.521 -0.001 -0.000 -0.000 -0.001 -0.001 -10.194 -0.001 -0.001 -13.492 total augmentation occupancy for first ion, spin component: 1 2.640 -0.307 -0.011 0.024 0.021 -0.001 0.002 -0.004 -0.307 0.057 0.026 -0.052 -0.013 -0.001 0.002 0.001 -0.011 0.026 1.073 0.046 0.002 -0.009 0.005 -0.003 0.024 -0.052 0.046 0.977 -0.008 0.005 -0.022 0.002 0.021 -0.013 0.002 -0.008 1.075 -0.003 0.002 -0.009 -0.001 -0.001 -0.009 0.005 -0.003 0.000 -0.000 0.000 0.002 0.002 0.005 -0.022 0.002 -0.000 0.001 -0.000 -0.004 0.001 -0.003 0.002 -0.009 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -280.07804 4.40532 -327.52778 -31.03983 -41.42453 -24.52263 Hartree 299.14730 572.46504 275.68106 -23.26092 -33.51450 -12.21306 E(xc) -193.16409 -193.00054 -193.27839 0.06154 -0.09295 -0.05820 Local -651.97717 -1212.32358 -567.40369 57.73567 74.94067 43.56402 n-local 169.97157 168.61455 164.67714 -1.91404 -1.00039 -4.08880 augment -34.25360 -34.01475 -32.73695 0.38025 0.30531 1.04060 Kinetic 662.83412 662.33330 654.83963 -2.29753 3.03180 -2.01252 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.0506313 -26.0513585 -20.2796917 -0.3348620 2.2454199 1.7093964 in kB -16.3560285 -19.3235629 -15.0424363 -0.2483835 1.6655374 1.2679427 external PRESSURE = -16.9073426 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.652E+01 -.313E+01 0.574E+01 -.673E+01 0.416E+01 -.753E+01 0.953E-01 -.149E+01 0.282E+01 -.183E-02 0.787E-02 -.126E-01 0.152E+02 0.990E+01 -.201E+02 -.151E+02 -.990E+01 0.207E+02 -.255E+00 0.302E+00 -.102E+01 0.464E-03 0.380E-02 -.337E-02 -.212E+02 -.903E+01 0.720E+01 0.208E+02 0.939E+01 -.736E+01 0.778E+00 -.516E+00 0.165E+00 -.191E-02 -.182E-02 0.306E-02 -.136E+01 -.439E+01 -.191E+02 0.674E+00 0.516E+01 0.197E+02 0.848E+00 -.959E+00 -.902E+00 0.586E-02 -.119E-01 0.179E-02 -.129E+02 0.903E+01 0.659E+01 0.112E+02 -.111E+02 -.352E+01 0.167E+01 0.184E+01 -.279E+01 0.160E-02 0.236E-02 -.160E-03 -.140E+02 -.323E+01 -.130E+02 0.149E+02 0.423E+01 0.134E+02 -.129E+01 -.156E+01 -.553E+00 0.205E-02 0.353E-02 -.123E-02 -.161E+02 0.433E+01 -.220E+02 0.168E+02 -.482E+01 0.221E+02 -.120E+01 0.793E+00 -.230E+00 0.902E-02 0.732E-02 0.216E-02 0.236E+02 0.129E+01 0.244E+01 -.257E+02 -.155E+01 -.242E+01 0.319E+01 0.432E+00 -.126E+00 -.111E-01 0.242E-02 0.987E-04 0.284E+02 -.145E+02 0.168E+02 -.309E+02 0.161E+02 -.165E+02 0.284E+01 -.163E+01 -.246E+00 0.281E-02 -.606E-02 -.752E-03 -.722E+01 0.155E+02 0.182E+02 0.810E+01 -.156E+02 -.183E+02 -.119E+01 0.188E+00 0.213E+00 0.776E-02 -.648E-02 -.109E-01 -.785E+01 0.676E+01 0.108E+02 0.975E+01 -.895E+01 -.113E+02 -.193E+01 0.220E+01 0.531E+00 0.103E-02 -.314E-02 0.115E-02 -.311E+01 -.130E+01 0.263E+01 0.302E+01 0.127E+01 -.253E+01 -.177E-02 0.132E-01 -.468E-02 -.452E-03 0.140E-03 -.227E-03 -.179E+02 -.582E+01 0.145E+02 0.197E+02 0.706E+01 -.162E+02 -.204E+01 -.125E+01 0.158E+01 -.107E-02 -.506E-03 0.579E-03 0.553E+01 -.138E+01 -.783E+01 -.568E+01 0.122E+01 0.745E+01 -.426E-01 0.363E-01 -.878E-01 -.280E-02 0.406E-02 -.137E-02 -.138E+01 0.690E+00 -.199E+01 0.149E+01 -.399E+00 0.184E+01 0.287E-01 0.956E-01 0.182E-01 0.330E-02 0.169E-02 0.337E-02 -.782E+01 -.213E+01 0.349E+01 0.775E+01 0.217E+01 -.349E+01 -.471E-01 0.101E+00 0.630E-02 -.653E-03 0.381E-03 -.313E-03 -.501E+01 -.170E+01 -.389E+01 0.516E+01 0.160E+01 0.393E+01 -.291E-02 -.699E-01 0.477E-01 0.302E-02 -.140E-02 0.120E-03 0.298E+01 0.210E+01 -.380E+01 -.298E+01 -.183E+01 0.370E+01 -.715E-02 0.475E-01 -.117E-01 -.352E-02 0.161E-02 -.133E-02 0.620E+01 -.689E+00 0.315E+01 -.620E+01 0.617E+00 -.283E+01 -.943E-02 -.452E-01 0.919E-01 0.182E-02 -.561E-05 -.221E-02 0.491E+01 -.255E+01 -.249E+01 -.507E+01 0.286E+01 0.253E+01 -.481E-01 -.559E-01 0.345E-02 -.269E-02 0.101E-03 0.180E-02 -.996E+00 -.275E+01 0.891E+00 0.944E+00 0.250E+01 -.122E+01 0.100E-01 -.787E-01 -.949E-02 0.103E-03 -.115E-02 0.936E-03 0.200E+01 -.208E+01 0.696E+01 -.225E+01 0.193E+01 -.652E+01 -.348E-01 -.416E-01 0.925E-01 -.360E-03 0.275E-03 0.702E-03 0.332E+01 0.968E+00 -.106E+02 -.312E+01 -.706E+00 0.975E+01 0.109E+00 0.111E+00 -.105E+00 0.989E-03 0.799E-02 -.186E-02 0.704E+01 -.110E+01 -.531E+01 -.667E+01 0.685E+00 0.482E+01 0.511E-01 -.102E+00 -.524E-01 -.320E-02 -.535E-02 -.502E-03 0.100E+02 0.331E+01 0.236E+01 -.978E+01 -.327E+01 -.201E+01 -.122E-01 0.500E-01 -.305E-01 -.512E-02 0.536E-02 -.647E-02 -.153E+01 0.175E+01 -.530E+00 0.159E+01 -.195E+01 0.730E+00 -.122E-02 0.662E-01 0.216E-01 0.988E-04 0.159E-02 -.331E-03 -.309E+01 0.909E-01 -.340E+01 0.286E+01 0.205E+00 0.336E+01 -.274E-01 0.264E-01 0.121E-01 0.277E-03 -.608E-04 0.688E-03 0.572E+01 -.837E+00 0.802E+01 -.595E+01 0.110E+01 -.763E+01 -.264E-01 -.619E-02 0.862E-01 -.857E-03 0.383E-03 0.123E-02 -.131E+01 0.243E+01 0.486E+01 0.143E+01 -.226E+01 -.474E+01 -.131E-01 -.279E-01 0.206E-02 0.273E-03 -.553E-03 0.727E-03 ----------------------------------------------------------------------------------------------- -.143E+01 0.152E+01 0.507E+00 -.933E-14 0.711E-14 -.799E-14 0.143E+01 -.153E+01 -.479E+00 0.490E-02 0.124E-01 -.253E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.77095 11.74936 6.95705 -0.118970 -0.455504 1.023528 14.67804 7.57697 9.62317 -0.172552 0.308663 -0.384037 6.90302 5.20550 5.36370 0.319658 -0.155402 0.006956 1.44956 3.68670 9.79711 0.166903 -0.200581 -0.292037 3.90261 0.89130 5.71136 -0.048919 -0.211668 0.284684 7.14447 1.87748 10.19865 -0.456440 -0.552529 -0.185556 3.19726 0.03190 10.41879 -0.488817 0.312598 -0.190246 11.45704 0.36494 6.98259 1.038826 0.175316 -0.107412 0.20130 8.92090 4.05609 0.334739 0.017557 0.061452 2.10071 5.52624 4.58877 -0.310095 0.062881 0.095948 1.20583 7.78202 3.75139 -0.024930 0.006491 0.038277 7.59232 7.90376 2.05029 -0.091722 -0.016121 0.100162 4.99350 1.56356 4.84151 -0.185019 -0.009144 -0.052912 12.47890 11.27491 10.40244 -0.192271 -0.113760 -0.470188 1.68976 9.65550 0.53483 0.145424 0.387698 -0.125361 4.30973 8.82614 4.05807 -0.121447 0.139051 0.007150 4.08267 6.51668 8.83241 0.150639 -0.174645 0.083355 10.11957 8.91551 10.08563 -0.016842 0.324731 -0.116277 14.52767 3.81926 6.08014 -0.008301 -0.117446 0.410894 12.99500 2.98763 8.02695 -0.218478 0.256875 0.040405 10.15744 4.03938 5.71271 -0.042876 -0.335168 -0.334868 11.75964 2.47351 3.88889 -0.286422 -0.193795 0.538141 0.23391 10.62915 9.21696 0.312094 0.379745 -0.980277 12.07204 4.61017 9.68741 0.423112 -0.522768 -0.544796 13.17436 9.26808 7.50009 0.242773 0.099352 0.309338 7.60327 10.28173 8.75709 0.054231 -0.127730 0.222007 7.10933 7.45180 8.81763 -0.255728 0.322154 -0.035406 13.06472 -0.36581 3.81408 -0.257832 0.255996 0.477554 8.50477 2.02464 3.52115 0.109262 0.137153 0.119525 ----------------------------------------------------------------------------------- total drift: 0.007774 0.004065 0.003263 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -28.1044680393 eV energy without entropy= -27.7460390399 energy(sigma->0) = -27.98499171 d Force =-0.4843512E+00[-0.431E+00,-0.538E+00] d Energy =-0.4837134E+00-0.638E-03 d Force = 0.7334302E+01[ 0.704E+01, 0.762E+01] d Ewald = 0.7332655E+01 0.165E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.417E+00 g(Stress)= 0.000E+00 retain information from N= 6 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 88.9664 eigenvalue spectrum of G is338.3714139.5707 38.3747 2.2473 7.6171 7.6171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1064390E+01 (-0.1613772E+02) number of electron 64.0000039 magnetization augmentation part -0.5857676 magnetization free energy = -0.270400819495E+02 energy without entropy= -0.266730921388E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3625420E+01 (-0.1719509E+01) number of electron 64.0000011 magnetization augmentation part -0.3888136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0813 0.0813 free energy = -0.306655015461E+02 energy without entropy= -0.306119793678E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.1153697E+01 (-0.1151987E+01) number of electron 64.0000057 magnetization augmentation part -0.4802721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1094 0.1773 0.0415 free energy = -0.295118050270E+02 energy without entropy= -0.294181578314E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.6209043E+00 (-0.6619898E+00) number of electron 64.0000070 magnetization augmentation part -0.0943955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1358 0.3187 0.0493 0.0392 free energy = -0.288909007438E+02 energy without entropy= -0.287882614073E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 5) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.6610736E+00 (-0.1709543E+00) number of electron 64.0000014 magnetization augmentation part -1.2719274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1647 0.5092 0.0755 0.0397 0.0342 free energy = -0.282298271801E+02 energy without entropy= -0.279835882225E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7403443E-01 (-0.5080131E+00) number of electron 64.0000036 magnetization augmentation part -0.4371648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1646 0.5890 0.1125 0.0563 0.0372 0.0280 free energy = -0.283038616052E+02 energy without entropy= -0.282246823651E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 7) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3807703E+00 (-0.2073588E+00) number of electron 64.0000066 magnetization augmentation part -0.1544207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1525 0.5712 0.1730 0.0686 0.0377 0.0377 0.0269 free energy = -0.279230913035E+02 energy without entropy= -0.277817319196E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 8) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2728381E+00 (-0.1028253E+00) number of electron 64.0000057 magnetization augmentation part -0.3801722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1555 0.4491 0.3551 0.1179 0.0582 0.0408 0.0408 0.0265 free energy = -0.276502532029E+02 energy without entropy= -0.273891924146E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 9) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) : 0.3239908E-01 (-0.2267476E-01) number of electron 64.0000054 magnetization augmentation part -0.3688175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1702 0.4731 0.4731 0.1518 0.0976 0.0602 0.0396 0.0396 0.0265 free energy = -0.276178541261E+02 energy without entropy= -0.273306322264E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4652540E-01 (-0.1715707E-01) number of electron 64.0000043 magnetization augmentation part -0.4894607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1960 0.5621 0.5621 0.2323 0.1536 0.0874 0.0604 0.0397 0.0397 0.0265 free energy = -0.275713287274E+02 energy without entropy= -0.272163987277E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 11) --------------------------------------- eigenvalue-minimisations : 699 total energy-change (2. order) :-0.9342148E-02 (-0.9463639E-02) number of electron 64.0000041 magnetization augmentation part -0.5951702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2143 0.6751 0.6751 0.2959 0.1537 0.1002 0.0765 0.0607 0.0397 0.0397 0.0265 free energy = -0.275806708756E+02 energy without entropy= -0.271899167673E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1298748E-02 (-0.8293672E-02) number of electron 64.0000038 magnetization augmentation part -0.5871291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2365 0.8027 0.8027 0.2605 0.2605 0.1422 0.0954 0.0265 0.0397 0.0397 0.0611 0.0702 free energy = -0.275793721275E+02 energy without entropy= -0.271897950131E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 13) --------------------------------------- eigenvalue-minimisations : 683 total energy-change (2. order) : 0.2136169E-02 (-0.2470463E-02) number of electron 64.0000038 magnetization augmentation part -0.6125660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2807 0.9904 0.9904 0.3717 0.3717 0.1749 0.1409 0.0928 0.0265 0.0397 0.0397 0.0612 0.0689 free energy = -0.275772359590E+02 energy without entropy= -0.271778751739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 14) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) :-0.1802542E-03 (-0.2039952E-02) number of electron 64.0000038 magnetization augmentation part -0.6213701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3197 1.2255 1.2255 0.4452 0.4452 0.2120 0.1421 0.1306 0.0933 0.0265 0.0397 0.0397 0.0611 0.0695 free energy = -0.275774162132E+02 energy without entropy= -0.271834499300E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3819900E-02 (-0.1396035E-02) number of electron 64.0000040 magnetization augmentation part -0.6044423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3482 1.3808 1.3808 0.5098 0.5098 0.3124 0.1904 0.1417 0.1196 0.0265 0.0397 0.0397 0.0929 0.0611 0.0694 free energy = -0.275735963128E+02 energy without entropy= -0.271763491254E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1010800E-02 (-0.7629655E-03) number of electron 64.0000041 magnetization augmentation part -0.5851125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3579 1.4607 1.4607 0.5547 0.5547 0.3428 0.2295 0.1746 0.1426 0.1187 0.0930 0.0265 0.0397 0.0397 0.0611 0.0694 free energy = -0.275725855126E+02 energy without entropy= -0.271835783042E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 17) --------------------------------------- eigenvalue-minimisations : 699 total energy-change (2. order) :-0.1274041E-02 (-0.7078044E-03) number of electron 64.0000040 magnetization augmentation part -0.5854599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3580 1.5126 1.5126 0.5756 0.5756 0.3242 0.3242 0.1853 0.1443 0.0265 0.0397 0.0397 0.1288 0.1156 0.0929 0.0611 0.0694 free energy = -0.275738595540E+02 energy without entropy= -0.271882084692E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.4558455E-03 (-0.3435332E-03) number of electron 64.0000041 magnetization augmentation part -0.5728747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3795 1.6275 1.6275 0.6074 0.6074 0.4305 0.4305 0.2340 0.1806 0.1415 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1211 0.1136 free energy = -0.275734037085E+02 energy without entropy= -0.271914277283E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 19) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2089575E-03 (-0.1652261E-03) number of electron 64.0000042 magnetization augmentation part -0.5600090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4187 1.8223 1.8223 0.7173 0.7173 0.5020 0.5020 0.3549 0.2169 0.1755 0.1427 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126 free energy = -0.275736126660E+02 energy without entropy= -0.271950288616E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1579588E-03 (-0.6912462E-04) number of electron 64.0000042 magnetization augmentation part -0.5549323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4219 2.1071 1.5144 0.8070 0.8070 0.5083 0.5083 0.3936 0.2753 0.2148 0.1762 0.1425 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126 free energy = -0.275737706248E+02 energy without entropy= -0.271971410582E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 21) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.4016620E-05 (-0.4028354E-04) number of electron 64.0000042 magnetization augmentation part -0.5604484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4516 2.4692 1.1752 1.1752 0.8638 0.5979 0.5979 0.4051 0.4051 0.2467 0.2153 0.1756 0.1425 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126 free energy = -0.275737666082E+02 energy without entropy= -0.271948285830E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 22) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.7309911E-05 (-0.1235690E-04) number of electron 64.0000042 magnetization augmentation part -0.5624560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4864 2.7493 1.4501 1.4501 0.7731 0.6494 0.6494 0.4242 0.4242 0.3095 0.2446 0.2105 0.1755 0.1425 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126 free energy = -0.275737739181E+02 energy without entropy= -0.271943849716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 23) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1130299E-04 (-0.6746538E-05) number of electron 64.0000042 magnetization augmentation part -0.5624879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4947 2.8050 1.5289 1.5289 0.6929 0.6929 0.6846 0.4706 0.4706 0.3395 0.3395 0.2368 0.2130 0.1755 0.1426 0.0265 0.0397 0.0397 0.0611 0.0694 0.0930 0.1204 0.1126 free energy = -0.275737852211E+02 energy without entropy= -0.271948408721E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 24) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.6497633E-05 (-0.2638449E-05) number of electron 64.0000042 magnetization augmentation part -0.5624879 magnetization free energy = -0.275737917187E+02 energy without entropy= -0.271957770449E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8715 2 -74.0544 3 -73.9877 4 -96.2413 5 -95.6767 6 -96.0757 7 -95.9464 8 -96.5296 9 -95.6345 10 -78.9025 11 -40.7183 12 -40.6241 13 -41.0531 14 -40.4151 15 -40.1633 16 -40.4518 17 -40.4155 18 -40.8972 19 -40.8799 20 -40.7382 21 -40.9075 22 -40.9810 23 -41.0443 24 -40.6242 25 -40.7039 26 -40.5065 27 -40.9261 28 -40.3971 29 -40.5228 E-fermi : -4.8164 XC(G=0): -3.3011 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6690 2.00000 2 -16.3024 2.00000 3 -16.2836 2.00000 4 -16.2533 2.00000 5 -12.5326 2.00000 6 -12.2773 2.00000 7 -11.6934 2.00000 8 -11.6808 2.00000 9 -11.6335 2.00000 10 -11.3338 2.00000 11 -7.2356 2.00000 12 -7.0160 2.00000 13 -6.0165 2.00000 14 -5.8437 2.00000 15 -5.6168 2.00000 16 -5.5583 2.00000 17 -5.3861 2.00042 18 -5.2791 2.00511 19 -5.1875 2.02476 20 -5.1282 2.04992 21 -5.0949 2.06409 22 -5.0353 2.06475 23 -5.0227 2.05625 24 -4.9933 2.01729 25 -4.9501 1.89704 26 -4.9346 1.83182 27 -4.9070 1.68676 28 -4.8820 1.52366 29 -4.8763 1.48291 30 -4.8626 1.37971 31 -4.8340 1.14860 32 -4.8226 1.05295 33 -4.8078 0.92760 34 -4.7873 0.75711 35 -4.7727 0.63962 36 -4.7576 0.52580 37 -4.7544 0.50236 38 -4.7225 0.29443 39 -4.6939 0.14900 40 -4.6784 0.08760 41 -4.6704 0.06033 42 -4.5997 -0.06349 43 -4.5285 -0.06051 44 -4.4910 -0.04367 45 -4.4827 -0.03991 46 -4.4112 -0.01470 47 -4.3825 -0.00891 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6689 2.00000 2 -16.3024 2.00000 3 -16.2836 2.00000 4 -16.2533 2.00000 5 -12.5326 2.00000 6 -12.2773 2.00000 7 -11.6934 2.00000 8 -11.6808 2.00000 9 -11.6335 2.00000 10 -11.3338 2.00000 11 -7.2356 2.00000 12 -7.0160 2.00000 13 -6.0188 2.00000 14 -5.8477 2.00000 15 -5.6100 2.00000 16 -5.5642 2.00000 17 -5.3745 2.00057 18 -5.2878 2.00428 19 -5.1917 2.02332 20 -5.1258 2.05102 21 -5.1010 2.06180 22 -5.0619 2.07091 23 -5.0092 2.04194 24 -4.9509 1.89997 25 -4.9237 1.77890 26 -4.9096 1.70189 27 -4.8978 1.62976 28 -4.8859 1.55115 29 -4.8805 1.51306 30 -4.8550 1.32055 31 -4.8325 1.13593 32 -4.8297 1.11275 33 -4.8074 0.92422 34 -4.7838 0.72813 35 -4.7785 0.68599 36 -4.7718 0.63313 37 -4.7631 0.56635 38 -4.7324 0.35423 39 -4.7145 0.24976 40 -4.6829 0.10423 41 -4.6777 0.08490 42 -4.5993 -0.06374 43 -4.5441 -0.06618 44 -4.4961 -0.04602 45 -4.4712 -0.03486 46 -4.4053 -0.01332 47 -4.3999 -0.01214 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6689 2.00000 2 -16.3024 2.00000 3 -16.2836 2.00000 4 -16.2533 2.00000 5 -12.5326 2.00000 6 -12.2773 2.00000 7 -11.6934 2.00000 8 -11.6808 2.00000 9 -11.6335 2.00000 10 -11.3338 2.00000 11 -7.2355 2.00000 12 -7.0160 2.00000 13 -6.0158 2.00000 14 -5.8510 2.00000 15 -5.6186 2.00000 16 -5.5585 2.00000 17 -5.3531 2.00098 18 -5.2788 2.00515 19 -5.1932 2.02284 20 -5.1203 2.05354 21 -5.1095 2.05831 22 -5.0350 2.06456 23 -5.0181 2.05204 24 -5.0067 2.03872 25 -4.9554 1.91650 26 -4.9259 1.79044 27 -4.9032 1.66333 28 -4.8941 1.60576 29 -4.8769 1.48684 30 -4.8709 1.44307 31 -4.8441 1.23188 32 -4.8231 1.05671 33 -4.8095 0.94167 34 -4.7786 0.68671 35 -4.7644 0.57658 36 -4.7620 0.55824 37 -4.7483 0.45904 38 -4.7122 0.23737 39 -4.6986 0.16994 40 -4.6781 0.08629 41 -4.6544 0.01486 42 -4.6012 -0.06263 43 -4.5375 -0.06395 44 -4.4958 -0.04586 45 -4.4788 -0.03814 46 -4.4093 -0.01423 47 -4.3834 -0.00906 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6688 2.00000 2 -16.3023 2.00000 3 -16.2836 2.00000 4 -16.2533 2.00000 5 -12.5326 2.00000 6 -12.2773 2.00000 7 -11.6934 2.00000 8 -11.6808 2.00000 9 -11.6335 2.00000 10 -11.3338 2.00000 11 -7.2355 2.00000 12 -7.0159 2.00000 13 -6.0178 2.00000 14 -5.8557 2.00000 15 -5.6113 2.00000 16 -5.5649 2.00000 17 -5.3467 2.00115 18 -5.2768 2.00535 19 -5.1922 2.02316 20 -5.1194 2.05394 21 -5.0974 2.06316 22 -5.0747 2.06966 23 -5.0249 2.05803 24 -4.9614 1.93674 25 -4.9341 1.82952 26 -4.9146 1.73039 27 -4.9034 1.66504 28 -4.8868 1.55671 29 -4.8785 1.49882 30 -4.8615 1.37105 31 -4.8417 1.21250 32 -4.8281 1.09891 33 -4.8011 0.87079 34 -4.7935 0.80820 35 -4.7786 0.68658 36 -4.7714 0.62991 37 -4.7354 0.37336 38 -4.7242 0.30440 39 -4.7075 0.21322 40 -4.6856 0.11454 41 -4.6791 0.08982 42 -4.5882 -0.06848 43 -4.5418 -0.06543 44 -4.5071 -0.05109 45 -4.4668 -0.03303 46 -4.4065 -0.01358 47 -4.3991 -0.01198 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.929 16.727 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.727 20.089 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.347 0.005 0.000 -10.189 0.008 0.000 0.000 0.000 0.005 -7.355 -0.001 0.008 -10.202 -0.002 -0.000 -0.000 0.000 -0.001 -7.349 0.000 -0.002 -10.192 0.000 0.000 -10.189 0.008 0.000 -13.484 0.012 0.000 0.000 0.000 0.008 -10.202 -0.002 0.012 -13.503 -0.002 -0.000 -0.000 0.000 -0.002 -10.192 0.000 -0.002 -13.488 total augmentation occupancy for first ion, spin component: 1 2.656 -0.312 -0.005 0.000 0.024 -0.001 0.002 -0.004 -0.312 0.053 0.016 -0.015 -0.019 -0.000 0.001 0.001 -0.005 0.016 1.063 0.049 0.005 -0.009 0.002 -0.003 0.000 -0.015 0.049 1.000 -0.014 0.002 -0.017 0.002 0.024 -0.019 0.005 -0.014 1.051 -0.003 0.002 -0.010 -0.001 -0.000 -0.009 0.002 -0.003 0.000 -0.000 0.000 0.002 0.001 0.002 -0.017 0.002 -0.000 0.001 -0.000 -0.004 0.001 -0.003 0.002 -0.010 0.000 -0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -284.52464 -1.18202 -326.76656 -31.46579 -36.43252 -26.83817 Hartree 294.27455 566.52924 276.46491 -23.51413 -29.77697 -13.38504 E(xc) -193.13856 -192.91978 -193.27492 0.07417 -0.08309 -0.07477 Local -642.64796 -1200.44504 -569.45571 58.71923 66.98383 47.47541 n-local 170.38170 168.37799 164.68672 -2.10978 -1.29056 -3.93695 augment -34.31803 -33.94932 -32.72541 0.44169 0.38359 1.01758 Kinetic 662.56867 661.54286 656.35431 -2.99072 2.42554 -2.12657 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.9349767 -26.5767765 -19.2473710 -0.8453274 2.2098230 2.1314873 in kB -16.2702418 -19.7132911 -14.2767137 -0.6270205 1.6391335 1.5810281 external PRESSURE = -16.7534155 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.627E+01 -.419E+01 0.458E+01 -.664E+01 0.491E+01 -.530E+01 0.370E+00 -.101E+01 0.111E+01 0.538E-03 -.231E-02 0.491E-02 0.149E+02 0.101E+02 -.202E+02 -.148E+02 -.104E+02 0.208E+02 -.240E+00 0.857E+00 -.110E+01 0.449E-02 -.247E-02 -.151E-02 -.217E+02 -.844E+01 0.684E+01 0.212E+02 0.875E+01 -.705E+01 0.784E+00 -.427E+00 0.248E+00 -.287E-02 -.512E-03 0.371E-02 -.156E+01 -.429E+01 -.184E+02 0.614E+00 0.504E+01 0.190E+02 0.122E+01 -.948E+00 -.816E+00 -.110E-02 0.100E-01 -.342E-02 -.137E+02 0.898E+01 0.552E+01 0.125E+02 -.110E+02 -.177E+01 0.122E+01 0.185E+01 -.345E+01 -.478E-02 0.378E-02 0.272E-02 -.129E+02 -.303E+01 -.125E+02 0.136E+02 0.397E+01 0.129E+02 -.990E+00 -.145E+01 -.483E+00 -.237E-02 0.632E-02 -.411E-02 -.151E+02 0.442E+01 -.202E+02 0.162E+02 -.475E+01 0.199E+02 -.173E+01 0.513E+00 0.240E+00 -.482E-02 -.215E-02 -.619E-02 0.238E+02 0.865E+00 0.178E+01 -.259E+02 -.108E+01 -.192E+01 0.301E+01 0.349E+00 0.144E+00 0.591E-02 0.800E-04 0.187E-02 0.281E+02 -.124E+02 0.170E+02 -.310E+02 0.140E+02 -.169E+02 0.303E+01 -.149E+01 0.104E-01 0.346E-02 -.638E-02 0.527E-02 -.703E+01 0.152E+02 0.180E+02 0.792E+01 -.153E+02 -.181E+02 -.119E+01 0.215E+00 0.164E+00 0.991E-03 -.850E-04 0.289E-02 -.837E+01 0.660E+01 0.110E+02 0.103E+02 -.866E+01 -.115E+02 -.195E+01 0.212E+01 0.569E+00 -.720E-05 -.161E-02 0.806E-03 -.311E+01 -.127E+01 0.267E+01 0.301E+01 0.125E+01 -.256E+01 -.320E-02 0.131E-01 -.448E-02 -.104E-02 -.267E-02 0.849E-03 -.177E+02 -.593E+01 0.146E+02 0.193E+02 0.711E+01 -.162E+02 -.198E+01 -.125E+01 0.159E+01 -.134E-03 0.284E-02 0.396E-03 0.510E+01 -.135E+01 -.747E+01 -.523E+01 0.121E+01 0.707E+01 -.414E-01 0.326E-01 -.939E-01 0.200E-02 -.175E-02 -.215E-02 -.122E+01 0.112E+01 -.237E+01 0.141E+01 -.716E+00 0.212E+01 0.475E-01 0.118E+00 -.994E-03 -.920E-03 -.333E-02 -.952E-03 -.765E+01 -.219E+01 0.346E+01 0.761E+01 0.221E+01 -.346E+01 -.402E-01 0.993E-01 0.435E-02 -.962E-03 -.232E-02 0.119E-02 -.538E+01 -.202E+01 -.383E+01 0.536E+01 0.180E+01 0.389E+01 -.220E-01 -.858E-01 0.537E-01 0.145E-03 0.493E-03 -.671E-03 0.303E+01 0.204E+01 -.377E+01 -.303E+01 -.178E+01 0.368E+01 -.621E-02 0.457E-01 -.127E-01 0.102E-02 -.112E-02 -.149E-02 0.604E+01 -.869E+00 0.312E+01 -.611E+01 0.759E+00 -.275E+01 -.218E-01 -.473E-01 0.938E-01 0.140E-02 0.114E-02 0.544E-03 0.494E+01 -.249E+01 -.274E+01 -.504E+01 0.278E+01 0.264E+01 -.316E-01 -.556E-01 -.185E-01 0.174E-02 0.626E-03 -.109E-02 -.955E+00 -.249E+01 0.913E+00 0.888E+00 0.228E+01 -.122E+01 0.497E-02 -.706E-01 -.724E-02 -.248E-02 0.201E-02 0.298E-03 0.206E+01 -.193E+01 0.656E+01 -.233E+01 0.181E+01 -.616E+01 -.363E-01 -.340E-01 0.788E-01 0.831E-03 0.186E-02 0.151E-02 0.262E+01 -.955E+00 -.863E+01 -.252E+01 0.889E+00 0.817E+01 0.846E-01 0.538E-01 -.277E-01 -.217E-03 -.280E-02 -.301E-02 0.678E+01 -.795E+00 -.506E+01 -.644E+01 0.444E+00 0.463E+01 0.413E-01 -.890E-01 -.406E-01 0.197E-02 0.199E-02 -.986E-03 0.101E+02 0.315E+01 0.235E+01 -.977E+01 -.314E+01 -.201E+01 -.377E-02 0.395E-01 -.344E-01 0.306E-02 -.150E-02 0.321E-02 -.133E+01 0.170E+01 -.543E+00 0.138E+01 -.190E+01 0.731E+00 -.183E-02 0.662E-01 0.190E-01 -.929E-03 -.262E-02 -.108E-02 -.271E+01 0.825E-01 -.346E+01 0.261E+01 0.261E+00 0.340E+01 -.124E-01 0.322E-01 0.120E-01 -.228E-02 -.176E-02 -.162E-02 0.631E+01 -.123E+01 0.797E+01 -.645E+01 0.143E+01 -.763E+01 -.118E-01 -.192E-01 0.738E-01 0.109E-02 -.215E-03 0.159E-02 -.111E+01 0.221E+01 0.449E+01 0.128E+01 -.208E+01 -.440E+01 -.989E-02 -.274E-01 -.963E-03 -.157E-02 0.327E-02 0.202E-02 ----------------------------------------------------------------------------------------------- -.147E+01 0.603E+00 0.168E+01 0.280E-13 0.622E-14 0.000E+00 0.148E+01 -.595E+00 -.168E+01 0.216E-02 -.117E-02 0.550E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.72897 11.76730 6.78587 -0.007888 -0.285804 0.399154 14.67254 7.59923 9.60947 -0.172107 0.543586 -0.451322 6.86625 5.25858 5.39270 0.308404 -0.114537 0.039010 1.51692 3.66719 9.86612 0.279719 -0.194086 -0.227445 3.90638 0.88610 5.72055 -0.033112 -0.193847 0.299940 7.23274 1.92460 10.22160 -0.354040 -0.505478 -0.160027 3.18651 0.02703 10.51438 -0.593672 0.187362 -0.073054 11.46570 0.31496 7.02585 0.985163 0.138357 0.007922 0.16118 8.91550 4.08789 0.213817 0.067845 0.206507 2.10404 5.52068 4.58554 -0.302369 0.074858 0.083854 1.20027 7.80816 3.75678 -0.022976 0.060775 0.052882 7.58985 7.90545 2.05083 -0.102435 -0.012053 0.107062 4.97853 1.56798 4.82161 -0.303324 -0.060669 -0.054958 12.42307 11.38844 10.52688 -0.172160 -0.112689 -0.495343 1.70481 9.68230 0.49318 0.240257 0.519816 -0.255985 4.34263 8.81537 4.05770 -0.079575 0.116461 0.001821 3.98862 6.46284 8.83829 -0.034805 -0.298791 0.116511 10.14413 8.90646 10.09645 -0.010639 0.298388 -0.110878 14.46882 3.80611 6.04516 -0.092441 -0.156795 0.457741 13.03859 3.00208 8.02879 -0.130761 0.236526 -0.114967 10.15045 4.07428 5.72237 -0.064246 -0.284267 -0.312380 11.74349 2.50407 3.81850 -0.315136 -0.153259 0.475842 0.18519 10.55014 9.29378 0.183345 -0.014640 -0.487289 12.04906 4.66867 9.73169 0.377398 -0.437275 -0.467620 13.23710 9.15390 7.37675 0.283206 0.047585 0.305823 7.60881 10.31014 8.74270 0.041843 -0.128571 0.205673 7.17528 7.45658 8.81137 -0.117671 0.374186 -0.046883 13.08778 -0.42409 3.77186 -0.157900 0.178385 0.415044 8.52166 1.96887 3.48231 0.154107 0.108631 0.083364 ----------------------------------------------------------------------------------- total drift: 0.010918 0.006210 0.001797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -27.5737917187 eV energy without entropy= -27.1957770449 energy(sigma->0) = -27.44778683 d Force =-0.5387870E+00[-0.371E+00,-0.706E+00] d Energy =-0.5306763E+00-0.811E-02 d Force = 0.9290468E+01[ 0.861E+01, 0.997E+01] d Ewald = 0.9272730E+01 0.177E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.316E+00 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 106.4436 eigenvalue spectrum of G is444.0165167.2511 92.9399 22.4315 2.4630 8.0015 8.0015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1993136E-01 (-0.1170193E+00) number of electron 64.0000045 magnetization augmentation part -0.5573125 magnetization free energy = -0.275538538640E+02 energy without entropy= -0.271773142317E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1410184E-01 (-0.6477682E-02) number of electron 64.0000044 magnetization augmentation part -0.6098015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0287 0.0287 free energy = -0.275679556994E+02 energy without entropy= -0.271873263590E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) : 0.1191653E-01 (-0.5683592E-02) number of electron 64.0000044 magnetization augmentation part -0.5569611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0764 0.1329 0.0200 free energy = -0.275560391709E+02 energy without entropy= -0.271820333365E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4458107E-02 (-0.3422156E-02) number of electron 64.0000049 magnetization augmentation part -0.5258192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1027 0.2609 0.0285 0.0187 free energy = -0.275604972781E+02 energy without entropy= -0.271952690731E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.4168029E-02 (-0.3146461E-02) number of electron 64.0000043 magnetization augmentation part -0.5841695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1022 0.3226 0.0464 0.0175 0.0224 free energy = -0.275563292487E+02 energy without entropy= -0.271703748475E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1221772E-02 (-0.1728854E-02) number of electron 64.0000046 magnetization augmentation part -0.5504496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1300 0.4752 0.1098 0.0286 0.0198 0.0168 free energy = -0.275575510203E+02 energy without entropy= -0.271874899408E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 7) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) : 0.9212951E-03 (-0.9840882E-03) number of electron 64.0000045 magnetization augmentation part -0.5440921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1360 0.5597 0.1402 0.0511 0.0290 0.0196 0.0167 free energy = -0.275566297251E+02 energy without entropy= -0.271814576421E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1228527E-03 (-0.4165655E-03) number of electron 64.0000045 magnetization augmentation part -0.5768954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1425 0.6076 0.1906 0.0923 0.0424 0.0282 0.0196 0.0167 free energy = -0.275565068724E+02 energy without entropy= -0.271757174660E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 9) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2431002E-03 (-0.2120495E-03) number of electron 64.0000045 magnetization augmentation part -0.5576951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1485 0.5589 0.3135 0.1348 0.0769 0.0389 0.0284 0.0195 0.0167 free energy = -0.275562637722E+02 energy without entropy= -0.271813069965E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 10) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.2325237E-05 (-0.7559735E-04) number of electron 64.0000045 magnetization augmentation part -0.5598733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1855 0.6047 0.6047 0.1718 0.1092 0.0745 0.0396 0.0283 0.0167 0.0195 free energy = -0.275562614470E+02 energy without entropy= -0.271795786619E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 11) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.1880643E-04 (-0.4817034E-04) number of electron 64.0000045 magnetization augmentation part -0.5590684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2638 1.0063 1.0063 0.2180 0.1416 0.0901 0.0718 0.0395 0.0283 0.0167 0.0195 free energy = -0.275562802534E+02 energy without entropy= -0.271786834799E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 12) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.3341796E-04 (-0.3415191E-04) number of electron 64.0000045 magnetization augmentation part -0.5591813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2967 1.2002 1.2002 0.2768 0.1880 0.1343 0.0882 0.0717 0.0395 0.0167 0.0195 0.0283 free energy = -0.275562468354E+02 energy without entropy= -0.271795488605E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 13) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) : 0.4655254E-05 (-0.1411643E-04) number of electron 64.0000045 magnetization augmentation part -0.5595510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3101 1.5202 1.0616 0.3807 0.2156 0.1475 0.1323 0.0879 0.0717 0.0395 0.0167 0.0195 0.0283 free energy = -0.275562421802E+02 energy without entropy= -0.271792970552E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 14) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2506382E-05 (-0.6082617E-05) number of electron 64.0000045 magnetization augmentation part -0.5595510 magnetization free energy = -0.275562396738E+02 energy without entropy= -0.271794503357E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8732 2 -74.0527 3 -73.9865 4 -96.2445 5 -95.6792 6 -96.0735 7 -95.9478 8 -96.5296 9 -95.6371 10 -78.9012 11 -40.7186 12 -40.6219 13 -41.0568 14 -40.4197 15 -40.1593 16 -40.4511 17 -40.4201 18 -40.8950 19 -40.8785 20 -40.7385 21 -40.9069 22 -40.9812 23 -41.0454 24 -40.6212 25 -40.7049 26 -40.5079 27 -40.9263 28 -40.3990 29 -40.5193 E-fermi : -4.8152 XC(G=0): -3.3013 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6677 2.00000 2 -16.3013 2.00000 3 -16.2827 2.00000 4 -16.2544 2.00000 5 -12.5357 2.00000 6 -12.2797 2.00000 7 -11.6938 2.00000 8 -11.6814 2.00000 9 -11.6332 2.00000 10 -11.3349 2.00000 11 -7.2377 2.00000 12 -7.0170 2.00000 13 -6.0140 2.00000 14 -5.8486 2.00000 15 -5.6177 2.00000 16 -5.5593 2.00000 17 -5.3834 2.00044 18 -5.2793 2.00497 19 -5.1876 2.02435 20 -5.1265 2.05017 21 -5.0948 2.06371 22 -5.0347 2.06499 23 -5.0208 2.05556 24 -4.9922 2.01733 25 -4.9495 1.89913 26 -4.9340 1.83450 27 -4.9053 1.68315 28 -4.8808 1.52332 29 -4.8752 1.48300 30 -4.8625 1.38782 31 -4.8322 1.14322 32 -4.8222 1.05943 33 -4.8063 0.92466 34 -4.7860 0.75577 35 -4.7722 0.64499 36 -4.7570 0.52963 37 -4.7524 0.49658 38 -4.7218 0.29701 39 -4.6929 0.14966 40 -4.6767 0.08559 41 -4.6687 0.05862 42 -4.5976 -0.06403 43 -4.5300 -0.06157 44 -4.4910 -0.04417 45 -4.4866 -0.04218 46 -4.4118 -0.01512 47 -4.3869 -0.00985 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6676 2.00000 2 -16.3013 2.00000 3 -16.2827 2.00000 4 -16.2543 2.00000 5 -12.5357 2.00000 6 -12.2796 2.00000 7 -11.6938 2.00000 8 -11.6814 2.00000 9 -11.6332 2.00000 10 -11.3349 2.00000 11 -7.2377 2.00000 12 -7.0169 2.00000 13 -6.0163 2.00000 14 -5.8524 2.00000 15 -5.6109 2.00000 16 -5.5653 2.00000 17 -5.3726 2.00058 18 -5.2878 2.00418 19 -5.1922 2.02278 20 -5.1248 2.05096 21 -5.0994 2.06196 22 -5.0617 2.07090 23 -5.0081 2.04203 24 -4.9489 1.89658 25 -4.9223 1.77757 26 -4.9084 1.70133 27 -4.8967 1.63027 28 -4.8845 1.54886 29 -4.8794 1.51303 30 -4.8547 1.32721 31 -4.8301 1.12523 32 -4.8294 1.11973 33 -4.8060 0.92225 34 -4.7825 0.72710 35 -4.7769 0.68185 36 -4.7714 0.63914 37 -4.7632 0.57555 38 -4.7315 0.35580 39 -4.7139 0.25274 40 -4.6817 0.10391 41 -4.6761 0.08332 42 -4.5976 -0.06403 43 -4.5442 -0.06655 44 -4.4965 -0.04670 45 -4.4751 -0.03705 46 -4.4079 -0.01418 47 -4.4010 -0.01261 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6676 2.00000 2 -16.3013 2.00000 3 -16.2827 2.00000 4 -16.2543 2.00000 5 -12.5357 2.00000 6 -12.2796 2.00000 7 -11.6938 2.00000 8 -11.6814 2.00000 9 -11.6332 2.00000 10 -11.3350 2.00000 11 -7.2375 2.00000 12 -7.0169 2.00000 13 -6.0132 2.00000 14 -5.8556 2.00000 15 -5.6195 2.00000 16 -5.5595 2.00000 17 -5.3515 2.00099 18 -5.2775 2.00516 19 -5.1935 2.02234 20 -5.1206 2.05289 21 -5.1079 2.05851 22 -5.0339 2.06459 23 -5.0165 2.05152 24 -5.0060 2.03935 25 -4.9550 1.91912 26 -4.9252 1.79254 27 -4.9015 1.65995 28 -4.8932 1.60752 29 -4.8757 1.48670 30 -4.8699 1.44424 31 -4.8432 1.23462 32 -4.8211 1.04954 33 -4.8088 0.94555 34 -4.7774 0.68579 35 -4.7637 0.57984 36 -4.7605 0.55536 37 -4.7472 0.45978 38 -4.7114 0.23913 39 -4.6978 0.17148 40 -4.6762 0.08369 41 -4.6531 0.01453 42 -4.5990 -0.06326 43 -4.5391 -0.06493 44 -4.4971 -0.04700 45 -4.4810 -0.03963 46 -4.4099 -0.01467 47 -4.3877 -0.00999 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6675 2.00000 2 -16.3013 2.00000 3 -16.2826 2.00000 4 -16.2543 2.00000 5 -12.5357 2.00000 6 -12.2796 2.00000 7 -11.6938 2.00000 8 -11.6814 2.00000 9 -11.6332 2.00000 10 -11.3350 2.00000 11 -7.2375 2.00000 12 -7.0169 2.00000 13 -6.0152 2.00000 14 -5.8601 2.00000 15 -5.6122 2.00000 16 -5.5659 2.00000 17 -5.3468 2.00111 18 -5.2750 2.00542 19 -5.1927 2.02262 20 -5.1180 2.05404 21 -5.0962 2.06317 22 -5.0742 2.06953 23 -5.0240 2.05824 24 -4.9598 1.93532 25 -4.9329 1.82942 26 -4.9127 1.72595 27 -4.9031 1.67006 28 -4.8854 1.55537 29 -4.8773 1.49810 30 -4.8606 1.37359 31 -4.8407 1.21349 32 -4.8257 1.08890 33 -4.8000 0.87188 34 -4.7919 0.80448 35 -4.7777 0.68825 36 -4.7715 0.63996 37 -4.7346 0.37558 38 -4.7231 0.30432 39 -4.7066 0.21438 40 -4.6847 0.11541 41 -4.6780 0.09003 42 -4.5865 -0.06865 43 -4.5420 -0.06587 44 -4.5083 -0.05218 45 -4.4696 -0.03467 46 -4.4096 -0.01457 47 -4.3997 -0.01235 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.929 16.728 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.728 20.089 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.347 0.005 0.000 -10.189 0.008 0.000 0.000 0.000 0.005 -7.356 -0.001 0.008 -10.203 -0.002 -0.000 -0.000 0.000 -0.001 -7.349 0.000 -0.002 -10.192 0.000 0.000 -10.189 0.008 0.000 -13.484 0.012 0.000 0.000 0.000 0.008 -10.203 -0.002 0.012 -13.504 -0.002 -0.000 -0.000 0.000 -0.002 -10.192 0.000 -0.002 -13.488 total augmentation occupancy for first ion, spin component: 1 2.656 -0.312 -0.005 0.001 0.024 -0.001 0.002 -0.004 -0.312 0.053 0.016 -0.016 -0.019 -0.000 0.001 0.001 -0.005 0.016 1.065 0.049 0.005 -0.009 0.002 -0.003 0.001 -0.016 0.049 0.998 -0.013 0.002 -0.017 0.002 0.024 -0.019 0.005 -0.013 1.052 -0.003 0.002 -0.010 -0.001 -0.000 -0.009 0.002 -0.003 0.000 -0.000 0.000 0.002 0.001 0.002 -0.017 0.002 -0.000 0.001 -0.000 -0.004 0.001 -0.003 0.002 -0.010 0.000 -0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -283.98974 -1.55462 -326.93421 -31.30340 -36.85351 -26.48055 Hartree 294.66228 566.53561 276.40948 -23.39188 -30.10318 -13.15940 E(xc) -193.13295 -192.92208 -193.26976 0.07387 -0.08530 -0.07279 Local -643.51800 -1200.13407 -569.15443 58.46979 67.65402 46.87920 n-local 170.31705 168.36733 164.63186 -2.13107 -1.26241 -3.94018 augment -34.31336 -33.95481 -32.72234 0.44667 0.37496 1.01695 Kinetic 662.63033 661.75838 656.32867 -2.96990 2.49882 -2.16000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.8750990 -26.4349674 -19.2414346 -0.8059155 2.2234034 2.0832301 in kB -16.2258277 -19.6081044 -14.2723104 -0.5977868 1.6492067 1.5452334 external PRESSURE = -16.7020808 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.644E+01 -.403E+01 0.469E+01 -.681E+01 0.477E+01 -.544E+01 0.388E+00 -.102E+01 0.119E+01 -.172E-01 -.263E-03 -.181E-01 0.149E+02 0.101E+02 -.201E+02 -.148E+02 -.104E+02 0.207E+02 -.248E+00 0.815E+00 -.110E+01 -.124E-01 -.364E-02 -.815E-02 -.217E+02 -.848E+01 0.685E+01 0.213E+02 0.880E+01 -.707E+01 0.776E+00 -.437E+00 0.240E+00 0.813E-02 -.418E-02 0.867E-02 -.152E+01 -.429E+01 -.184E+02 0.601E+00 0.505E+01 0.190E+02 0.118E+01 -.965E+00 -.822E+00 -.191E-02 0.755E-03 -.651E-03 -.136E+02 0.897E+01 0.565E+01 0.123E+02 -.110E+02 -.193E+01 0.123E+01 0.185E+01 -.342E+01 -.125E-02 0.917E-02 0.350E-02 -.129E+02 -.303E+01 -.126E+02 0.136E+02 0.396E+01 0.129E+02 -.993E+00 -.144E+01 -.485E+00 0.705E-02 0.122E-02 0.746E-04 -.152E+02 0.439E+01 -.204E+02 0.163E+02 -.474E+01 0.201E+02 -.173E+01 0.546E+00 0.199E+00 0.974E-02 0.349E-02 -.778E-04 0.237E+02 0.935E+00 0.186E+01 -.257E+02 -.115E+01 -.198E+01 0.299E+01 0.355E+00 0.113E+00 -.367E-02 0.182E-02 0.549E-02 0.282E+02 -.126E+02 0.170E+02 -.310E+02 0.142E+02 -.168E+02 0.301E+01 -.149E+01 -.254E-01 -.131E-01 -.455E-02 0.865E-02 -.698E+01 0.152E+02 0.180E+02 0.789E+01 -.153E+02 -.181E+02 -.119E+01 0.212E+00 0.164E+00 -.197E-01 -.138E-01 0.337E-02 -.833E+01 0.662E+01 0.109E+02 0.103E+02 -.868E+01 -.114E+02 -.196E+01 0.212E+01 0.563E+00 -.323E-02 -.548E-02 0.258E-02 -.311E+01 -.127E+01 0.267E+01 0.301E+01 0.125E+01 -.256E+01 -.310E-02 0.130E-01 -.462E-02 0.284E-02 -.107E-02 -.211E-02 -.177E+02 -.590E+01 0.146E+02 0.194E+02 0.709E+01 -.162E+02 -.199E+01 -.125E+01 0.158E+01 0.122E-02 0.306E-02 -.151E-02 0.515E+01 -.137E+01 -.747E+01 -.527E+01 0.122E+01 0.707E+01 -.411E-01 0.325E-01 -.926E-01 -.315E-02 0.158E-02 -.624E-03 -.125E+01 0.106E+01 -.232E+01 0.143E+01 -.673E+00 0.207E+01 0.451E-01 0.115E+00 0.204E-02 0.717E-04 0.138E-02 -.255E-02 -.765E+01 -.220E+01 0.346E+01 0.761E+01 0.222E+01 -.346E+01 -.408E-01 0.997E-01 0.438E-02 0.595E-03 -.247E-02 0.395E-03 -.533E+01 -.198E+01 -.384E+01 0.533E+01 0.178E+01 0.390E+01 -.197E-01 -.836E-01 0.531E-01 0.957E-03 -.166E-02 0.354E-03 0.303E+01 0.203E+01 -.377E+01 -.303E+01 -.177E+01 0.368E+01 -.614E-02 0.459E-01 -.127E-01 -.507E-03 -.488E-04 -.358E-03 0.605E+01 -.859E+00 0.313E+01 -.612E+01 0.750E+00 -.276E+01 -.211E-01 -.471E-01 0.941E-01 -.238E-03 0.970E-03 -.999E-03 0.496E+01 -.247E+01 -.272E+01 -.506E+01 0.276E+01 0.263E+01 -.307E-01 -.545E-01 -.174E-01 -.357E-02 0.185E-02 0.256E-02 -.952E+00 -.252E+01 0.910E+00 0.886E+00 0.230E+01 -.122E+01 0.523E-02 -.715E-01 -.714E-02 0.235E-03 0.398E-04 0.182E-02 0.205E+01 -.194E+01 0.658E+01 -.232E+01 0.182E+01 -.618E+01 -.359E-01 -.347E-01 0.797E-01 -.583E-03 0.237E-03 -.203E-03 0.268E+01 -.843E+00 -.869E+01 -.257E+01 0.795E+00 0.822E+01 0.871E-01 0.581E-01 -.297E-01 -.204E-02 0.964E-03 -.155E-02 0.678E+01 -.784E+00 -.505E+01 -.644E+01 0.439E+00 0.463E+01 0.414E-01 -.888E-01 -.405E-01 -.245E-02 -.126E-02 -.613E-04 0.100E+02 0.312E+01 0.237E+01 -.974E+01 -.312E+01 -.203E+01 -.461E-02 0.400E-01 -.334E-01 -.102E-02 0.271E-03 -.141E-02 -.134E+01 0.168E+01 -.557E+00 0.139E+01 -.188E+01 0.741E+00 -.157E-02 0.649E-01 0.187E-01 0.213E-02 0.175E-02 0.177E-02 -.274E+01 0.905E-01 -.346E+01 0.262E+01 0.254E+00 0.340E+01 -.136E-01 0.324E-01 0.121E-01 0.268E-02 -.122E-02 0.128E-02 0.626E+01 -.122E+01 0.794E+01 -.641E+01 0.142E+01 -.760E+01 -.129E-01 -.185E-01 0.743E-01 -.659E-03 -.232E-03 0.109E-02 -.115E+01 0.222E+01 0.452E+01 0.130E+01 -.209E+01 -.443E+01 -.106E-01 -.273E-01 -.476E-03 0.139E-02 0.286E-04 -.845E-03 ----------------------------------------------------------------------------------------------- -.137E+01 0.645E+00 0.170E+01 0.888E-14 0.222E-14 -.533E-14 0.143E+01 -.618E+00 -.170E+01 -.497E-01 -.113E-01 0.244E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.73534 11.76887 6.79768 -0.002504 -0.287078 0.425187 14.67155 7.59888 9.61252 -0.174515 0.527283 -0.448955 6.86612 5.25470 5.38952 0.306521 -0.118855 0.035193 1.50857 3.66687 9.86140 0.266451 -0.199365 -0.229021 3.90647 0.88812 5.71835 -0.037924 -0.197044 0.305613 7.23103 1.92744 10.22096 -0.351208 -0.499704 -0.160807 3.18540 0.02383 10.50371 -0.597859 0.200983 -0.082234 11.45315 0.31684 7.01888 0.979005 0.140272 -0.004493 0.16269 8.91519 4.08315 0.224077 0.064378 0.190574 2.10725 5.52095 4.58461 -0.301570 0.073880 0.083974 1.20062 7.80609 3.75600 -0.023956 0.056943 0.050628 7.59095 7.90545 2.04980 -0.101464 -0.012705 0.106149 4.98196 1.56832 4.82310 -0.296259 -0.056742 -0.058011 12.43138 11.37689 10.51958 -0.170773 -0.113867 -0.488959 1.70098 9.67526 0.49950 0.228928 0.504870 -0.241384 4.34072 8.81487 4.05758 -0.082396 0.117673 0.001889 3.99729 6.47051 8.83662 -0.018774 -0.286975 0.112424 10.14215 8.90409 10.09653 -0.010135 0.298991 -0.111345 14.47373 3.80768 6.04662 -0.089634 -0.155879 0.458923 13.03838 3.00170 8.02805 -0.127027 0.239693 -0.111640 10.15297 4.07315 5.72485 -0.060867 -0.289653 -0.312045 11.74751 2.50357 3.82143 -0.310895 -0.157441 0.479869 0.19109 10.55748 9.29400 0.193611 0.010674 -0.502570 12.04765 4.66880 9.73304 0.379024 -0.436155 -0.467488 13.22939 9.16099 7.38884 0.280314 0.046082 0.308880 7.60726 10.30495 8.74149 0.043703 -0.137332 0.204271 7.17204 7.45591 8.81236 -0.127050 0.375411 -0.046419 13.08765 -0.42151 3.77184 -0.165243 0.182307 0.416560 8.51808 1.97302 3.48493 0.148420 0.109354 0.085238 ----------------------------------------------------------------------------------- total drift: 0.008102 0.014986 0.008172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -27.5562396738 eV energy without entropy= -27.1794503357 energy(sigma->0) = -27.43064323 d Force =-0.1755808E-01[-0.167E-01,-0.184E-01] d Energy =-0.1755204E-01-0.604E-05 d Force = 0.5329123E-02[-0.335E-03, 0.110E-01] d Ewald = 0.5335946E-02-0.682E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.315E+00 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 135.7956 eigenvalue spectrum of G is583.1891255.8756165.4507 49.2648 3.1187 7.9038 7.9038 13.6583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1567037E+01 (-0.1727403E+02) number of electron 64.0000000 magnetization augmentation part -0.5196404 magnetization free energy = -0.259892052505E+02 energy without entropy= -0.256241049815E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1777969E+01 (-0.1020779E+01) number of electron 63.9999999 magnetization augmentation part -0.4256051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1138 0.1138 free energy = -0.277671747111E+02 energy without entropy= -0.276581965115E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.6035074E+00 (-0.5985069E+00) number of electron 64.0000007 magnetization augmentation part -1.1155945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1258 0.2232 0.0284 free energy = -0.283706821609E+02 energy without entropy= -0.282483208637E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.1207068E+01 (-0.4516452E+00) number of electron 63.9999985 magnetization augmentation part -0.3205776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1131 0.2743 0.0325 0.0325 free energy = -0.271636141859E+02 energy without entropy= -0.271202999355E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 5) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) : 0.3184110E+00 (-0.3209976E+00) number of electron 64.0000014 magnetization augmentation part -0.6575151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1537 0.4521 0.1090 0.0269 0.0269 free energy = -0.268452031740E+02 energy without entropy= -0.266018243414E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1912387E+00 (-0.3317374E+00) number of electron 63.9999994 magnetization augmentation part -0.6496021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1520 0.5372 0.1299 0.0425 0.0251 0.0251 free energy = -0.270364418423E+02 energy without entropy= -0.268356302033E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4671445E+00 (-0.1114235E+00) number of electron 63.9999999 magnetization augmentation part -0.4155257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1483 0.5499 0.1644 0.0898 0.0355 0.0250 0.0250 free energy = -0.265692973149E+02 energy without entropy= -0.262584723412E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 8) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.3272097E-01 (-0.5342906E-01) number of electron 63.9999996 magnetization augmentation part -0.7225034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1472 0.5603 0.2164 0.1178 0.0533 0.0252 0.0252 0.0319 free energy = -0.266020182823E+02 energy without entropy= -0.262648596995E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1980156E-01 (-0.5653911E-01) number of electron 64.0000000 magnetization augmentation part -0.3436178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1484 0.4336 0.4336 0.1189 0.0818 0.0252 0.0252 0.0385 0.0307 free energy = -0.265822167208E+02 energy without entropy= -0.262937370652E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.6201056E-01 (-0.1454809E-01) number of electron 63.9999998 magnetization augmentation part -0.5153679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1768 0.5474 0.5474 0.1771 0.1208 0.0775 0.0397 0.0252 0.0252 0.0306 free energy = -0.265202061627E+02 energy without entropy= -0.261706439917E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7442748E-02 (-0.5963666E-02) number of electron 64.0000000 magnetization augmentation part -0.5154053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2149 0.7326 0.7326 0.2508 0.1182 0.1182 0.0759 0.0397 0.0252 0.0252 0.0306 free energy = -0.265276489106E+02 energy without entropy= -0.261611173203E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 12) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.4174983E-02 (-0.3783038E-02) number of electron 64.0000000 magnetization augmentation part -0.5525088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2603 0.9601 0.9601 0.3064 0.2171 0.1118 0.1118 0.0756 0.0252 0.0252 0.0397 0.0306 free energy = -0.265234739276E+02 energy without entropy= -0.261441430472E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9627389E-03 (-0.2960304E-02) number of electron 64.0000001 magnetization augmentation part -0.5852145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2970 1.1697 1.1697 0.4191 0.2493 0.1434 0.1083 0.1083 0.0756 0.0252 0.0252 0.0397 0.0306 free energy = -0.265244366665E+02 energy without entropy= -0.261482077076E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 14) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) : 0.6976505E-03 (-0.1946728E-02) number of electron 64.0000000 magnetization augmentation part -0.5827536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3210 1.3214 1.3214 0.5006 0.2960 0.1980 0.1266 0.1064 0.1064 0.0755 0.0252 0.0252 0.0397 0.0306 free energy = -0.265237390160E+02 energy without entropy= -0.261401402253E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 15) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2540438E-03 (-0.1115859E-02) number of electron 64.0000000 magnetization augmentation part -0.5738639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3266 1.3808 1.3808 0.4954 0.3801 0.2269 0.1780 0.1201 0.1070 0.1070 0.0755 0.0252 0.0252 0.0397 0.0306 free energy = -0.265234849722E+02 energy without entropy= -0.261453316195E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 16) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.3702274E-03 (-0.7181620E-03) number of electron 64.0000000 magnetization augmentation part -0.5662408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3476 1.6376 1.2839 0.5646 0.5646 0.2826 0.2133 0.1403 0.1184 0.1062 0.1062 0.0755 0.0252 0.0252 0.0397 0.0306 free energy = -0.265231147448E+02 energy without entropy= -0.261484097021E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 17) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.2435167E-03 (-0.3400893E-03) number of electron 64.0000000 magnetization augmentation part -0.5614922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3694 2.0069 1.1057 0.6909 0.6909 0.3220 0.2375 0.2000 0.0252 0.0252 0.0306 0.0397 0.0755 0.1319 0.1142 0.1073 0.1073 free energy = -0.265233582615E+02 energy without entropy= -0.261494476115E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2956568E-04 (-0.1937113E-03) number of electron 64.0000000 magnetization augmentation part -0.5564835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3976 2.3835 0.8982 0.8982 0.8352 0.4139 0.2869 0.2120 0.1748 0.0252 0.0252 0.0306 0.0397 0.0755 0.1302 0.1176 0.1061 0.1061 free energy = -0.265233286958E+02 energy without entropy= -0.261504187459E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 19) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1384898E-03 (-0.1385099E-03) number of electron 64.0000000 magnetization augmentation part -0.5607236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4125 2.5182 1.0384 1.0384 0.7496 0.5009 0.3067 0.2508 0.2008 0.1661 0.0252 0.0252 0.0306 0.0397 0.0755 0.1288 0.1175 0.1061 0.1061 free energy = -0.265234671856E+02 energy without entropy= -0.261492638354E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3672668E-04 (-0.5149485E-04) number of electron 64.0000000 magnetization augmentation part -0.5613376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4354 2.6159 1.1977 1.1977 0.6582 0.6582 0.4108 0.2965 0.2251 0.1949 0.0252 0.0252 0.0306 0.0397 0.1626 0.0755 0.1289 0.1177 0.1061 0.1061 free energy = -0.265234304589E+02 energy without entropy= -0.261492666195E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 21) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.9553433E-05 (-0.1930721E-04) number of electron 64.0000000 magnetization augmentation part -0.5584124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4550 2.7178 1.2927 1.2927 0.7209 0.7209 0.5030 0.3346 0.2843 0.2197 0.1963 0.0252 0.0252 0.0306 0.0397 0.1620 0.0755 0.1289 0.1177 0.1061 0.1061 free energy = -0.265234400123E+02 energy without entropy= -0.261505743489E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 22) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.1861393E-04 (-0.5231525E-05) number of electron 64.0000000 magnetization augmentation part -0.5579099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4682 2.7485 1.3700 1.3700 0.8010 0.8010 0.4702 0.4702 0.2954 0.2742 0.2214 0.1936 0.0252 0.0252 0.0306 0.0397 0.1627 0.0755 0.1289 0.1061 0.1061 0.1177 free energy = -0.265234586263E+02 energy without entropy= -0.261508488336E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 23) --------------------------------------- eigenvalue-minimisations : 323 total energy-change (2. order) :-0.1254727E-04 (-0.2042085E-05) number of electron 64.0000000 magnetization augmentation part -0.5576646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4876 2.7726 1.5387 1.4443 0.8504 0.8504 0.5814 0.5814 0.3316 0.2815 0.2620 0.2215 0.1938 0.0252 0.0252 0.0306 0.0397 0.1626 0.0755 0.1289 0.1061 0.1061 0.1177 free energy = -0.265234711735E+02 energy without entropy= -0.261507872188E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 24) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.7738488E-05 (-0.8988443E-06) number of electron 64.0000000 magnetization augmentation part -0.5576646 magnetization free energy = -0.265234789120E+02 energy without entropy= -0.261505891497E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8691 2 -74.0366 3 -73.9820 4 -96.2944 5 -95.6904 6 -96.0785 7 -95.9965 8 -96.5373 9 -95.6133 10 -78.8986 11 -40.7196 12 -40.6076 13 -40.9826 14 -40.4615 15 -40.1333 16 -40.4602 17 -40.4493 18 -40.8644 19 -40.9096 20 -40.7195 21 -40.8488 22 -40.9498 23 -41.0195 24 -40.6235 25 -40.6296 26 -40.5191 27 -40.9298 28 -40.4358 29 -40.4645 E-fermi : -4.8085 XC(G=0): -3.3172 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6617 2.00000 2 -16.2943 2.00000 3 -16.2787 2.00000 4 -16.2600 2.00000 5 -12.4864 2.00000 6 -12.2687 2.00000 7 -11.7240 2.00000 8 -11.6978 2.00000 9 -11.6533 2.00000 10 -11.3948 2.00000 11 -7.2196 2.00000 12 -7.0025 2.00000 13 -5.8943 2.00000 14 -5.7791 2.00000 15 -5.5681 2.00000 16 -5.5212 2.00001 17 -5.3324 2.00134 18 -5.2462 2.00831 19 -5.1565 2.03370 20 -5.1010 2.05859 21 -5.0762 2.06753 22 -5.0306 2.06623 23 -4.9966 2.03557 24 -4.9724 1.98973 25 -4.9436 1.90201 26 -4.9272 1.83395 27 -4.8949 1.66091 28 -4.8748 1.52832 29 -4.8680 1.47983 30 -4.8602 1.42187 31 -4.8233 1.12505 32 -4.8067 0.98478 33 -4.7921 0.86164 34 -4.7863 0.81290 35 -4.7643 0.63539 36 -4.7551 0.56516 37 -4.7453 0.49370 38 -4.7164 0.30447 39 -4.6909 0.17066 40 -4.6881 0.15817 41 -4.6716 0.09128 42 -4.5929 -0.06290 43 -4.5863 -0.06632 44 -4.5296 -0.06393 45 -4.5142 -0.05781 46 -4.4562 -0.03188 47 -4.4493 -0.02916 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6616 2.00000 2 -16.2942 2.00000 3 -16.2787 2.00000 4 -16.2600 2.00000 5 -12.4864 2.00000 6 -12.2686 2.00000 7 -11.7240 2.00000 8 -11.6977 2.00000 9 -11.6533 2.00000 10 -11.3947 2.00000 11 -7.2196 2.00000 12 -7.0024 2.00000 13 -5.8992 2.00000 14 -5.7791 2.00000 15 -5.5691 2.00000 16 -5.5171 2.00001 17 -5.3265 2.00154 18 -5.2522 2.00742 19 -5.1647 2.03035 20 -5.1084 2.05536 21 -5.0746 2.06795 22 -5.0527 2.07091 23 -4.9860 2.01831 24 -4.9320 1.85553 25 -4.9077 1.73583 26 -4.8986 1.68335 27 -4.8879 1.61684 28 -4.8784 1.55338 29 -4.8747 1.52722 30 -4.8513 1.35302 31 -4.8210 1.10494 32 -4.8123 1.03161 33 -4.7951 0.88643 34 -4.7859 0.80961 35 -4.7780 0.74482 36 -4.7665 0.65310 37 -4.7622 0.61928 38 -4.7260 0.36330 39 -4.7136 0.28814 40 -4.6835 0.13785 41 -4.6745 0.10186 42 -4.6037 -0.05488 43 -4.5755 -0.06973 44 -4.5416 -0.06772 45 -4.5137 -0.05756 46 -4.4629 -0.03467 47 -4.4402 -0.02576 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6616 2.00000 2 -16.2942 2.00000 3 -16.2787 2.00000 4 -16.2600 2.00000 5 -12.4864 2.00000 6 -12.2686 2.00000 7 -11.7240 2.00000 8 -11.6978 2.00000 9 -11.6533 2.00000 10 -11.3948 2.00000 11 -7.2195 2.00000 12 -7.0024 2.00000 13 -5.8932 2.00000 14 -5.7871 2.00000 15 -5.5682 2.00000 16 -5.5230 2.00001 17 -5.3013 2.00272 18 -5.2372 2.00980 19 -5.1600 2.03223 20 -5.1170 2.05147 21 -5.0713 2.06875 22 -5.0260 2.06394 23 -5.0030 2.04408 24 -4.9873 2.02064 25 -4.9457 1.90954 26 -4.9217 1.80831 27 -4.8905 1.63344 28 -4.8842 1.59213 29 -4.8741 1.52319 30 -4.8621 1.43564 31 -4.8303 1.18293 32 -4.8053 0.97309 33 -4.7965 0.89804 34 -4.7826 0.78246 35 -4.7572 0.58110 36 -4.7559 0.57160 37 -4.7340 0.41520 38 -4.7140 0.29082 39 -4.6971 0.20019 40 -4.6782 0.11629 41 -4.6594 0.05048 42 -4.5994 -0.05847 43 -4.5907 -0.06414 44 -4.5343 -0.06555 45 -4.5039 -0.05324 46 -4.4538 -0.03095 47 -4.4513 -0.02992 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6615 2.00000 2 -16.2942 2.00000 3 -16.2787 2.00000 4 -16.2600 2.00000 5 -12.4863 2.00000 6 -12.2686 2.00000 7 -11.7240 2.00000 8 -11.6978 2.00000 9 -11.6533 2.00000 10 -11.3948 2.00000 11 -7.2195 2.00000 12 -7.0024 2.00000 13 -5.8975 2.00000 14 -5.7881 2.00000 15 -5.5692 2.00000 16 -5.5185 2.00001 17 -5.3075 2.00237 18 -5.2326 2.01062 19 -5.1549 2.03438 20 -5.0974 2.06008 21 -5.0787 2.06680 22 -5.0648 2.07001 23 -5.0060 2.04755 24 -4.9474 1.91565 25 -4.9250 1.82376 26 -4.8966 1.67140 27 -4.8915 1.63971 28 -4.8805 1.56749 29 -4.8718 1.50694 30 -4.8609 1.42706 31 -4.8276 1.16045 32 -4.8105 1.01640 33 -4.7966 0.89917 34 -4.7861 0.81162 35 -4.7776 0.74153 36 -4.7647 0.63898 37 -4.7381 0.44325 38 -4.7186 0.31733 39 -4.7057 0.24467 40 -4.6858 0.14787 41 -4.6760 0.10786 42 -4.5942 -0.06213 43 -4.5752 -0.06979 44 -4.5518 -0.06994 45 -4.5021 -0.05241 46 -4.4645 -0.03538 47 -4.4404 -0.02585 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.929 16.727 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.727 20.089 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.345 0.005 0.000 -10.187 0.008 0.001 0.000 0.000 0.005 -7.356 -0.001 0.008 -10.203 -0.001 -0.000 -0.000 0.000 -0.001 -7.348 0.001 -0.001 -10.191 0.000 0.000 -10.187 0.008 0.001 -13.480 0.012 0.001 0.000 0.000 0.008 -10.203 -0.001 0.012 -13.505 -0.002 -0.000 -0.000 0.001 -0.001 -10.191 0.001 -0.002 -13.486 total augmentation occupancy for first ion, spin component: 1 2.667 -0.316 -0.006 0.001 0.029 -0.001 0.002 -0.004 -0.316 0.053 0.015 -0.015 -0.026 0.000 0.000 0.002 -0.006 0.015 1.072 0.050 0.009 -0.008 0.001 -0.003 0.001 -0.015 0.050 0.985 -0.012 0.001 -0.015 0.002 0.029 -0.026 0.009 -0.012 1.049 -0.003 0.002 -0.008 -0.001 0.000 -0.008 0.001 -0.003 0.000 -0.000 0.000 0.002 0.000 0.001 -0.015 0.002 -0.000 0.001 -0.000 -0.004 0.002 -0.003 0.002 -0.008 0.000 -0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -280.86858 -18.60481 -328.99042 -31.43376 -36.23027 -23.31214 Hartree 295.33822 550.94631 275.51921 -23.30327 -29.67749 -10.82755 E(xc) -193.00902 -192.90231 -193.19743 0.06882 -0.09638 -0.06728 Local -647.55033 -1167.45939 -565.89540 59.19504 66.56550 41.31636 n-local 170.62493 168.49246 164.32367 -2.39333 -0.99432 -3.86781 augment -34.38609 -33.95958 -32.63984 0.51109 0.30792 1.00883 Kinetic 662.37191 663.15854 657.05207 -3.38174 2.38836 -2.35073 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.0096748 -24.8595041 -18.3588467 -0.7371394 2.2633252 1.8996792 in kB -16.3256491 -18.4395065 -13.6176518 -0.5467722 1.6788187 1.4090847 external PRESSURE = -16.1276025 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.915E+01 -.200E+01 0.426E+01 -.973E+01 0.261E+01 -.495E+01 0.768E+00 -.795E+00 0.105E+01 -.285E-02 -.548E-02 -.303E-03 0.147E+02 0.711E+01 -.176E+02 -.148E+02 -.692E+01 0.181E+02 -.819E-01 0.246E-01 -.775E+00 0.172E-02 0.436E-02 -.591E-02 -.232E+02 -.854E+01 0.671E+01 0.228E+02 0.887E+01 -.689E+01 0.665E+00 -.439E+00 0.212E+00 0.107E-01 -.520E-03 0.327E-02 -.131E+01 -.263E+01 -.181E+02 0.727E+00 0.335E+01 0.187E+02 0.689E+00 -.860E+00 -.916E+00 0.212E-03 0.996E-03 -.540E-03 -.131E+02 0.903E+01 0.640E+01 0.116E+02 -.111E+02 -.284E+01 0.159E+01 0.199E+01 -.332E+01 0.123E-02 -.721E-02 0.230E-02 -.115E+02 -.281E+01 -.126E+02 0.120E+02 0.356E+01 0.129E+02 -.809E+00 -.115E+01 -.475E+00 0.373E-02 -.283E-02 0.101E-02 -.158E+02 0.424E+01 -.199E+02 0.169E+02 -.468E+01 0.200E+02 -.185E+01 0.655E+00 -.330E+00 0.717E-02 -.395E-02 -.201E-04 0.201E+02 0.196E+01 0.228E+01 -.216E+02 -.214E+01 -.236E+01 0.235E+01 0.295E+00 0.658E-01 -.473E-02 -.491E-03 0.645E-03 0.291E+02 -.135E+02 0.156E+02 -.318E+02 0.149E+02 -.151E+02 0.295E+01 -.127E+01 -.465E+00 -.570E-02 0.636E-02 0.387E-02 -.614E+01 0.139E+02 0.171E+02 0.700E+01 -.139E+02 -.172E+02 -.114E+01 0.125E+00 0.157E+00 -.121E-01 0.686E-03 0.532E-02 -.833E+01 0.672E+01 0.964E+01 0.103E+02 -.884E+01 -.101E+02 -.201E+01 0.213E+01 0.459E+00 -.258E-02 0.391E-02 -.124E-03 -.309E+01 -.133E+01 0.260E+01 0.300E+01 0.131E+01 -.249E+01 -.273E-02 0.130E-01 -.561E-02 0.676E-03 0.124E-02 -.862E-03 -.181E+02 -.525E+01 0.137E+02 0.197E+02 0.631E+01 -.151E+02 -.202E+01 -.118E+01 0.145E+01 0.203E-02 -.190E-02 -.318E-03 0.517E+01 -.144E+01 -.678E+01 -.523E+01 0.129E+01 0.645E+01 -.322E-01 0.286E-01 -.729E-01 -.207E-02 0.610E-03 -.867E-03 -.160E+01 0.285E+00 -.123E+01 0.167E+01 -.293E-01 0.115E+01 0.221E-01 0.844E-01 0.404E-01 0.119E-02 0.935E-03 -.143E-02 -.751E+01 -.255E+01 0.336E+01 0.747E+01 0.254E+01 -.337E+01 -.377E-01 0.980E-01 0.317E-02 0.130E-02 0.271E-02 -.298E-03 -.492E+01 -.178E+01 -.387E+01 0.501E+01 0.164E+01 0.391E+01 -.696E-02 -.686E-01 0.499E-01 0.816E-04 0.937E-03 0.171E-02 0.289E+01 0.173E+01 -.368E+01 -.290E+01 -.152E+01 0.359E+01 -.789E-02 0.430E-01 -.119E-01 -.569E-03 0.193E-02 -.187E-03 0.636E+01 -.675E+00 0.305E+01 -.641E+01 0.571E+00 -.268E+01 -.174E-01 -.407E-01 0.892E-01 -.275E-02 -.792E-03 0.370E-03 0.528E+01 -.198E+01 -.253E+01 -.528E+01 0.224E+01 0.236E+01 -.360E-02 -.408E-01 -.168E-01 -.145E-02 -.454E-03 -.903E-03 -.927E+00 -.263E+01 0.959E+00 0.865E+00 0.241E+01 -.121E+01 0.218E-03 -.738E-01 0.818E-03 0.879E-03 -.134E-02 0.865E-04 0.212E+01 -.194E+01 0.618E+01 -.233E+01 0.177E+01 -.581E+01 -.287E-01 -.405E-01 0.682E-01 -.811E-03 -.870E-03 0.242E-03 0.317E+01 -.341E+00 -.778E+01 -.301E+01 0.414E+00 0.744E+01 0.103E+00 0.753E-01 -.865E-02 -.983E-04 -.911E-03 -.116E-02 0.666E+01 -.211E+00 -.451E+01 -.634E+01 0.161E-03 0.420E+01 0.319E-01 -.685E-01 -.201E-01 -.122E-02 -.992E-03 -.255E-03 0.905E+01 0.288E+01 0.197E+01 -.888E+01 -.281E+01 -.173E+01 -.186E-01 0.503E-01 -.453E-01 0.274E-03 0.652E-03 0.405E-03 -.119E+01 0.134E+01 -.753E+00 0.126E+01 -.162E+01 0.911E+00 0.471E-02 0.529E-01 0.118E-01 0.678E-03 0.223E-02 0.705E-03 -.276E+01 0.793E-01 -.345E+01 0.261E+01 0.299E+00 0.338E+01 -.180E-01 0.341E-01 0.123E-01 -.836E-04 0.636E-03 0.135E-02 0.616E+01 -.137E+01 0.716E+01 -.629E+01 0.157E+01 -.689E+01 -.772E-02 -.226E-01 0.588E-01 -.145E-02 0.312E-03 0.118E-02 -.149E+01 0.216E+01 0.450E+01 0.161E+01 -.203E+01 -.442E+01 -.129E-01 -.304E-01 0.165E-02 0.162E-02 -.154E-02 -.474E-03 ----------------------------------------------------------------------------------------------- -.105E+01 0.363E+00 0.272E+01 0.222E-14 -.888E-14 0.622E-14 0.106E+01 -.378E+00 -.273E+01 -.499E-02 -.768E-03 0.881E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.78466 11.83206 6.79015 0.182333 -0.193088 0.364486 14.67965 7.50704 9.69471 -0.118641 0.212851 -0.302221 6.80405 5.25592 5.36630 0.262760 -0.110063 0.030147 1.41054 3.68043 9.88132 0.109143 -0.140909 -0.282573 3.90721 0.92027 5.67872 0.059059 -0.115217 0.238191 7.32576 2.05654 10.24659 -0.274998 -0.397694 -0.159339 3.20948 -0.01746 10.45032 -0.702164 0.210676 -0.203102 11.21651 0.28343 6.97476 0.821244 0.109978 -0.012031 0.14630 8.89441 4.00588 0.220575 0.100157 0.040754 2.17514 5.50964 4.56430 -0.285093 0.056976 0.081675 1.20060 7.78944 3.74189 -0.003674 0.015476 0.037522 7.61351 7.90661 2.02630 -0.097345 -0.011239 0.100085 5.04723 1.58614 4.82673 -0.417474 -0.122351 0.035803 12.50203 11.34802 10.58713 -0.092316 -0.122181 -0.406663 1.62784 9.54020 0.58593 0.093128 0.342042 -0.037406 4.34712 8.79299 4.05632 -0.075198 0.092471 -0.003598 4.03948 6.55828 8.80471 0.079813 -0.204233 0.087891 10.14172 8.84078 10.11683 -0.020244 0.260051 -0.110331 14.50243 3.83575 5.98746 -0.069144 -0.145363 0.465858 13.08420 2.97488 8.03913 -0.004097 0.218305 -0.192764 10.18311 4.11016 5.79062 -0.061481 -0.293502 -0.247505 11.82034 2.52785 3.75087 -0.240857 -0.210886 0.436961 0.21969 10.62320 9.39313 0.256781 0.147891 -0.352348 11.98049 4.76306 9.83049 0.348708 -0.279405 -0.335158 13.15149 9.16130 7.39511 0.156062 0.122799 0.197608 7.58960 10.25835 8.69316 0.075694 -0.225422 0.170624 7.19362 7.42940 8.82398 -0.169302 0.413666 -0.050326 13.10685 -0.44587 3.69501 -0.141044 0.172825 0.324346 8.46873 1.96608 3.47910 0.107771 0.095389 0.083414 ----------------------------------------------------------------------------------- total drift: 0.003265 -0.015769 -0.005072 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -26.5234789120 eV energy without entropy= -26.1505891497 energy(sigma->0) = -26.39918232 d Force =-0.1030908E+01[-0.872E+00,-0.119E+01] d Energy =-0.1032761E+01 0.185E-02 d Force = 0.1599266E+02[ 0.145E+02, 0.175E+02] d Ewald = 0.1598525E+02 0.740E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.233E+00 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 154.9550 eigenvalue spectrum of G is610.8709405.4962220.3896112.5599 17.6532 8.9383 8.9383 4.8743 4.8743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3636293E+01 (-0.5002435E+02) number of electron 63.9999985 magnetization augmentation part -0.6329714 magnetization free energy = -0.228871782533E+02 energy without entropy= -0.225423277684E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 550 total energy-change (2. order) :-0.1314678E+02 (-0.5655521E+01) number of electron 63.9999959 magnetization augmentation part 0.6724570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2383 0.2383 free energy = -0.360339629869E+02 energy without entropy= -0.359938691480E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5879647E+01 (-0.2026342E+01) number of electron 64.0000021 magnetization augmentation part -1.9490736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2277 0.3816 0.0738 free energy = -0.301543162569E+02 energy without entropy= -0.301115172165E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 4) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1256314E+01 (-0.1962156E+01) number of electron 63.9999992 magnetization augmentation part -0.5106645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2327 0.5231 0.1166 0.0586 free energy = -0.288980025508E+02 energy without entropy= -0.288360182727E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 5) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1010062E+01 (-0.2026136E+01) number of electron 63.9999944 magnetization augmentation part -0.4621849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2188 0.6160 0.1268 0.0662 0.0662 free energy = -0.299080644081E+02 energy without entropy= -0.298329865251E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 6) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.4308967E+01 (-0.5138340E+00) number of electron 63.9999988 magnetization augmentation part -0.0670789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1879 0.5937 0.1611 0.0661 0.0661 0.0526 free energy = -0.255990976516E+02 energy without entropy= -0.254945705058E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 7) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2104361E+00 (-0.2544645E+00) number of electron 63.9999984 magnetization augmentation part -0.1863870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1727 0.5719 0.1755 0.0789 0.0789 0.0655 0.0655 free energy = -0.253886615437E+02 energy without entropy= -0.252251492313E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 8) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1328959E+00 (-0.2128186E+00) number of electron 63.9999975 magnetization augmentation part -0.1434549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1667 0.3774 0.3774 0.1269 0.0904 0.0904 0.0738 0.0309 free energy = -0.255215574057E+02 energy without entropy= -0.253907430898E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1215988E+00 (-0.8849612E-01) number of electron 63.9999978 magnetization augmentation part -0.2735403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1904 0.4959 0.4959 0.1808 0.1037 0.0762 0.0762 0.0633 0.0312 free energy = -0.253999585903E+02 energy without entropy= -0.251481939122E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 10) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) : 0.9538790E-01 (-0.4321114E-01) number of electron 63.9999976 magnetization augmentation part -0.4870437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1868 0.5006 0.5006 0.2066 0.1276 0.0799 0.0799 0.0887 0.0664 0.0306 free energy = -0.253045706875E+02 energy without entropy= -0.249890860609E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 11) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.6984124E-02 (-0.1943297E-01) number of electron 63.9999980 magnetization augmentation part -0.5075526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1903 0.5416 0.5416 0.1933 0.1933 0.1037 0.0783 0.0783 0.0637 0.0789 0.0307 free energy = -0.252975865631E+02 energy without entropy= -0.249554514096E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.9647697E-02 (-0.8193405E-02) number of electron 63.9999985 magnetization augmentation part -0.5603088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2079 0.5578 0.5578 0.2948 0.2948 0.1437 0.1073 0.0790 0.0790 0.0645 0.0775 0.0307 free energy = -0.252879388665E+02 energy without entropy= -0.249185549792E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 13) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.6305945E-02 (-0.3103978E-02) number of electron 63.9999982 magnetization augmentation part -0.5055278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2478 0.7325 0.7325 0.3638 0.3638 0.1764 0.1764 0.0792 0.0792 0.0955 0.0643 0.0792 0.0307 free energy = -0.252942448119E+02 energy without entropy= -0.249298164840E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.6990617E-02 (-0.3083226E-02) number of electron 63.9999981 magnetization augmentation part -0.5345046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3025 1.1032 1.1032 0.3741 0.3741 0.2129 0.2129 0.1249 0.0792 0.0792 0.0945 0.0642 0.0789 0.0307 free energy = -0.253012354287E+02 energy without entropy= -0.249405675604E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 15) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) : 0.3719905E-02 (-0.5396766E-02) number of electron 63.9999984 magnetization augmentation part -0.5598750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3160 1.2183 1.2183 0.3780 0.3780 0.3323 0.1793 0.1793 0.0792 0.0792 0.1135 0.0943 0.0643 0.0793 0.0307 free energy = -0.252975155234E+02 energy without entropy= -0.249204035031E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1913474E-02 (-0.2073590E-02) number of electron 63.9999985 magnetization augmentation part -0.5728219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3336 1.3266 1.3266 0.4349 0.4349 0.3770 0.2325 0.1654 0.1654 0.0792 0.0792 0.1134 0.0944 0.0643 0.0791 0.0307 free energy = -0.252956020491E+02 energy without entropy= -0.249127217716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2181588E-03 (-0.1660206E-02) number of electron 63.9999984 magnetization augmentation part -0.5266511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3587 1.4624 1.4624 0.5350 0.5350 0.3550 0.3550 0.1863 0.1863 0.0307 0.0792 0.0792 0.0643 0.1249 0.0792 0.0934 0.1118 free energy = -0.252958202079E+02 energy without entropy= -0.249284796725E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.2338488E-02 (-0.1914629E-02) number of electron 63.9999985 magnetization augmentation part -0.5668631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3753 1.5702 1.5702 0.6368 0.6368 0.3832 0.3832 0.2054 0.1761 0.1761 0.0307 0.0792 0.0792 0.0643 0.0792 0.0925 0.1124 0.1052 free energy = -0.252934817204E+02 energy without entropy= -0.249146865192E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2271530E-02 (-0.1224073E-02) number of electron 63.9999983 magnetization augmentation part -0.5669397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3754 1.5914 1.5914 0.7009 0.7009 0.3755 0.3755 0.2631 0.1804 0.1804 0.1509 0.0307 0.0792 0.0792 0.0643 0.0792 0.0928 0.1105 0.1105 free energy = -0.252912101903E+02 energy without entropy= -0.249134955644E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 20) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) : 0.5369341E-03 (-0.5752383E-03) number of electron 63.9999984 magnetization augmentation part -0.5736562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3921 1.7530 1.5119 0.8367 0.8367 0.4119 0.4119 0.3407 0.1939 0.1939 0.1589 0.1589 0.0307 0.0792 0.0792 0.0643 0.0792 0.1127 0.0925 0.1046 free energy = -0.252906732561E+02 energy without entropy= -0.249131401813E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 21) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1559508E-02 (-0.1619054E-02) number of electron 63.9999983 magnetization augmentation part -0.5839059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3961 1.9289 1.4105 0.9278 0.9278 0.4379 0.4379 0.3542 0.2306 0.1840 0.1736 0.1736 0.0307 0.0792 0.0792 0.0643 0.0792 0.1127 0.1066 0.0925 0.0904 free energy = -0.252922327646E+02 energy without entropy= -0.249163029379E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) : 0.6296046E-04 (-0.2401696E-03) number of electron 63.9999983 magnetization augmentation part -0.5802486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4120 2.0703 1.3426 1.0492 1.0492 0.4790 0.4790 0.3381 0.3381 0.2371 0.1805 0.1805 0.1563 0.0307 0.0792 0.0792 0.0643 0.0792 0.1128 0.1128 0.0924 0.1014 free energy = -0.252921698041E+02 energy without entropy= -0.249168299510E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 23) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1045146E-03 (-0.1930351E-03) number of electron 63.9999983 magnetization augmentation part -0.5668381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4221 2.1161 1.3532 1.1236 1.1236 0.5188 0.5188 0.3883 0.3883 0.2805 0.2117 0.1785 0.1785 0.1572 0.0307 0.0792 0.0792 0.0643 0.0792 0.1119 0.1119 0.0924 0.1006 free energy = -0.252920652895E+02 energy without entropy= -0.249206174974E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 24) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.2909494E-03 (-0.1230632E-03) number of electron 63.9999984 magnetization augmentation part -0.5602286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4308 1.8737 1.8737 1.0686 1.0686 0.5606 0.5606 0.4090 0.4090 0.3466 0.2686 0.2021 0.1808 0.1808 0.1569 0.0307 0.0792 0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005 free energy = -0.252923562389E+02 energy without entropy= -0.249213306809E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 25) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1265229E-04 (-0.2505859E-04) number of electron 63.9999983 magnetization augmentation part -0.5595161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4646 2.5826 1.4547 1.4547 0.8594 0.8594 0.6413 0.4378 0.4378 0.4210 0.3314 0.2115 0.1940 0.1792 0.1792 0.1567 0.0307 0.0792 0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005 free energy = -0.252923688912E+02 energy without entropy= -0.249219468104E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 26) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.7877754E-04 (-0.2822939E-04) number of electron 63.9999984 magnetization augmentation part -0.5625166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4724 2.7546 1.5131 1.5131 0.9501 0.9501 0.5036 0.5036 0.4408 0.4408 0.3398 0.2519 0.2037 0.1799 0.1799 0.1773 0.1575 0.0307 0.0792 0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005 free energy = -0.252924476687E+02 energy without entropy= -0.249218485974E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 27) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.7145002E-04 (-0.1565708E-04) number of electron 63.9999983 magnetization augmentation part -0.5596636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4923 2.8318 1.6126 1.6126 1.0039 1.0039 0.6328 0.6328 0.4314 0.4314 0.3634 0.3634 0.2297 0.2009 0.1798 0.1798 0.1841 0.0307 0.1570 0.0792 0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005 free energy = -0.252923762187E+02 energy without entropy= -0.249226451912E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 28) --------------------------------------- eigenvalue-minimisations : 305 total energy-change (2. order) :-0.6414966E-04 (-0.3679808E-05) number of electron 63.9999983 magnetization augmentation part -0.5577094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5049 2.9094 1.7050 1.7050 1.0707 1.0707 0.6928 0.6928 0.4420 0.4420 0.3700 0.3700 0.2790 0.2349 0.1799 0.1799 0.1946 0.1867 0.0307 0.1570 0.0792 0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005 free energy = -0.252924403684E+02 energy without entropy= -0.249228945215E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 29) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.4289846E-04 (-0.4986495E-05) number of electron 63.9999983 magnetization augmentation part -0.5563458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5155 3.0129 1.7853 1.7853 1.0942 1.0942 0.7363 0.7363 0.4487 0.4487 0.4156 0.4156 0.3306 0.2552 0.2268 0.1992 0.1798 0.1798 0.1831 0.0307 0.1570 0.0792 0.0792 0.0643 0.0792 0.1118 0.1118 0.0924 0.1005 free energy = -0.252924832668E+02 energy without entropy= -0.249233989331E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 30) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.2146761E-04 (-0.1542847E-05) number of electron 63.9999983 magnetization augmentation part -0.5579073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5403 3.1921 1.8424 1.8424 1.2785 1.2785 0.8091 0.8091 0.4917 0.4917 0.4296 0.4296 0.3356 0.3356 0.2292 0.2292 0.1798 0.1798 0.1944 0.1856 0.0307 0.1570 0.0792 0.0792 0.0643 0.0792 0.0924 0.1118 0.1118 0.1005 free energy = -0.252925047344E+02 energy without entropy= -0.249230457705E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 31) --------------------------------------- eigenvalue-minimisations : 230 total energy-change (2. order) :-0.6496648E-06 (-0.1117448E-05) number of electron 63.9999983 magnetization augmentation part -0.5579073 magnetization free energy = -0.252925053841E+02 energy without entropy= -0.249229530927E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8559 2 -74.0645 3 -74.0068 4 -96.3199 5 -95.6676 6 -96.1259 7 -96.0201 8 -96.5669 9 -95.5380 10 -78.9256 11 -40.6906 12 -40.6293 13 -41.0265 14 -40.4765 15 -40.1668 16 -40.5161 17 -40.5114 18 -40.8442 19 -40.9907 20 -40.6855 21 -40.7851 22 -40.9010 23 -40.9512 24 -40.6643 25 -40.5457 26 -40.4811 27 -40.9003 28 -40.5134 29 -40.4290 E-fermi : -4.8249 XC(G=0): -3.3399 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6799 2.00000 2 -16.3148 2.00000 3 -16.2986 2.00000 4 -16.2594 2.00000 5 -12.5029 2.00000 6 -12.1826 2.00000 7 -11.7800 2.00000 8 -11.7236 2.00000 9 -11.6766 2.00000 10 -11.4494 2.00000 11 -7.2167 2.00000 12 -6.9538 2.00000 13 -5.7729 2.00000 14 -5.5756 2.00000 15 -5.4981 2.00002 16 -5.4161 2.00024 17 -5.2950 2.00441 18 -5.1949 2.02519 19 -5.1521 2.04286 20 -5.1112 2.06113 21 -5.0644 2.07068 22 -5.0339 2.05833 23 -5.0127 2.03509 24 -4.9694 1.93472 25 -4.9580 1.89453 26 -4.9341 1.78835 27 -4.9136 1.67494 28 -4.8920 1.53343 29 -4.8800 1.44680 30 -4.8686 1.35980 31 -4.8326 1.06469 32 -4.8254 1.00403 33 -4.8113 0.88485 34 -4.8024 0.81026 35 -4.7845 0.66524 36 -4.7731 0.57723 37 -4.7584 0.47023 38 -4.7349 0.31682 39 -4.7246 0.25799 40 -4.7058 0.16384 41 -4.6982 0.13089 42 -4.6308 -0.04363 43 -4.6274 -0.04760 44 -4.5853 -0.07069 45 -4.5482 -0.06471 46 -4.5140 -0.05034 47 -4.4903 -0.03946 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6798 2.00000 2 -16.3148 2.00000 3 -16.2986 2.00000 4 -16.2594 2.00000 5 -12.5029 2.00000 6 -12.1825 2.00000 7 -11.7800 2.00000 8 -11.7236 2.00000 9 -11.6766 2.00000 10 -11.4494 2.00000 11 -7.2167 2.00000 12 -6.9537 2.00000 13 -5.7798 2.00000 14 -5.5780 2.00000 15 -5.4950 2.00002 16 -5.4050 2.00032 17 -5.2803 2.00592 18 -5.2056 2.02158 19 -5.1650 2.03709 20 -5.1258 2.05490 21 -5.0721 2.07088 22 -5.0345 2.05881 23 -4.9992 2.01221 24 -4.9504 1.86377 25 -4.9273 1.75326 26 -4.9150 1.68295 27 -4.8993 1.58356 28 -4.8952 1.55585 29 -4.8873 1.50035 30 -4.8643 1.32598 31 -4.8375 1.10622 32 -4.8249 0.99980 33 -4.8177 0.93871 34 -4.8164 0.92794 35 -4.7903 0.71191 36 -4.7836 0.65862 37 -4.7675 0.53541 38 -4.7312 0.29497 39 -4.7280 0.27669 40 -4.7160 0.21267 41 -4.6908 0.10164 42 -4.6464 -0.02019 43 -4.6124 -0.06093 44 -4.5993 -0.06764 45 -4.5524 -0.06609 46 -4.5109 -0.04887 47 -4.5097 -0.04834 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6798 2.00000 2 -16.3148 2.00000 3 -16.2986 2.00000 4 -16.2594 2.00000 5 -12.5028 2.00000 6 -12.1826 2.00000 7 -11.7800 2.00000 8 -11.7236 2.00000 9 -11.6766 2.00000 10 -11.4494 2.00000 11 -7.2165 2.00000 12 -6.9537 2.00000 13 -5.7711 2.00000 14 -5.5967 2.00000 15 -5.4984 2.00002 16 -5.4173 2.00023 17 -5.2295 2.01483 18 -5.2051 2.02175 19 -5.1503 2.04366 20 -5.1107 2.06134 21 -5.0666 2.07083 22 -5.0411 2.06322 23 -5.0222 2.04732 24 -4.9802 1.96743 25 -4.9550 1.88277 26 -4.9416 1.82474 27 -4.9075 1.63709 28 -4.8975 1.57147 29 -4.8858 1.48921 30 -4.8723 1.38826 31 -4.8408 1.13397 32 -4.8205 0.96219 33 -4.8089 0.86508 34 -4.8069 0.84819 35 -4.7847 0.66679 36 -4.7631 0.50368 37 -4.7458 0.38479 38 -4.7338 0.31034 39 -4.7196 0.23136 40 -4.7016 0.14528 41 -4.6852 0.08114 42 -4.6427 -0.02663 43 -4.6392 -0.03216 44 -4.5879 -0.07040 45 -4.5387 -0.06114 46 -4.5010 -0.04432 47 -4.4978 -0.04283 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6797 2.00000 2 -16.3147 2.00000 3 -16.2986 2.00000 4 -16.2594 2.00000 5 -12.5028 2.00000 6 -12.1825 2.00000 7 -11.7800 2.00000 8 -11.7236 2.00000 9 -11.6766 2.00000 10 -11.4494 2.00000 11 -7.2165 2.00000 12 -6.9537 2.00000 13 -5.7770 2.00000 14 -5.6007 2.00000 15 -5.4982 2.00002 16 -5.4038 2.00033 17 -5.2338 2.01382 18 -5.1959 2.02482 19 -5.1469 2.04522 20 -5.0977 2.06602 21 -5.0737 2.07081 22 -5.0637 2.07061 23 -5.0132 2.03590 24 -4.9796 1.96567 25 -4.9381 1.80832 26 -4.9250 1.74056 27 -4.8964 1.56431 28 -4.8929 1.53970 29 -4.8891 1.51307 30 -4.8839 1.47572 31 -4.8453 1.17116 32 -4.8311 1.05221 33 -4.8114 0.88598 34 -4.8039 0.82342 35 -4.7945 0.74552 36 -4.7750 0.59139 37 -4.7509 0.41871 38 -4.7350 0.31771 39 -4.7179 0.22216 40 -4.7022 0.14766 41 -4.6937 0.11283 42 -4.6419 -0.02789 43 -4.6206 -0.05450 44 -4.6023 -0.06648 45 -4.5438 -0.06313 46 -4.5126 -0.04968 47 -4.4952 -0.04165 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.928 16.726 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.726 20.088 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.345 0.005 0.001 -10.186 0.008 0.001 0.000 0.000 0.005 -7.350 -0.001 0.008 -10.194 -0.002 -0.000 -0.000 0.001 -0.001 -7.348 0.001 -0.002 -10.191 0.000 0.000 -10.186 0.008 0.001 -13.478 0.012 0.002 0.000 0.000 0.008 -10.194 -0.002 0.012 -13.491 -0.003 -0.000 -0.000 0.001 -0.002 -10.191 0.002 -0.003 -13.486 total augmentation occupancy for first ion, spin component: 1 2.679 -0.321 -0.005 -0.010 0.030 -0.001 0.002 -0.004 -0.321 0.051 0.010 0.005 -0.028 0.000 -0.000 0.002 -0.005 0.010 1.055 0.054 0.011 -0.007 -0.001 -0.003 -0.010 0.005 0.054 1.010 -0.016 -0.001 -0.010 0.002 0.030 -0.028 0.011 -0.016 1.024 -0.003 0.002 -0.007 -0.001 0.000 -0.007 -0.001 -0.003 0.000 -0.000 0.000 0.002 -0.000 -0.001 -0.010 0.002 -0.000 0.000 -0.000 -0.004 0.002 -0.003 0.002 -0.007 0.000 -0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -281.95569 -43.19635 -328.45820 -34.72537 -28.06366 -22.31142 Hartree 291.39083 527.07483 277.33599 -25.42101 -22.49690 -9.15081 E(xc) -192.96000 -192.89491 -193.17724 0.04515 -0.07420 -0.09014 Local -643.92875 -1117.42570 -568.58651 64.70659 51.88972 38.52272 n-local 171.60606 168.06250 163.73921 -2.22815 -1.23839 -3.69155 augment -34.63460 -33.82430 -32.49421 0.48708 0.36030 0.97207 Kinetic 662.89384 663.28866 659.26485 -3.59028 1.43424 -2.00150 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.1190215 -23.4459741 -16.9068153 -0.7259856 1.8111001 2.2493653 in kB -16.4067569 -17.3910223 -12.5406094 -0.5384989 1.3433813 1.6684639 external PRESSURE = -15.4461295 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.104E+02 -.157E+01 0.144E+01 -.110E+02 0.199E+01 -.142E+01 0.825E+00 -.540E+00 -.146E-01 0.309E-02 -.753E-03 0.107E-02 0.144E+02 0.201E+01 -.152E+02 -.145E+02 -.150E+01 0.154E+02 0.128E+00 -.562E+00 -.380E+00 0.250E-02 -.138E-02 0.854E-03 -.251E+02 -.809E+01 0.606E+01 0.247E+02 0.836E+01 -.627E+01 0.563E+00 -.308E+00 0.270E+00 -.428E-03 -.281E-02 -.370E-02 -.140E+01 0.447E-01 -.163E+02 0.867E+00 0.497E+00 0.169E+02 0.589E+00 -.586E+00 -.854E+00 0.152E-02 0.137E-03 0.249E-02 -.121E+02 0.102E+02 0.409E+01 0.107E+02 -.123E+02 -.329E+00 0.137E+01 0.194E+01 -.344E+01 0.839E-03 0.438E-03 -.104E-02 -.104E+02 -.263E+01 -.118E+02 0.109E+02 0.339E+01 0.120E+02 -.791E+00 -.117E+01 -.401E+00 -.217E-02 0.645E-03 0.234E-02 -.139E+02 0.525E+01 -.159E+02 0.146E+02 -.597E+01 0.161E+02 -.119E+01 0.108E+01 -.405E+00 -.168E-02 -.528E-03 0.220E-02 0.174E+02 0.257E+01 0.160E+01 -.182E+02 -.279E+01 -.173E+01 0.139E+01 0.374E+00 0.164E+00 -.318E-03 -.271E-03 0.831E-03 0.290E+02 -.122E+02 0.148E+02 -.319E+02 0.134E+02 -.144E+02 0.303E+01 -.103E+01 -.307E+00 0.358E-02 -.339E-02 -.129E-02 -.498E+01 0.122E+02 0.158E+02 0.581E+01 -.122E+02 -.158E+02 -.110E+01 0.133E-01 0.104E+00 0.762E-03 0.419E-03 -.384E-02 -.887E+01 0.670E+01 0.840E+01 0.109E+02 -.868E+01 -.868E+01 -.204E+01 0.204E+01 0.361E+00 0.869E-03 -.739E-03 -.381E-03 -.310E+01 -.133E+01 0.257E+01 0.300E+01 0.131E+01 -.246E+01 -.443E-02 0.125E-01 -.577E-02 -.740E-03 -.382E-03 -.681E-03 -.184E+02 -.506E+01 0.131E+02 0.202E+02 0.616E+01 -.146E+02 -.209E+01 -.118E+01 0.142E+01 -.313E-03 -.298E-03 -.662E-03 0.439E+01 -.111E+01 -.531E+01 -.438E+01 0.961E+00 0.504E+01 -.214E-01 0.200E-01 -.621E-01 0.488E-03 -.591E-03 -.745E-03 -.175E+01 -.347E+00 0.197E+00 0.174E+01 0.511E+00 -.149E+00 0.708E-02 0.630E-01 0.729E-01 0.908E-03 -.184E-03 -.538E-03 -.713E+01 -.291E+01 0.317E+01 0.713E+01 0.286E+01 -.318E+01 -.282E-01 0.945E-01 0.292E-03 -.892E-03 0.473E-04 -.784E-03 -.466E+01 -.202E+01 -.383E+01 0.477E+01 0.190E+01 0.386E+01 -.326E-02 -.648E-01 0.523E-01 -.116E-02 0.301E-03 0.920E-03 0.269E+01 0.135E+01 -.342E+01 -.274E+01 -.119E+01 0.333E+01 -.123E-01 0.380E-01 -.139E-01 0.631E-03 -.553E-04 -.391E-03 0.669E+01 -.533E+00 0.272E+01 -.672E+01 0.433E+00 -.238E+01 -.188E-01 -.337E-01 0.712E-01 0.534E-03 0.833E-03 0.648E-04 0.534E+01 -.143E+01 -.250E+01 -.527E+01 0.164E+01 0.225E+01 0.159E-01 -.330E-01 -.159E-01 0.267E-03 0.620E-03 0.867E-03 -.927E+00 -.242E+01 0.105E+01 0.841E+00 0.223E+01 -.121E+01 -.829E-02 -.690E-01 0.110E-01 0.277E-03 -.483E-03 -.506E-03 0.243E+01 -.183E+01 0.541E+01 -.258E+01 0.164E+01 -.512E+01 -.198E-01 -.388E-01 0.492E-01 -.121E-02 0.734E-03 0.790E-04 0.281E+01 -.102E+01 -.608E+01 -.276E+01 0.101E+01 0.595E+01 0.701E-01 0.573E-01 0.985E-02 0.422E-03 -.792E-03 0.792E-03 0.651E+01 0.334E+00 -.392E+01 -.621E+01 -.394E+00 0.371E+01 0.215E-01 -.482E-01 -.567E-02 0.563E-03 0.487E-03 -.198E-04 0.845E+01 0.258E+01 0.102E+01 -.827E+01 -.251E+01 -.927E+00 -.235E-02 0.421E-01 -.683E-01 0.342E-03 -.517E-03 0.118E-02 -.854E+00 0.164E+01 -.860E+00 0.984E+00 -.177E+01 0.979E+00 0.164E-01 0.723E-01 0.321E-02 -.302E-03 -.380E-03 0.441E-03 -.278E+01 -.533E+00 -.361E+01 0.261E+01 0.786E+00 0.353E+01 -.204E-01 0.122E-01 0.146E-01 -.776E-04 0.539E-03 0.101E-02 0.676E+01 -.175E+01 0.658E+01 -.677E+01 0.189E+01 -.640E+01 0.107E-01 -.340E-01 0.423E-01 0.171E-03 -.902E-04 -.159E-03 -.154E+01 0.185E+01 0.401E+01 0.168E+01 -.177E+01 -.396E+01 -.118E-01 -.304E-01 0.560E-03 -.276E-03 0.573E-03 -.429E-04 ----------------------------------------------------------------------------------------------- -.703E+00 -.150E+00 0.334E+01 -.622E-14 -.755E-14 -.266E-14 0.676E+00 0.140E+00 -.333E+01 0.820E-02 -.787E-02 0.362E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.72247 11.89036 6.55648 0.247229 -0.121305 -0.000713 14.70562 7.34527 9.76614 -0.040736 -0.056799 -0.156467 6.70217 5.33275 5.38719 0.203394 -0.041890 0.060514 1.40839 3.67778 10.01032 0.058187 -0.043432 -0.255562 3.91733 0.94504 5.64766 -0.086426 -0.144380 0.317838 7.45799 2.20236 10.30404 -0.281453 -0.404161 -0.136143 3.39375 0.04752 10.59640 -0.479840 0.367506 -0.178939 11.04942 0.24165 6.98080 0.527620 0.152692 0.030843 0.09815 8.87347 3.94022 0.109304 0.149257 0.033961 2.22148 5.47894 4.55365 -0.272770 0.028872 0.068381 1.19700 7.79077 3.73197 -0.026359 0.057856 0.082883 7.62943 7.90807 2.00753 -0.103993 -0.006452 0.101327 5.07159 1.59896 4.82227 -0.349416 -0.080087 -0.058767 12.42848 11.56032 10.92422 -0.003745 -0.133659 -0.339027 1.55147 9.41808 0.65287 -0.002308 0.227134 0.120178 4.39145 8.76404 4.05527 -0.027916 0.054123 -0.013062 4.00592 6.58854 8.77760 0.102479 -0.190604 0.088300 10.18874 8.79558 10.14622 -0.057396 0.197616 -0.107774 14.45484 3.85411 5.84717 -0.044051 -0.132650 0.411112 13.17401 2.96875 8.08904 0.081638 0.172850 -0.268017 10.17993 4.18408 5.85556 -0.092426 -0.254102 -0.150418 11.87604 2.55636 3.59647 -0.170661 -0.224279 0.339008 0.13649 10.62130 9.49192 0.125485 0.045130 -0.123621 11.89399 4.89850 9.95092 0.323671 -0.107704 -0.223044 13.20723 8.94262 7.12264 0.177928 0.118068 0.021152 7.61435 10.31987 8.63764 0.146244 -0.054876 0.122668 7.22172 7.33915 8.82335 -0.184257 0.265890 -0.064827 13.13230 -0.52854 3.57988 -0.000127 0.102591 0.223941 8.44764 1.87321 3.42152 0.120702 0.056794 0.054276 ----------------------------------------------------------------------------------- total drift: -0.018838 -0.018017 0.009867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -25.2925053841 eV energy without entropy= -24.9229530927 energy(sigma->0) = -25.16932129 d Force =-0.1234064E+01[-0.970E+00,-0.150E+01] d Energy =-0.1230974E+01-0.309E-02 d Force = 0.2519841E+02[ 0.222E+02, 0.282E+02] d Ewald = 0.2514641E+02 0.520E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.143E+00 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 188.4267 eigenvalue spectrum of G is635.1788635.1788409.6171124.4449 27.5593 27.5593 8.1517 8.1517 4.2128 4.2128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2205101E+01 (-0.4005039E+02) number of electron 63.9999961 magnetization augmentation part -0.6130118 magnetization free energy = -0.230874041358E+02 energy without entropy= -0.227393070314E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9278790E+01 (-0.3742468E+01) number of electron 63.9999938 magnetization augmentation part 0.6009850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2017 0.2017 free energy = -0.323661945954E+02 energy without entropy= -0.323519571610E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3799857E+01 (-0.1877565E+01) number of electron 64.0000026 magnetization augmentation part -1.8061626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1962 0.3300 0.0624 free energy = -0.285663378232E+02 energy without entropy= -0.283548443560E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 4) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.9866121E+00 (-0.5553009E+00) number of electron 63.9999919 magnetization augmentation part -0.7990172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2532 0.6076 0.0888 0.0632 free energy = -0.275797257367E+02 energy without entropy= -0.273815182844E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 5) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1743595E+01 (-0.5187120E+00) number of electron 64.0000016 magnetization augmentation part -0.5107685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2150 0.6123 0.1329 0.0615 0.0534 free energy = -0.258361311437E+02 energy without entropy= -0.256880631221E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 6) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) : 0.1285876E+00 (-0.3638069E+00) number of electron 63.9999936 magnetization augmentation part -0.1170404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1879 0.5854 0.1999 0.0631 0.0631 0.0278 free energy = -0.257075435692E+02 energy without entropy= -0.257042406555E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 7) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.7294997E+00 (-0.8265869E-01) number of electron 63.9999933 magnetization augmentation part -0.1818834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1828 0.4222 0.4105 0.0894 0.0894 0.0515 0.0337 free energy = -0.249780438893E+02 energy without entropy= -0.247830392092E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 8) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.8755607E-02 (-0.1010231E+00) number of electron 63.9999940 magnetization augmentation part -0.2185141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1698 0.4387 0.4387 0.0955 0.0955 0.0507 0.0409 0.0285 free energy = -0.249867994959E+02 energy without entropy= -0.247815245103E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 9) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.8045829E-01 (-0.9083288E-01) number of electron 63.9999936 magnetization augmentation part -0.3210754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1769 0.4916 0.4916 0.1233 0.1233 0.0726 0.0568 0.0319 0.0239 free energy = -0.249063412052E+02 energy without entropy= -0.246936362082E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1006489E+00 (-0.2170082E-01) number of electron 63.9999939 magnetization augmentation part -0.4735752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1813 0.5122 0.5122 0.1618 0.1618 0.0861 0.0861 0.0543 0.0326 0.0247 free energy = -0.248056922738E+02 energy without entropy= -0.244973552108E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 11) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.2026690E-01 (-0.1775702E-01) number of electron 63.9999956 magnetization augmentation part -0.5548894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2012 0.5954 0.5954 0.2610 0.1889 0.1057 0.0772 0.0772 0.0545 0.0325 0.0246 free energy = -0.247854253759E+02 energy without entropy= -0.244344083042E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3777145E-02 (-0.1041060E-01) number of electron 63.9999966 magnetization augmentation part -0.6425795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2050 0.6323 0.6323 0.2411 0.2411 0.1438 0.0924 0.0841 0.0759 0.0547 0.0325 0.0246 free energy = -0.247892025205E+02 energy without entropy= -0.243998158299E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 13) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) : 0.1481607E-02 (-0.2669158E-02) number of electron 63.9999968 magnetization augmentation part -0.6061792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2217 0.6911 0.6911 0.3093 0.3093 0.1718 0.1240 0.0970 0.0818 0.0734 0.0546 0.0325 0.0246 free energy = -0.247877209137E+02 energy without entropy= -0.244000865351E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7562610E-02 (-0.2614931E-02) number of electron 63.9999962 magnetization augmentation part -0.5977125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2869 1.0204 1.0204 0.4172 0.4172 0.2306 0.1542 0.1131 0.0880 0.0845 0.0728 0.0546 0.0325 0.0246 free energy = -0.247801583041E+02 energy without entropy= -0.243944403983E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3282121E-02 (-0.3807263E-02) number of electron 63.9999954 magnetization augmentation part -0.5408770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3108 1.2106 1.2106 0.4272 0.4272 0.2589 0.2087 0.1388 0.1136 0.0856 0.0856 0.0728 0.0546 0.0325 0.0246 free energy = -0.247834404249E+02 energy without entropy= -0.244168646675E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1459976E-03 (-0.1506246E-02) number of electron 63.9999955 magnetization augmentation part -0.5375382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3364 1.3684 1.3684 0.4727 0.4727 0.3543 0.2519 0.1634 0.1264 0.1113 0.0857 0.0857 0.0727 0.0546 0.0325 0.0246 free energy = -0.247835864225E+02 energy without entropy= -0.244141380346E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1331815E-02 (-0.2889378E-02) number of electron 63.9999962 magnetization augmentation part -0.5852719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3531 1.4938 1.4938 0.5498 0.5498 0.3234 0.3234 0.1868 0.1495 0.1114 0.1114 0.0857 0.0857 0.0727 0.0546 0.0325 0.0246 free energy = -0.247849182377E+02 energy without entropy= -0.243975465275E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3078253E-02 (-0.1156413E-02) number of electron 63.9999959 magnetization augmentation part -0.5573352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3633 1.5578 1.5578 0.6230 0.6230 0.3494 0.3494 0.2415 0.1607 0.1427 0.1134 0.1017 0.0857 0.0857 0.0727 0.0546 0.0325 0.0246 free energy = -0.247818399851E+02 energy without entropy= -0.244092834800E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 19) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.2744892E-03 (-0.4449720E-03) number of electron 63.9999958 magnetization augmentation part -0.5661132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3778 1.6200 1.6200 0.7319 0.7319 0.3866 0.3866 0.2810 0.1730 0.1628 0.0325 0.0246 0.1347 0.0546 0.1132 0.0727 0.0858 0.0858 0.1035 free energy = -0.247815654959E+02 energy without entropy= -0.244036241197E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2767740E-03 (-0.2371553E-03) number of electron 63.9999958 magnetization augmentation part -0.5660166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3922 1.6683 1.6683 0.8455 0.8455 0.4221 0.4221 0.2930 0.2532 0.1791 0.1507 0.0325 0.0246 0.0546 0.1316 0.1134 0.0727 0.0857 0.0857 0.1028 free energy = -0.247812887219E+02 energy without entropy= -0.244082157028E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 21) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) :-0.1290596E-03 (-0.1968262E-03) number of electron 63.9999958 magnetization augmentation part -0.5662529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4048 1.7667 1.7667 0.9077 0.9077 0.4621 0.4621 0.3628 0.2837 0.1838 0.1583 0.0325 0.0246 0.0546 0.1415 0.0727 0.0858 0.0858 0.1206 0.1029 0.1143 free energy = -0.247814177815E+02 energy without entropy= -0.244084029136E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 22) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1126696E-03 (-0.1656314E-03) number of electron 63.9999958 magnetization augmentation part -0.5562601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4188 2.4923 1.1755 1.1755 0.8130 0.5157 0.5157 0.4013 0.3372 0.2180 0.1773 0.0325 0.0246 0.1519 0.0546 0.1346 0.0727 0.0858 0.0858 0.1027 0.1138 0.1138 free energy = -0.247813051119E+02 energy without entropy= -0.244128371744E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 23) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.3509935E-04 (-0.7996636E-04) number of electron 63.9999958 magnetization augmentation part -0.5582647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4298 2.5989 1.2665 1.2665 0.6803 0.6803 0.5741 0.3848 0.3848 0.2674 0.2077 0.1762 0.0325 0.0246 0.1514 0.0546 0.1346 0.0727 0.0858 0.0858 0.1023 0.1115 0.1115 free energy = -0.247812700125E+02 energy without entropy= -0.244127485366E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 24) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7676276E-04 (-0.2910041E-04) number of electron 63.9999957 magnetization augmentation part -0.5590105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4527 2.6899 1.4113 1.4113 0.7736 0.7736 0.6536 0.4138 0.4138 0.3077 0.2343 0.1886 0.1719 0.0325 0.0246 0.1528 0.0546 0.1340 0.0727 0.0858 0.0858 0.1024 0.1118 0.1118 free energy = -0.247813467753E+02 energy without entropy= -0.244133802160E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 25) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.4915534E-04 (-0.1280142E-04) number of electron 63.9999957 magnetization augmentation part -0.5614865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4610 2.7614 1.4839 1.4839 0.8777 0.8777 0.5329 0.4385 0.4385 0.3623 0.2528 0.2322 0.1843 0.0325 0.0246 0.1707 0.1521 0.0546 0.1340 0.0727 0.0858 0.0858 0.1024 0.1117 0.1117 free energy = -0.247813959306E+02 energy without entropy= -0.244128965891E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 26) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) : 0.2087187E-04 (-0.5863217E-05) number of electron 63.9999957 magnetization augmentation part -0.5572817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4733 2.8464 1.5871 1.5871 0.9239 0.9239 0.5315 0.5315 0.3994 0.3994 0.2837 0.2837 0.2178 0.0246 0.0325 0.1796 0.1709 0.0546 0.1520 0.1341 0.0727 0.0858 0.0858 0.1024 0.1117 0.1117 free energy = -0.247813750587E+02 energy without entropy= -0.244141245567E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 27) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1470646E-04 (-0.3129740E-05) number of electron 63.9999957 magnetization augmentation part -0.5569348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4902 2.8716 1.7416 1.7416 0.9495 0.9495 0.6239 0.6239 0.4247 0.4247 0.3177 0.3177 0.2353 0.2082 0.0325 0.0246 0.1743 0.1743 0.0546 0.1518 0.1341 0.0727 0.0858 0.0858 0.1024 0.1117 0.1117 free energy = -0.247813897652E+02 energy without entropy= -0.244139861221E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 28) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.1388767E-05 (-0.1339169E-05) number of electron 63.9999957 magnetization augmentation part -0.5569348 magnetization free energy = -0.247813911540E+02 energy without entropy= -0.244142535259E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8507 2 -74.0844 3 -74.0333 4 -96.3223 5 -95.6527 6 -96.1693 7 -96.0253 8 -96.5748 9 -95.4649 10 -78.9471 11 -40.6705 12 -40.6503 13 -41.0283 14 -40.5048 15 -40.2137 16 -40.5683 17 -40.5532 18 -40.8276 19 -41.0573 20 -40.6597 21 -40.7477 22 -40.8473 23 -40.8846 24 -40.6978 25 -40.4887 26 -40.4521 27 -40.8780 28 -40.5928 29 -40.4143 E-fermi : -4.8402 XC(G=0): -3.3520 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6950 2.00000 2 -16.3324 2.00000 3 -16.3175 2.00000 4 -16.2591 2.00000 5 -12.4952 2.00000 6 -12.0820 2.00000 7 -11.8092 2.00000 8 -11.7391 2.00000 9 -11.6925 2.00000 10 -11.4761 2.00000 11 -7.2066 2.00000 12 -6.9190 2.00000 13 -5.7033 2.00000 14 -5.4720 2.00007 15 -5.4454 2.00016 16 -5.3505 2.00184 17 -5.2930 2.00623 18 -5.1808 2.03683 19 -5.1668 2.04312 20 -5.1270 2.06093 21 -5.0842 2.07091 22 -5.0405 2.05053 23 -5.0273 2.03410 24 -4.9831 1.92963 25 -4.9611 1.84386 26 -4.9398 1.73798 27 -4.9222 1.63345 28 -4.9052 1.51861 29 -4.8905 1.41069 30 -4.8800 1.32896 31 -4.8615 1.17846 32 -4.8451 1.04084 33 -4.8218 0.84499 34 -4.8192 0.82315 35 -4.8120 0.76401 36 -4.7901 0.58986 37 -4.7660 0.41681 38 -4.7453 0.28796 39 -4.7339 0.22573 40 -4.7216 0.16623 41 -4.7186 0.15276 42 -4.6597 -0.02373 43 -4.6511 -0.03707 44 -4.6149 -0.06754 45 -4.5874 -0.07047 46 -4.5432 -0.05662 47 -4.5269 -0.04923 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6949 2.00000 2 -16.3324 2.00000 3 -16.3174 2.00000 4 -16.2591 2.00000 5 -12.4952 2.00000 6 -12.0820 2.00000 7 -11.8092 2.00000 8 -11.7391 2.00000 9 -11.6926 2.00000 10 -11.4761 2.00000 11 -7.2066 2.00000 12 -6.9189 2.00000 13 -5.7118 2.00000 14 -5.4869 2.00005 15 -5.4277 2.00026 16 -5.3326 2.00274 17 -5.2705 2.00951 18 -5.2172 2.02279 19 -5.1651 2.04388 20 -5.1400 2.05541 21 -5.0819 2.07083 22 -5.0290 2.03659 23 -5.0185 2.01978 24 -4.9751 1.90110 25 -4.9451 1.76646 26 -4.9366 1.71980 27 -4.9146 1.58359 28 -4.9046 1.51469 29 -4.8984 1.46968 30 -4.8783 1.31561 31 -4.8572 1.14254 32 -4.8514 1.09447 33 -4.8369 0.97138 34 -4.8190 0.82172 35 -4.8049 0.70624 36 -4.7969 0.64284 37 -4.7752 0.48035 38 -4.7594 0.37415 39 -4.7341 0.22688 40 -4.7237 0.17583 41 -4.7130 0.12874 42 -4.6653 -0.01355 43 -4.6480 -0.04119 44 -4.6229 -0.06387 45 -4.5782 -0.06891 46 -4.5563 -0.06206 47 -4.5451 -0.05743 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6949 2.00000 2 -16.3324 2.00000 3 -16.3174 2.00000 4 -16.2591 2.00000 5 -12.4952 2.00000 6 -12.0820 2.00000 7 -11.8092 2.00000 8 -11.7391 2.00000 9 -11.6926 2.00000 10 -11.4761 2.00000 11 -7.2064 2.00000 12 -6.9189 2.00000 13 -5.7009 2.00000 14 -5.5027 2.00003 15 -5.4564 2.00012 16 -5.3468 2.00200 17 -5.2281 2.01935 18 -5.1799 2.03724 19 -5.1567 2.04777 20 -5.1184 2.06421 21 -5.0767 2.07033 22 -5.0657 2.06760 23 -5.0358 2.04531 24 -4.9735 1.89504 25 -4.9691 1.87771 26 -4.9542 1.81191 27 -4.9231 1.63878 28 -4.9123 1.56793 29 -4.8917 1.42024 30 -4.8807 1.33510 31 -4.8607 1.17224 32 -4.8388 0.98790 33 -4.8308 0.92019 34 -4.8252 0.87351 35 -4.8068 0.72100 36 -4.7667 0.42179 37 -4.7537 0.33825 38 -4.7496 0.31344 39 -4.7339 0.22617 40 -4.7200 0.15877 41 -4.7066 0.10339 42 -4.6787 0.01598 43 -4.6662 -0.01185 44 -4.6185 -0.06608 45 -4.5755 -0.06829 46 -4.5521 -0.06038 47 -4.5166 -0.04446 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6948 2.00000 2 -16.3324 2.00000 3 -16.3174 2.00000 4 -16.2590 2.00000 5 -12.4951 2.00000 6 -12.0820 2.00000 7 -11.8092 2.00000 8 -11.7391 2.00000 9 -11.6926 2.00000 10 -11.4762 2.00000 11 -7.2064 2.00000 12 -6.9189 2.00000 13 -5.7077 2.00000 14 -5.5141 2.00002 15 -5.4522 2.00013 16 -5.3223 2.00343 17 -5.2192 2.02214 18 -5.1894 2.03318 19 -5.1523 2.04980 20 -5.0995 2.06949 21 -5.0813 2.07080 22 -5.0705 2.06909 23 -5.0226 2.02679 24 -5.0036 1.98854 25 -4.9541 1.81173 26 -4.9445 1.76334 27 -4.9157 1.59084 28 -4.9076 1.53554 29 -4.9015 1.49227 30 -4.9003 1.48403 31 -4.8579 1.14844 32 -4.8483 1.06821 33 -4.8312 0.92372 34 -4.8200 0.82960 35 -4.8113 0.75776 36 -4.7910 0.59700 37 -4.7588 0.36981 38 -4.7458 0.29126 39 -4.7315 0.21359 40 -4.7212 0.16445 41 -4.7059 0.10092 42 -4.6695 -0.00506 43 -4.6639 -0.01612 44 -4.6235 -0.06354 45 -4.5736 -0.06779 46 -4.5488 -0.05902 47 -4.5320 -0.05155 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.928 16.726 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.726 20.087 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.345 0.006 0.001 -10.186 0.009 0.002 -0.000 -0.000 0.006 -7.348 -0.002 0.009 -10.191 -0.004 -0.000 -0.000 0.001 -0.002 -7.348 0.002 -0.004 -10.191 0.000 0.000 -10.186 0.009 0.002 -13.478 0.014 0.003 0.000 0.000 0.009 -10.191 -0.004 0.014 -13.486 -0.005 -0.000 -0.000 0.002 -0.004 -10.191 0.003 -0.005 -13.485 total augmentation occupancy for first ion, spin component: 1 2.684 -0.322 -0.006 -0.016 0.031 -0.000 0.002 -0.004 -0.322 0.050 0.009 0.016 -0.029 0.000 -0.001 0.002 -0.006 0.009 1.049 0.060 0.018 -0.007 -0.001 -0.003 -0.016 0.016 0.060 1.018 -0.028 -0.001 -0.009 0.003 0.031 -0.029 0.018 -0.028 1.023 -0.003 0.003 -0.008 -0.000 0.000 -0.007 -0.001 -0.003 0.000 0.000 0.000 0.002 -0.001 -0.001 -0.009 0.003 0.000 0.000 -0.000 -0.004 0.002 -0.003 0.003 -0.008 0.000 -0.000 0.001 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -283.77864 -59.80741 -325.10550 -37.45245 -21.73284 -20.28387 Hartree 288.40406 510.95565 281.10330 -26.85259 -16.56370 -7.00846 E(xc) -192.93119 -192.89755 -193.15929 0.02508 -0.07005 -0.10930 Local -640.05929 -1083.04398 -576.41387 68.29250 40.31410 34.43257 n-local 171.95602 167.36107 163.61827 -2.00818 -1.51585 -3.48769 augment -34.73268 -33.64050 -32.48453 0.43342 0.42758 0.92841 Kinetic 663.20782 663.05553 660.46917 -3.11060 0.82827 -1.93268 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.4646158 -22.5478900 -16.5031568 -0.6728286 1.6875190 2.5389702 in kB -16.6631010 -16.7248695 -12.2411961 -0.4990698 1.2517151 1.8832780 external PRESSURE = -15.2097222 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.110E+02 -.194E+01 -.453E+00 -.117E+02 0.233E+01 0.875E+00 0.934E+00 -.497E+00 -.618E+00 -.133E-03 -.247E-02 0.214E-02 0.142E+02 -.187E+01 -.133E+02 -.144E+02 0.267E+01 0.132E+02 0.219E+00 -.111E+01 0.141E-01 0.463E-02 0.246E-03 0.324E-02 -.264E+02 -.765E+01 0.544E+01 0.261E+02 0.784E+01 -.567E+01 0.464E+00 -.175E+00 0.329E+00 -.549E-02 0.975E-03 -.641E-02 -.169E+01 0.208E+01 -.147E+02 0.113E+01 -.174E+01 0.153E+02 0.559E+00 -.287E+00 -.827E+00 0.296E-02 0.266E-02 0.393E-02 -.118E+02 0.109E+02 0.166E+01 0.105E+02 -.129E+02 0.238E+01 0.120E+01 0.189E+01 -.373E+01 0.258E-02 0.145E-02 -.247E-02 -.948E+01 -.250E+01 -.111E+02 0.994E+01 0.327E+01 0.113E+02 -.710E+00 -.118E+01 -.382E+00 -.356E-02 0.305E-02 0.573E-02 -.127E+02 0.617E+01 -.129E+02 0.131E+02 -.701E+01 0.133E+02 -.824E+00 0.132E+01 -.533E+00 -.161E-02 -.164E-02 0.453E-02 0.155E+02 0.290E+01 0.980E+00 -.158E+02 -.310E+01 -.126E+01 0.525E+00 0.384E+00 0.388E+00 0.244E-02 -.114E-02 0.905E-03 0.288E+02 -.105E+02 0.143E+02 -.318E+02 0.114E+02 -.143E+02 0.298E+01 -.732E+00 0.123E+00 0.403E-02 -.304E-02 -.513E-02 -.404E+01 0.110E+02 0.149E+02 0.480E+01 -.109E+02 -.148E+02 -.101E+01 -.112E-01 0.283E-01 0.412E-02 0.228E-02 -.524E-02 -.942E+01 0.659E+01 0.745E+01 0.114E+02 -.839E+01 -.761E+01 -.204E+01 0.193E+01 0.288E+00 0.126E-02 -.301E-03 -.961E-03 -.312E+01 -.131E+01 0.257E+01 0.301E+01 0.130E+01 -.246E+01 -.628E-02 0.122E-01 -.590E-02 -.150E-02 -.775E-03 -.100E-02 -.185E+02 -.500E+01 0.130E+02 0.202E+02 0.608E+01 -.146E+02 -.208E+01 -.118E+01 0.145E+01 0.232E-03 0.647E-03 -.190E-02 0.389E+01 -.796E+00 -.415E+01 -.384E+01 0.661E+00 0.392E+01 -.156E-01 0.174E-01 -.546E-01 0.720E-03 -.981E-03 -.887E-03 -.188E+01 -.764E+00 0.125E+01 0.181E+01 0.874E+00 -.114E+01 -.379E-02 0.505E-01 0.889E-01 0.132E-02 -.269E-03 -.134E-02 -.680E+01 -.320E+01 0.306E+01 0.683E+01 0.312E+01 -.308E+01 -.200E-01 0.906E-01 -.198E-02 -.488E-03 -.610E-03 -.154E-02 -.458E+01 -.231E+01 -.379E+01 0.467E+01 0.218E+01 0.382E+01 -.334E-02 -.647E-01 0.546E-01 -.129E-02 0.558E-03 0.155E-02 0.251E+01 0.102E+01 -.322E+01 -.259E+01 -.928E+00 0.312E+01 -.160E-01 0.318E-01 -.160E-01 0.133E-02 -.315E-03 0.355E-03 0.682E+01 -.531E+00 0.255E+01 -.686E+01 0.408E+00 -.218E+01 -.234E-01 -.344E-01 0.656E-01 0.729E-03 0.809E-03 -.246E-03 0.542E+01 -.101E+01 -.251E+01 -.527E+01 0.119E+01 0.217E+01 0.317E-01 -.289E-01 -.210E-01 0.236E-03 0.638E-03 0.174E-02 -.898E+00 -.223E+01 0.111E+01 0.807E+00 0.206E+01 -.121E+01 -.114E-01 -.689E-01 0.169E-01 0.607E-04 -.342E-03 -.890E-03 0.269E+01 -.172E+01 0.480E+01 -.281E+01 0.155E+01 -.457E+01 -.147E-01 -.335E-01 0.377E-01 -.621E-03 -.326E-03 -.733E-03 0.262E+01 -.119E+01 -.504E+01 -.260E+01 0.116E+01 0.500E+01 0.518E-01 0.520E-01 0.150E-01 0.548E-03 -.184E-02 0.152E-02 0.646E+01 0.709E+00 -.349E+01 -.617E+01 -.635E+00 0.334E+01 0.138E-01 -.315E-01 0.416E-02 0.910E-03 0.834E-03 0.395E-03 0.834E+01 0.246E+01 -.221E+00 -.810E+01 -.239E+01 0.997E-01 0.250E-01 0.352E-01 -.996E-01 0.670E-03 -.333E-03 0.258E-02 -.426E+00 0.200E+01 -.995E+00 0.638E+00 -.198E+01 0.106E+01 0.310E-01 0.916E-01 -.539E-02 -.716E-03 -.857E-03 0.147E-02 -.276E+01 -.108E+01 -.379E+01 0.261E+01 0.122E+01 0.369E+01 -.201E-01 -.593E-02 0.156E-01 -.119E-02 -.275E-03 0.183E-02 0.747E+01 -.219E+01 0.630E+01 -.733E+01 0.224E+01 -.617E+01 0.350E-01 -.512E-01 0.344E-01 -.323E-03 0.186E-03 -.826E-03 -.148E+01 0.163E+01 0.358E+01 0.163E+01 -.157E+01 -.354E+01 -.979E-02 -.296E-01 0.688E-03 -.199E-03 0.103E-02 -.102E-02 ----------------------------------------------------------------------------------------------- -.284E+00 -.391E+00 0.334E+01 0.202E-13 0.111E-13 -.311E-14 0.258E+00 0.394E+00 -.334E+01 0.117E-01 -.146E-03 0.132E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.65705 11.90788 6.34423 0.280300 -0.114617 -0.194215 14.74016 7.19414 9.82735 0.002176 -0.298291 -0.030437 6.61824 5.41107 5.41750 0.151900 0.015487 0.090334 1.43100 3.66920 10.12214 0.009874 0.054707 -0.248148 3.91713 0.95519 5.64784 -0.135154 -0.120284 0.315256 7.57396 2.31181 10.34992 -0.248865 -0.407134 -0.139410 3.52691 0.12560 10.74407 -0.340026 0.476984 -0.185383 10.92836 0.21594 7.00449 0.231402 0.182260 0.108426 0.04595 8.86690 3.90127 -0.025739 0.166356 0.134794 2.24553 5.45324 4.54692 -0.247103 0.032492 0.048112 1.18924 7.80648 3.73349 -0.089514 0.132691 0.130999 7.63519 7.90974 1.99845 -0.114064 -0.001624 0.105768 5.06269 1.60479 4.80809 -0.355372 -0.093807 -0.080143 12.37222 11.73937 11.19160 0.037109 -0.118048 -0.282544 1.49162 9.33733 0.70654 -0.070367 0.159890 0.189185 4.43836 8.73778 4.05277 0.013208 0.013897 -0.018493 3.95787 6.58688 8.76355 0.087145 -0.198016 0.093263 10.22287 8.76259 10.16651 -0.093482 0.125779 -0.110932 14.39624 3.85745 5.74544 -0.058278 -0.156157 0.430121 13.26997 2.96822 8.10203 0.175915 0.146254 -0.360684 10.16807 4.24210 5.90813 -0.101907 -0.240966 -0.084673 11.90946 2.57425 3.46506 -0.131412 -0.199490 0.273531 0.07364 10.62159 9.54153 0.067890 0.021529 -0.018884 11.83295 5.03177 10.05834 0.308573 0.042917 -0.139502 13.26125 8.76967 6.87427 0.272877 0.103302 -0.218491 7.65617 10.39562 8.59409 0.242552 0.110417 0.063670 7.24529 7.25953 8.81587 -0.175640 0.131713 -0.081849 13.16834 -0.61077 3.48051 0.167857 -0.000974 0.169758 8.44367 1.78352 3.36497 0.138144 0.032733 0.040570 ----------------------------------------------------------------------------------- total drift: -0.013960 0.002636 -0.004688 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -24.7813911540 eV energy without entropy= -24.4142535259 energy(sigma->0) = -24.65901194 d Force =-0.5144526E+00[-0.325E+00,-0.704E+00] d Energy =-0.5111142E+00-0.334E-02 d Force = 0.1510789E+02[ 0.132E+02, 0.170E+02] d Ewald = 0.1508130E+02 0.266E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.136E+00 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 200.2134 eigenvalue spectrum of G is787.6580462.8411462.8411292.8132121.5677 24.9985 24.9985 8.0355 8.0355 4.2793 4.2793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2089970E+00 (-0.8917019E+00) number of electron 63.9999961 magnetization augmentation part -0.5618206 magnetization free energy = -0.245723927699E+02 energy without entropy= -0.241980900801E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4038568E+00 (-0.1435920E+00) number of electron 63.9999929 magnetization augmentation part -0.3364385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0343 0.0343 free energy = -0.249762495718E+02 energy without entropy= -0.247956873763E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) : 0.3438070E+00 (-0.9498389E-01) number of electron 63.9999978 magnetization augmentation part -0.5442914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0362 0.0522 0.0201 free energy = -0.246324426015E+02 energy without entropy= -0.242798176980E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3657249E-01 (-0.5187881E-01) number of electron 63.9999956 magnetization augmentation part -0.5546621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0709 0.1602 0.0349 0.0176 free energy = -0.245958701117E+02 energy without entropy= -0.242402435370E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 5) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2614748E-01 (-0.2625925E-01) number of electron 63.9999968 magnetization augmentation part -0.7379364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0942 0.2949 0.0409 0.0240 0.0171 free energy = -0.246220175957E+02 energy without entropy= -0.242271894004E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2700930E-01 (-0.2190620E-01) number of electron 63.9999956 magnetization augmentation part -0.4867192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1085 0.4034 0.0658 0.0343 0.0172 0.0218 free energy = -0.245950083004E+02 energy without entropy= -0.242596604595E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2398876E-01 (-0.1713564E-01) number of electron 63.9999961 magnetization augmentation part -0.4951680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1317 0.5691 0.1174 0.0388 0.0279 0.0171 0.0201 free energy = -0.246189970618E+02 energy without entropy= -0.242493845850E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 8) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.2990511E-01 (-0.8928271E-02) number of electron 63.9999960 magnetization augmentation part -0.5708216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1474 0.6359 0.1990 0.0940 0.0383 0.0270 0.0171 0.0201 free energy = -0.245890919534E+02 energy without entropy= -0.242128694049E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 9) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1780780E-02 (-0.1840039E-02) number of electron 63.9999961 magnetization augmentation part -0.5538927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1765 0.5369 0.5369 0.1443 0.0914 0.0383 0.0271 0.0171 0.0201 free energy = -0.245908727330E+02 energy without entropy= -0.242209599515E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1179055E-02 (-0.8367253E-03) number of electron 63.9999959 magnetization augmentation part -0.5569595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2223 0.7724 0.7724 0.1681 0.0987 0.0867 0.0383 0.0271 0.0171 0.0201 free energy = -0.245920517882E+02 energy without entropy= -0.242196086764E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 11) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.3466551E-03 (-0.8737466E-03) number of electron 63.9999960 magnetization augmentation part -0.5469002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2554 0.9639 0.9639 0.2096 0.1457 0.0926 0.0754 0.0383 0.0271 0.0171 0.0201 free energy = -0.245917051331E+02 energy without entropy= -0.242219506523E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5147806E-03 (-0.4643326E-03) number of electron 63.9999960 magnetization augmentation part -0.5531794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2896 1.2302 1.0573 0.3421 0.1696 0.1200 0.0910 0.0383 0.0271 0.0171 0.0201 0.0724 free energy = -0.245911903525E+02 energy without entropy= -0.242199905255E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1371429E-03 (-0.2316872E-03) number of electron 63.9999960 magnetization augmentation part -0.5545043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3363 1.8668 0.9207 0.5201 0.2008 0.1547 0.0171 0.0201 0.0271 0.0383 0.1071 0.0910 0.0718 free energy = -0.245910532097E+02 energy without entropy= -0.242189816113E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 14) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1846583E-05 (-0.1015925E-03) number of electron 63.9999960 magnetization augmentation part -0.5567029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3476 2.0762 0.9025 0.5790 0.2661 0.1757 0.1491 0.0171 0.0201 0.0271 0.0383 0.1049 0.0910 0.0718 free energy = -0.245910513631E+02 energy without entropy= -0.242188290894E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3580168E-04 (-0.5984440E-04) number of electron 63.9999960 magnetization augmentation part -0.5562258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3493 2.1425 0.8667 0.6167 0.3913 0.1991 0.1698 0.0171 0.0201 0.0271 0.0383 0.1341 0.1047 0.0910 0.0717 free energy = -0.245910155614E+02 energy without entropy= -0.242185074948E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2476592E-05 (-0.3045017E-04) number of electron 63.9999960 magnetization augmentation part -0.5570487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3646 2.2213 0.8167 0.8167 0.5381 0.2448 0.1825 0.1538 0.0171 0.0201 0.0271 0.0383 0.1255 0.1047 0.0910 0.0718 free energy = -0.245910130848E+02 energy without entropy= -0.242185042135E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 17) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) : 0.3659687E-05 (-0.1480284E-04) number of electron 63.9999960 magnetization augmentation part -0.5563144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3741 2.2781 0.9247 0.9247 0.5567 0.2927 0.2083 0.0171 0.0201 0.0271 0.0383 0.1567 0.1567 0.0718 0.0910 0.1052 0.1167 free energy = -0.245910094251E+02 energy without entropy= -0.242182641118E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 18) --------------------------------------- eigenvalue-minimisations : 267 total energy-change (2. order) : 0.2646981E-05 (-0.4767191E-05) number of electron 63.9999960 magnetization augmentation part -0.5563144 magnetization free energy = -0.245910067782E+02 energy without entropy= -0.242186860708E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8488 2 -74.0820 3 -74.0303 4 -96.3265 5 -95.6645 6 -96.1673 7 -96.0321 8 -96.5676 9 -95.4708 10 -78.9477 11 -40.6545 12 -40.6436 13 -41.0244 14 -40.5085 15 -40.2051 16 -40.5640 17 -40.5573 18 -40.8207 19 -41.0426 20 -40.6347 21 -40.7400 22 -40.8406 23 -40.8798 24 -40.6956 25 -40.4905 26 -40.4440 27 -40.8737 28 -40.5862 29 -40.4012 E-fermi : -4.8375 XC(G=0): -3.3556 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6938 2.00000 2 -16.3290 2.00000 3 -16.3146 2.00000 4 -16.2586 2.00000 5 -12.4995 2.00000 6 -12.0826 2.00000 7 -11.8064 2.00000 8 -11.7373 2.00000 9 -11.6925 2.00000 10 -11.4883 2.00000 11 -7.2101 2.00000 12 -6.9130 2.00000 13 -5.6678 2.00000 14 -5.4638 2.00009 15 -5.4389 2.00018 16 -5.3395 2.00221 17 -5.2868 2.00666 18 -5.1740 2.03861 19 -5.1607 2.04466 20 -5.1161 2.06407 21 -5.0803 2.07088 22 -5.0356 2.04817 23 -5.0237 2.03287 24 -4.9801 1.92853 25 -4.9542 1.82497 26 -4.9369 1.73677 27 -4.9201 1.63748 28 -4.9011 1.50929 29 -4.8867 1.40278 30 -4.8782 1.33627 31 -4.8569 1.16319 32 -4.8402 1.02297 33 -4.8191 0.84523 34 -4.8173 0.82992 35 -4.8096 0.76626 36 -4.7890 0.60282 37 -4.7635 0.41894 38 -4.7439 0.29603 39 -4.7326 0.23357 40 -4.7207 0.17437 41 -4.7161 0.15393 42 -4.6595 -0.01925 43 -4.6518 -0.03201 44 -4.6162 -0.06587 45 -4.5883 -0.07078 46 -4.5501 -0.06070 47 -4.5341 -0.05378 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6937 2.00000 2 -16.3290 2.00000 3 -16.3146 2.00000 4 -16.2586 2.00000 5 -12.4995 2.00000 6 -12.0825 2.00000 7 -11.8064 2.00000 8 -11.7373 2.00000 9 -11.6925 2.00000 10 -11.4883 2.00000 11 -7.2101 2.00000 12 -6.9130 2.00000 13 -5.6779 2.00000 14 -5.4786 2.00006 15 -5.4193 2.00031 16 -5.3211 2.00331 17 -5.2643 2.01013 18 -5.2049 2.02610 19 -5.1591 2.04538 20 -5.1345 2.05663 21 -5.0799 2.07087 22 -5.0243 2.03372 23 -5.0134 2.01531 24 -4.9714 1.89771 25 -4.9433 1.77118 26 -4.9315 1.70608 27 -4.9114 1.58076 28 -4.9007 1.50640 29 -4.8941 1.45805 30 -4.8753 1.31397 31 -4.8544 1.14253 32 -4.8478 1.08678 33 -4.8339 0.96934 34 -4.8160 0.81887 35 -4.8024 0.70768 36 -4.7959 0.65596 37 -4.7735 0.48781 38 -4.7579 0.38153 39 -4.7327 0.23387 40 -4.7227 0.18406 41 -4.7104 0.12944 42 -4.6664 -0.00584 43 -4.6492 -0.03588 44 -4.6233 -0.06200 45 -4.5815 -0.07004 46 -4.5585 -0.06389 47 -4.5528 -0.06175 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6937 2.00000 2 -16.3290 2.00000 3 -16.3146 2.00000 4 -16.2586 2.00000 5 -12.4994 2.00000 6 -12.0825 2.00000 7 -11.8064 2.00000 8 -11.7373 2.00000 9 -11.6925 2.00000 10 -11.4883 2.00000 11 -7.2099 2.00000 12 -6.9129 2.00000 13 -5.6650 2.00000 14 -5.4939 2.00004 15 -5.4505 2.00013 16 -5.3358 2.00241 17 -5.2191 2.02128 18 -5.1733 2.03896 19 -5.1526 2.04838 20 -5.1153 2.06433 21 -5.0705 2.06973 22 -5.0592 2.06606 23 -5.0270 2.03750 24 -4.9689 1.88779 25 -4.9665 1.87815 26 -4.9517 1.81302 27 -4.9197 1.63464 28 -4.9095 1.56789 29 -4.8880 1.41224 30 -4.8776 1.33156 31 -4.8569 1.16366 32 -4.8352 0.98047 33 -4.8266 0.90764 34 -4.8227 0.87484 35 -4.8049 0.72841 36 -4.7663 0.43747 37 -4.7517 0.34252 38 -4.7488 0.32467 39 -4.7322 0.23121 40 -4.7172 0.15844 41 -4.7046 0.10644 42 -4.6796 0.02525 43 -4.6656 -0.00743 44 -4.6197 -0.06414 45 -4.5766 -0.06916 46 -4.5570 -0.06336 47 -4.5256 -0.04986 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6936 2.00000 2 -16.3290 2.00000 3 -16.3146 2.00000 4 -16.2586 2.00000 5 -12.4994 2.00000 6 -12.0825 2.00000 7 -11.8064 2.00000 8 -11.7373 2.00000 9 -11.6925 2.00000 10 -11.4883 2.00000 11 -7.2099 2.00000 12 -6.9129 2.00000 13 -5.6730 2.00000 14 -5.5051 2.00002 15 -5.4455 2.00015 16 -5.3099 2.00419 17 -5.2085 2.02480 18 -5.1818 2.03524 19 -5.1476 2.05072 20 -5.0964 2.06955 21 -5.0785 2.07079 22 -5.0629 2.06755 23 -5.0181 2.02383 24 -5.0000 1.98634 25 -4.9505 1.80747 26 -4.9425 1.76699 27 -4.9106 1.57493 28 -4.9049 1.53601 29 -4.8979 1.48591 30 -4.8959 1.47184 31 -4.8549 1.14656 32 -4.8454 1.06716 33 -4.8300 0.93615 34 -4.8172 0.82877 35 -4.8075 0.74926 36 -4.7882 0.59643 37 -4.7578 0.38098 38 -4.7441 0.29703 39 -4.7281 0.21020 40 -4.7185 0.16460 41 -4.7057 0.11069 42 -4.6730 0.00879 43 -4.6644 -0.00985 44 -4.6231 -0.06213 45 -4.5787 -0.06957 46 -4.5503 -0.06078 47 -4.5381 -0.05557 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.928 16.726 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.726 20.087 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.345 0.006 0.001 -10.185 0.008 0.002 -0.000 -0.000 0.006 -7.348 -0.002 0.008 -10.190 -0.003 -0.000 -0.000 0.001 -0.002 -7.348 0.002 -0.003 -10.190 0.000 0.000 -10.185 0.008 0.002 -13.477 0.013 0.003 0.000 0.000 0.008 -10.190 -0.003 0.013 -13.485 -0.005 -0.000 -0.000 0.002 -0.003 -10.190 0.003 -0.005 -13.485 total augmentation occupancy for first ion, spin component: 1 2.686 -0.323 -0.005 -0.014 0.030 -0.000 0.002 -0.004 -0.323 0.049 0.008 0.015 -0.027 0.000 -0.001 0.002 -0.005 0.008 1.047 0.057 0.017 -0.006 -0.001 -0.003 -0.014 0.015 0.057 1.020 -0.026 -0.001 -0.008 0.003 0.030 -0.027 0.017 -0.026 1.021 -0.003 0.003 -0.007 -0.000 0.000 -0.006 -0.001 -0.003 0.000 0.000 0.000 0.002 -0.001 -0.001 -0.008 0.003 0.000 0.000 -0.000 -0.004 0.002 -0.003 0.003 -0.007 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -282.29632 -63.57441 -326.34265 -37.29986 -22.16531 -19.22667 Hartree 289.24682 507.50900 280.28437 -26.86869 -17.03041 -6.24131 E(xc) -192.92622 -192.89547 -193.15355 0.02181 -0.06922 -0.10485 Local -642.46624 -1075.90256 -574.21472 68.14062 41.12716 32.59384 n-local 172.13112 167.40942 163.50083 -1.93980 -1.43606 -3.47207 augment -34.77615 -33.64678 -32.45162 0.41597 0.40859 0.92861 Kinetic 663.32679 663.27661 660.62468 -3.06703 0.79163 -2.07153 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -22.2909168 -22.3549034 -16.2833732 -0.5969739 1.6263758 2.4060349 in kB -16.5342600 -16.5817220 -12.0781719 -0.4428046 1.2063622 1.7846734 external PRESSURE = -15.0647180 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.112E+02 -.174E+01 -.533E+00 -.118E+02 0.210E+01 0.923E+00 0.847E+00 -.458E+00 -.578E+00 -.100E-01 -.310E-03 0.456E-02 0.141E+02 -.170E+01 -.129E+02 -.144E+02 0.247E+01 0.129E+02 0.265E+00 -.104E+01 -.101E-01 -.106E-01 0.400E-02 -.378E-02 -.268E+02 -.771E+01 0.527E+01 0.265E+02 0.791E+01 -.551E+01 0.436E+00 -.181E+00 0.314E+00 0.126E-01 -.945E-02 0.778E-02 -.160E+01 0.227E+01 -.145E+02 0.113E+01 -.195E+01 0.151E+02 0.450E+00 -.260E+00 -.883E+00 -.148E-02 0.562E-02 0.303E-02 -.113E+02 0.111E+02 0.183E+01 0.979E+01 -.132E+02 0.207E+01 0.137E+01 0.195E+01 -.359E+01 0.718E-02 0.564E-02 0.127E-02 -.928E+01 -.249E+01 -.110E+02 0.973E+01 0.323E+01 0.112E+02 -.689E+00 -.113E+01 -.366E+00 0.238E-04 0.188E-02 -.255E-02 -.127E+02 0.601E+01 -.126E+02 0.131E+02 -.683E+01 0.129E+02 -.785E+00 0.128E+01 -.526E+00 0.828E-02 -.289E-02 -.393E-03 0.151E+02 0.297E+01 0.109E+01 -.153E+02 -.316E+01 -.136E+01 0.468E+00 0.365E+00 0.376E+00 -.887E-02 -.461E-02 -.228E-02 0.288E+02 -.108E+02 0.140E+02 -.318E+02 0.118E+02 -.139E+02 0.303E+01 -.803E+00 -.133E-01 -.156E-01 -.345E-02 0.176E-02 -.378E+01 0.108E+02 0.146E+02 0.455E+01 -.107E+02 -.146E+02 -.102E+01 -.516E-01 0.364E-01 -.515E-02 -.849E-02 -.164E-02 -.936E+01 0.654E+01 0.731E+01 0.113E+02 -.833E+01 -.745E+01 -.204E+01 0.193E+01 0.276E+00 -.584E-02 -.720E-03 -.862E-03 -.311E+01 -.132E+01 0.253E+01 0.300E+01 0.130E+01 -.242E+01 -.628E-02 0.119E-01 -.611E-02 0.239E-02 -.827E-03 -.208E-02 -.186E+02 -.487E+01 0.126E+02 0.204E+02 0.595E+01 -.141E+02 -.211E+01 -.117E+01 0.139E+01 0.108E-02 0.572E-03 -.662E-04 0.389E+01 -.805E+00 -.401E+01 -.383E+01 0.670E+00 0.380E+01 -.144E-01 0.170E-01 -.519E-01 -.126E-02 -.992E-03 -.200E-02 -.192E+01 -.833E+00 0.129E+01 0.184E+01 0.935E+00 -.117E+01 -.573E-02 0.490E-01 0.931E-01 -.224E-03 0.155E-03 -.276E-02 -.677E+01 -.327E+01 0.302E+01 0.680E+01 0.320E+01 -.304E+01 -.206E-01 0.914E-01 -.207E-02 0.861E-03 0.686E-04 -.555E-03 -.448E+01 -.226E+01 -.379E+01 0.458E+01 0.213E+01 0.382E+01 -.148E-02 -.619E-01 0.539E-01 0.649E-03 -.137E-03 0.238E-02 0.252E+01 0.950E+00 -.318E+01 -.260E+01 -.865E+00 0.309E+01 -.157E-01 0.307E-01 -.156E-01 -.129E-02 -.107E-02 -.286E-02 0.693E+01 -.453E+00 0.239E+01 -.693E+01 0.350E+00 -.209E+01 -.194E-01 -.300E-01 0.546E-01 -.307E-02 0.128E-02 0.157E-02 0.536E+01 -.991E+00 -.239E+01 -.523E+01 0.115E+01 0.212E+01 0.302E-01 -.293E-01 -.107E-01 -.207E-02 0.271E-02 -.176E-02 -.906E+00 -.222E+01 0.110E+01 0.817E+00 0.205E+01 -.120E+01 -.118E-01 -.681E-01 0.163E-01 0.297E-03 -.558E-03 0.860E-03 0.272E+01 -.170E+01 0.472E+01 -.282E+01 0.153E+01 -.448E+01 -.125E-01 -.323E-01 0.360E-01 -.153E-02 0.369E-03 0.149E-02 0.260E+01 -.133E+01 -.490E+01 -.259E+01 0.129E+01 0.487E+01 0.507E-01 0.497E-01 0.159E-01 0.108E-02 -.343E-02 -.112E-02 0.630E+01 0.662E+00 -.344E+01 -.602E+01 -.604E+00 0.329E+01 0.115E-01 -.327E-01 0.429E-02 0.160E-03 0.186E-02 -.776E-03 0.822E+01 0.236E+01 -.748E-01 -.798E+01 -.230E+01 -.201E-01 0.227E-01 0.352E-01 -.948E-01 -.129E-02 -.655E-03 0.517E-03 -.464E+00 0.192E+01 -.102E+01 0.673E+00 -.192E+01 0.108E+01 0.308E-01 0.895E-01 -.656E-02 0.192E-02 0.788E-03 0.730E-03 -.276E+01 -.106E+01 -.375E+01 0.260E+01 0.121E+01 0.365E+01 -.206E-01 -.546E-02 0.162E-01 0.195E-02 0.290E-03 0.103E-02 0.735E+01 -.212E+01 0.617E+01 -.723E+01 0.218E+01 -.604E+01 0.324E-01 -.487E-01 0.342E-01 -.158E-02 -.106E-02 0.247E-02 -.158E+01 0.163E+01 0.358E+01 0.172E+01 -.157E+01 -.353E+01 -.108E-01 -.300E-01 0.144E-02 0.130E-02 0.338E-03 0.730E-03 ----------------------------------------------------------------------------------------------- -.231E+00 -.448E+00 0.342E+01 0.933E-14 -.444E-15 0.000E+00 0.260E+00 0.460E+00 -.344E+01 -.302E-01 -.131E-01 0.469E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.65083 11.92847 6.34870 0.263771 -0.098755 -0.183138 14.73579 7.20663 9.83217 0.011879 -0.267816 -0.036886 6.60598 5.40786 5.40894 0.141002 0.014038 0.084780 1.41893 3.66802 10.13599 -0.026190 0.062075 -0.261377 3.92426 0.96489 5.62485 -0.107113 -0.104739 0.303195 7.58948 2.34243 10.35946 -0.239302 -0.394545 -0.138545 3.55533 0.09844 10.74534 -0.328333 0.458728 -0.180686 10.89744 0.20408 6.99026 0.217710 0.177839 0.103633 0.04910 8.85509 3.88467 0.030801 0.127546 0.077310 2.26497 5.45036 4.54301 -0.250417 0.020164 0.051791 1.19481 7.79527 3.72388 -0.105653 0.144541 0.130469 7.64390 7.90975 1.99027 -0.110568 -0.002104 0.102182 5.09249 1.61253 4.81346 -0.357521 -0.093796 -0.071715 12.37004 11.74786 11.22092 0.045122 -0.119072 -0.266302 1.48808 9.31434 0.70536 -0.084134 0.152026 0.210421 4.43608 8.73615 4.05394 0.009502 0.016654 -0.015914 3.96238 6.60900 8.75463 0.099048 -0.187521 0.089475 10.22990 8.75200 10.17429 -0.089854 0.114610 -0.107097 14.40489 3.86978 5.71562 -0.022702 -0.131810 0.356983 13.26001 2.95926 8.12813 0.159292 0.134486 -0.284804 10.17668 4.25711 5.91717 -0.101004 -0.239664 -0.081589 11.92412 2.58622 3.44749 -0.111355 -0.196338 0.270702 0.06607 10.62048 9.56232 0.060000 0.003719 -0.007302 11.81074 5.03113 10.06967 0.293776 0.027896 -0.142290 13.24643 8.75375 6.88511 0.259396 0.099345 -0.188869 7.63845 10.38256 8.58699 0.241909 0.095951 0.053991 7.25404 7.25155 8.82215 -0.180193 0.143225 -0.078586 13.15767 -0.60946 3.46802 0.152379 0.014585 0.165954 8.43050 1.78335 3.36413 0.128753 0.028733 0.044216 ----------------------------------------------------------------------------------- total drift: -0.000627 -0.000408 -0.008077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -24.5910067782 eV energy without entropy= -24.2186860708 energy(sigma->0) = -24.46689988 d Force =-0.1907769E+00[-0.184E+00,-0.198E+00] d Energy =-0.1903844E+00-0.392E-03 d Force = 0.3521828E+01[ 0.348E+01, 0.356E+01] d Ewald = 0.3521846E+01-0.177E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.121E+00 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 129.9029 eigenvalue spectrum of G is487.0688296.9273296.9273141.0907 23.1122 23.1122 16.1860 4.2687 4.2687 6.0673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3686488E+01 (-0.5703402E+02) number of electron 64.0000039 magnetization augmentation part -0.5335866 magnetization free energy = -0.209045215391E+02 energy without entropy= -0.205412503121E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.1675229E+02 (-0.7143428E+01) number of electron 64.0000050 magnetization augmentation part 0.4735997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1916 0.1916 free energy = -0.376568099291E+02 energy without entropy= -0.377273075411E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) : 0.7596839E+01 (-0.2348920E+01) number of electron 64.0000010 magnetization augmentation part -1.6779528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1489 0.2361 0.0617 free energy = -0.300599710198E+02 energy without entropy= -0.299825315811E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 4) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) : 0.4901962E+01 (-0.1516736E+01) number of electron 64.0000048 magnetization augmentation part -0.8665368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1612 0.3336 0.0750 0.0750 free energy = -0.251580089168E+02 energy without entropy= -0.249493920504E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4447025E-01 (-0.6813375E+00) number of electron 64.0000004 magnetization augmentation part -0.7256940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1958 0.5121 0.1439 0.0821 0.0449 free energy = -0.252024791692E+02 energy without entropy= -0.250670891531E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 6) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) : 0.1994789E+00 (-0.6537373E+00) number of electron 64.0000035 magnetization augmentation part -0.2629904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1710 0.5101 0.1788 0.0627 0.0627 0.0409 free energy = -0.250030002544E+02 energy without entropy= -0.249688291800E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 7) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1211987E+01 (-0.1760713E+00) number of electron 64.0000043 magnetization augmentation part -0.4494856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1664 0.4600 0.2874 0.0840 0.0840 0.0415 0.0415 free energy = -0.237910128024E+02 energy without entropy= -0.235311810884E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 8) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.9272736E-01 (-0.3408756E+00) number of electron 64.0000023 magnetization augmentation part -0.5178500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1587 0.4166 0.3393 0.1081 0.1081 0.0606 0.0457 0.0321 free energy = -0.238837401658E+02 energy without entropy= -0.236571880171E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 9) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.4655109E-01 (-0.2425853E+00) number of electron 64.0000052 magnetization augmentation part -0.0775129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1883 0.5252 0.5252 0.1302 0.1302 0.0778 0.0423 0.0423 0.0329 free energy = -0.238371890753E+02 energy without entropy= -0.236761437849E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3487889E+00 (-0.7807318E-01) number of electron 64.0000041 magnetization augmentation part -0.3837620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1861 0.5289 0.5289 0.1607 0.1607 0.0894 0.0894 0.0425 0.0425 0.0322 free energy = -0.234884001352E+02 energy without entropy= -0.231301982696E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 11) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) : 0.7287882E-02 (-0.3109318E-01) number of electron 64.0000037 magnetization augmentation part -0.5090627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1947 0.5410 0.5410 0.3169 0.1400 0.1286 0.0812 0.0812 0.0424 0.0424 0.0323 free energy = -0.234811122533E+02 energy without entropy= -0.230894581397E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4247344E-02 (-0.1406100E-01) number of electron 64.0000038 magnetization augmentation part -0.4682408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2395 0.7686 0.7686 0.3548 0.2348 0.1201 0.1201 0.0753 0.0753 0.0425 0.0425 0.0323 free energy = -0.234853595972E+02 energy without entropy= -0.230946060975E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 13) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1469606E-01 (-0.1682037E-01) number of electron 64.0000033 magnetization augmentation part -0.6170236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2898 1.0634 1.0634 0.3457 0.3457 0.1617 0.1165 0.1165 0.0736 0.0736 0.0424 0.0424 0.0323 free energy = -0.235000556538E+02 energy without entropy= -0.230748757688E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6610297E-02 (-0.1252687E-01) number of electron 64.0000031 magnetization augmentation part -0.5786808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3106 1.2216 1.2216 0.3782 0.3782 0.1998 0.1438 0.1149 0.1149 0.0740 0.0740 0.0424 0.0424 0.0323 free energy = -0.235066659503E+02 energy without entropy= -0.230831303048E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2383756E-01 (-0.8262535E-02) number of electron 64.0000030 magnetization augmentation part -0.6499061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3166 1.2868 1.2868 0.4109 0.4109 0.2347 0.1685 0.1446 0.1122 0.1122 0.0737 0.0737 0.0424 0.0424 0.0323 free energy = -0.234828283894E+02 energy without entropy= -0.230192823044E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1028989E-01 (-0.6637674E-02) number of electron 64.0000032 magnetization augmentation part -0.6344063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3190 1.3275 1.3275 0.4233 0.4233 0.2536 0.2536 0.1679 0.1155 0.1155 0.1122 0.0738 0.0738 0.0424 0.0424 0.0323 free energy = -0.234725385014E+02 energy without entropy= -0.230263276662E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 17) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) : 0.1867528E-02 (-0.2304389E-02) number of electron 64.0000033 magnetization augmentation part -0.5917264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3379 1.3799 1.3799 0.4981 0.4981 0.3521 0.3521 0.1835 0.1562 0.1151 0.1151 0.1110 0.0738 0.0738 0.0424 0.0424 0.0323 free energy = -0.234706709730E+02 energy without entropy= -0.230288445776E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4211845E-02 (-0.1925072E-02) number of electron 64.0000032 magnetization augmentation part -0.6324154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3590 1.4631 1.4631 0.6244 0.6244 0.3872 0.3872 0.2380 0.1583 0.1583 0.1141 0.1141 0.1066 0.0738 0.0738 0.0323 0.0424 0.0424 free energy = -0.234748828177E+02 energy without entropy= -0.230293497769E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 19) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.3848329E-04 (-0.2074925E-02) number of electron 64.0000032 magnetization augmentation part -0.6084787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3746 1.8131 1.3102 0.7152 0.7152 0.4241 0.4241 0.2805 0.1663 0.1603 0.0323 0.0424 0.0424 0.0738 0.0738 0.1350 0.1141 0.1141 0.1062 free energy = -0.234748443344E+02 energy without entropy= -0.230331401439E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3017007E-02 (-0.1499244E-02) number of electron 64.0000035 magnetization augmentation part -0.5764394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3767 2.0221 1.2007 0.7655 0.7655 0.4368 0.4368 0.2625 0.2279 0.1603 0.1603 0.0323 0.0424 0.0424 0.0738 0.0738 0.1139 0.1139 0.1216 0.1053 free energy = -0.234718273271E+02 energy without entropy= -0.230435976006E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 21) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) :-0.1566236E-03 (-0.6519575E-03) number of electron 64.0000034 magnetization augmentation part -0.5621072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3904 2.2093 1.1311 0.8372 0.8372 0.4582 0.4582 0.3470 0.3470 0.1644 0.1644 0.0323 0.0424 0.0424 0.1438 0.0738 0.0738 0.1140 0.1140 0.1123 0.1047 free energy = -0.234719839507E+02 energy without entropy= -0.230456214948E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 22) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4685397E-03 (-0.3315025E-03) number of electron 64.0000035 magnetization augmentation part -0.5500257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3953 2.3710 0.9873 0.9873 0.7960 0.5129 0.4449 0.4449 0.3755 0.1897 0.1897 0.0323 0.0424 0.0424 0.1485 0.1485 0.0738 0.0738 0.1141 0.1141 0.1092 0.1042 free energy = -0.234724524904E+02 energy without entropy= -0.230500367112E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 23) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.5626700E-04 (-0.1727701E-03) number of electron 64.0000034 magnetization augmentation part -0.5525958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4019 2.4377 1.0950 1.0950 0.7303 0.5055 0.5055 0.4370 0.4370 0.2501 0.1868 0.0323 0.0424 0.0424 0.1591 0.1591 0.0738 0.0738 0.1372 0.1141 0.1141 0.1097 0.1043 free energy = -0.234725087574E+02 energy without entropy= -0.230500416131E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 24) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3880651E-05 (-0.9616290E-04) number of electron 64.0000034 magnetization augmentation part -0.5627634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4189 2.5109 1.2476 1.2476 0.7275 0.7275 0.4529 0.4529 0.4058 0.3321 0.2195 0.1774 0.0323 0.0424 0.0424 0.1502 0.1502 0.0738 0.0738 0.1141 0.1141 0.1256 0.1095 0.1039 free energy = -0.234725126380E+02 energy without entropy= -0.230478861201E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 25) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.9949745E-05 (-0.5617679E-04) number of electron 64.0000035 magnetization augmentation part -0.5563377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4302 2.5939 1.3604 1.3604 0.7335 0.7335 0.4586 0.4586 0.4112 0.4112 0.2886 0.2055 0.1795 0.0323 0.0424 0.0424 0.1505 0.1505 0.0738 0.0738 0.1141 0.1141 0.1219 0.1097 0.1040 free energy = -0.234725225878E+02 energy without entropy= -0.230507573437E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 26) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.8198675E-04 (-0.2074479E-04) number of electron 64.0000035 magnetization augmentation part -0.5583105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4342 2.6815 1.4279 1.4279 0.7543 0.7543 0.4484 0.4484 0.4663 0.4663 0.3050 0.2175 0.0323 0.0424 0.0424 0.1782 0.0738 0.0738 0.1536 0.1536 0.1453 0.1141 0.1141 0.1200 0.1096 0.1039 free energy = -0.234726045745E+02 energy without entropy= -0.230500065612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 27) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) : 0.9024025E-05 (-0.8662879E-05) number of electron 64.0000035 magnetization augmentation part -0.5583105 magnetization free energy = -0.234725955505E+02 energy without entropy= -0.230495896224E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8275 2 -74.0700 3 -74.0237 4 -96.2871 5 -95.7463 6 -96.1760 7 -96.0468 8 -96.4820 9 -95.4721 10 -78.9378 11 -40.6660 12 -40.6052 13 -41.0201 14 -40.5098 15 -40.1900 16 -40.5556 17 -40.5750 18 -40.7837 19 -40.9677 20 -40.4965 21 -40.6724 22 -40.7591 23 -40.8462 24 -40.6605 25 -40.4949 26 -40.3011 27 -40.8092 28 -40.5485 29 -40.2891 E-fermi : -4.8200 XC(G=0): -3.3760 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6777 2.00000 2 -16.3130 2.00000 3 -16.3009 2.00000 4 -16.2448 2.00000 5 -12.5468 2.00000 6 -12.1224 2.00000 7 -11.7670 2.00000 8 -11.7194 2.00000 9 -11.6893 2.00000 10 -11.5416 2.00000 11 -7.2467 2.00000 12 -6.9092 2.00000 13 -5.4572 2.00006 14 -5.3883 2.00044 15 -5.3801 2.00055 16 -5.2810 2.00530 17 -5.2095 2.01890 18 -5.1439 2.04437 19 -5.1059 2.06132 20 -5.0557 2.07021 21 -5.0390 2.06473 22 -5.0157 2.04547 23 -4.9874 1.99782 24 -4.9687 1.94829 25 -4.9157 1.71574 26 -4.9032 1.64107 27 -4.8961 1.59460 28 -4.8725 1.42716 29 -4.8612 1.33996 30 -4.8524 1.26965 31 -4.8329 1.10889 32 -4.8268 1.05726 33 -4.8058 0.87949 34 -4.7994 0.82590 35 -4.7858 0.71464 36 -4.7809 0.67544 37 -4.7498 0.44391 38 -4.7319 0.32854 39 -4.7209 0.26430 40 -4.7074 0.19429 41 -4.6997 0.15845 42 -4.6616 0.02405 43 -4.6555 0.00869 44 -4.6148 -0.05530 45 -4.5955 -0.06725 46 -4.5859 -0.06995 47 -4.5505 -0.06701 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6775 2.00000 2 -16.3130 2.00000 3 -16.3009 2.00000 4 -16.2447 2.00000 5 -12.5468 2.00000 6 -12.1224 2.00000 7 -11.7670 2.00000 8 -11.7194 2.00000 9 -11.6893 2.00000 10 -11.5416 2.00000 11 -7.2467 2.00000 12 -6.9092 2.00000 13 -5.4912 2.00002 14 -5.3977 2.00034 15 -5.3427 2.00138 16 -5.2579 2.00827 17 -5.2035 2.02070 18 -5.1158 2.05719 19 -5.0913 2.06649 20 -5.0868 2.06778 21 -5.0688 2.07081 22 -5.0057 2.03198 23 -4.9750 1.96675 24 -4.9457 1.86475 25 -4.9269 1.77652 26 -4.9038 1.64464 27 -4.8960 1.59396 28 -4.8745 1.44231 29 -4.8628 1.35273 30 -4.8499 1.24918 31 -4.8473 1.22854 32 -4.8336 1.11477 33 -4.8114 0.92652 34 -4.7983 0.81682 35 -4.7902 0.75085 36 -4.7813 0.67909 37 -4.7639 0.54521 38 -4.7554 0.48321 39 -4.7263 0.29521 40 -4.7159 0.23765 41 -4.6939 0.13317 42 -4.6732 0.05760 43 -4.6399 -0.02313 44 -4.6276 -0.04148 45 -4.5923 -0.06837 46 -4.5683 -0.07058 47 -4.5561 -0.06848 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6775 2.00000 2 -16.3130 2.00000 3 -16.3009 2.00000 4 -16.2447 2.00000 5 -12.5468 2.00000 6 -12.1224 2.00000 7 -11.7670 2.00000 8 -11.7194 2.00000 9 -11.6893 2.00000 10 -11.5416 2.00000 11 -7.2466 2.00000 12 -6.9091 2.00000 13 -5.4493 2.00008 14 -5.4336 2.00013 15 -5.3785 2.00057 16 -5.2369 2.01206 17 -5.1772 2.02996 18 -5.1329 2.04944 19 -5.1077 2.06059 20 -5.0812 2.06911 21 -5.0565 2.07032 22 -5.0197 2.04991 23 -4.9666 1.94166 24 -4.9620 1.92634 25 -4.9225 1.75379 26 -4.9104 1.68512 27 -4.8919 1.56662 28 -4.8877 1.53791 29 -4.8623 1.34889 30 -4.8473 1.22804 31 -4.8386 1.15592 32 -4.8266 1.05517 33 -4.8200 0.99927 34 -4.7973 0.80875 35 -4.7883 0.73484 36 -4.7552 0.48202 37 -4.7465 0.42180 38 -4.7326 0.33267 39 -4.7236 0.27961 40 -4.6978 0.14989 41 -4.6934 0.13128 42 -4.6794 0.07789 43 -4.6621 0.02523 44 -4.6150 -0.05509 45 -4.5898 -0.06907 46 -4.5841 -0.07025 47 -4.5484 -0.06637 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6774 2.00000 2 -16.3129 2.00000 3 -16.3008 2.00000 4 -16.2447 2.00000 5 -12.5468 2.00000 6 -12.1224 2.00000 7 -11.7670 2.00000 8 -11.7194 2.00000 9 -11.6893 2.00000 10 -11.5416 2.00000 11 -7.2466 2.00000 12 -6.9091 2.00000 13 -5.4757 2.00004 14 -5.4403 2.00010 15 -5.3649 2.00080 16 -5.2069 2.01965 17 -5.1448 2.04394 18 -5.1113 2.05911 19 -5.1024 2.06266 20 -5.0815 2.06904 21 -5.0614 2.07081 22 -5.0262 2.05609 23 -4.9928 2.00913 24 -4.9593 1.91723 25 -4.9282 1.78316 26 -4.9223 1.75271 27 -4.8915 1.56376 28 -4.8755 1.44986 29 -4.8656 1.37485 30 -4.8600 1.33062 31 -4.8435 1.19705 32 -4.8304 1.08757 33 -4.8221 1.01697 34 -4.8011 0.84083 35 -4.7906 0.75381 36 -4.7728 0.61264 37 -4.7586 0.50614 38 -4.7349 0.34666 39 -4.7187 0.25270 40 -4.7134 0.22423 41 -4.7052 0.18388 42 -4.6741 0.06030 43 -4.6543 0.00585 44 -4.6176 -0.05273 45 -4.5918 -0.06853 46 -4.5656 -0.07027 47 -4.5508 -0.06709 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.926 16.723 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.723 20.084 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.183 0.007 0.002 -0.000 -0.000 0.004 -7.345 -0.002 0.007 -10.185 -0.003 -0.000 -0.000 0.001 -0.002 -7.344 0.002 -0.003 -10.184 0.000 0.000 -10.183 0.007 0.002 -13.473 0.010 0.002 0.000 0.000 0.007 -10.185 -0.003 0.010 -13.477 -0.004 -0.000 -0.000 0.002 -0.003 -10.184 0.002 -0.004 -13.475 total augmentation occupancy for first ion, spin component: 1 2.697 -0.325 -0.009 -0.012 0.022 0.000 0.001 -0.004 -0.325 0.046 0.011 0.012 -0.017 0.000 -0.000 0.001 -0.009 0.011 1.034 0.047 0.012 -0.004 -0.002 -0.002 -0.012 0.012 0.047 1.019 -0.019 -0.001 -0.006 0.001 0.022 -0.017 0.012 -0.019 1.028 -0.002 0.001 -0.005 0.000 0.000 -0.004 -0.001 -0.002 0.000 0.000 0.000 0.001 -0.000 -0.002 -0.006 0.001 0.000 0.000 -0.000 -0.004 0.001 -0.002 0.001 -0.005 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -276.24237 -94.88131 -328.80069 -36.93135 -22.66051 -8.56641 Hartree 292.43355 477.61748 278.20367 -26.68450 -18.00596 2.09587 E(xc) -193.02305 -192.98541 -193.19361 0.00722 -0.07502 -0.06937 Local -652.78674 -1014.90488 -569.47665 67.87263 42.49687 13.31813 n-local 173.14955 167.52751 163.37378 -1.86463 -1.02223 -3.03788 augment -34.99678 -33.62495 -32.39295 0.39719 0.31182 0.82950 Kinetic 664.75608 664.60188 661.06871 -3.30146 0.61054 -3.06226 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.2404587 -21.1803890 -15.7484485 -0.5049071 1.6555030 1.5075746 in kB -15.7550840 -15.7105274 -11.6813922 -0.3745142 1.2279673 1.1182416 external PRESSURE = -14.3823345 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.113E+02 -.228E+01 -.142E+01 -.115E+02 0.263E+01 0.173E+01 0.341E+00 -.441E+00 -.447E+00 0.120E-01 -.360E-02 -.123E-01 0.128E+02 0.172E+00 -.993E+01 -.132E+02 0.583E-01 0.996E+01 0.447E+00 -.132E+00 -.823E-01 0.137E-01 0.692E-03 -.925E-02 -.302E+02 -.763E+01 0.343E+01 0.301E+02 0.781E+01 -.363E+01 0.132E+00 -.113E+00 0.278E+00 -.358E-01 -.141E-01 -.776E-02 -.908E+00 0.294E+01 -.117E+02 0.736E+00 -.250E+01 0.126E+02 -.807E-02 -.507E+00 -.120E+01 0.173E-01 0.188E-01 0.721E-02 -.671E+01 0.132E+02 0.738E+00 0.443E+01 -.153E+02 0.220E+01 0.235E+01 0.215E+01 -.279E+01 0.149E-01 0.373E-01 -.173E-01 -.702E+01 -.207E+01 -.969E+01 0.709E+01 0.240E+01 0.986E+01 -.500E-01 -.518E+00 -.267E+00 -.126E-01 0.102E-01 -.643E-02 -.124E+02 0.480E+01 -.888E+01 0.130E+02 -.538E+01 0.910E+01 -.110E+01 0.890E+00 -.348E+00 0.184E-01 0.275E-03 0.959E-02 0.118E+02 0.305E+01 0.149E+01 -.114E+02 -.298E+01 -.187E+01 -.468E+00 -.418E-01 0.531E+00 -.179E-01 0.103E-01 -.496E-02 0.295E+02 -.114E+02 0.116E+02 -.328E+02 0.121E+02 -.112E+02 0.317E+01 -.593E+00 -.435E+00 0.296E-01 -.490E-01 0.693E-02 -.829E+00 0.951E+01 0.125E+02 0.140E+01 -.926E+01 -.125E+02 -.801E+00 -.286E+00 0.310E-01 0.383E-01 0.194E-02 -.725E-02 -.100E+02 0.629E+01 0.618E+01 0.121E+02 -.801E+01 -.632E+01 -.219E+01 0.187E+01 0.223E+00 0.133E-01 -.259E-01 0.774E-02 -.303E+01 -.132E+01 0.227E+01 0.295E+01 0.131E+01 -.219E+01 -.625E-02 0.121E-01 -.901E-02 -.559E-02 -.528E-02 0.564E-02 -.195E+02 -.408E+01 0.100E+02 0.214E+02 0.509E+01 -.112E+02 -.228E+01 -.113E+01 0.112E+01 0.169E-02 0.127E-01 -.184E-02 0.370E+01 -.760E+00 -.267E+01 -.362E+01 0.655E+00 0.260E+01 -.985E-02 0.168E-01 -.309E-01 -.188E-02 -.276E-03 -.227E-02 -.209E+01 -.111E+01 0.123E+01 0.199E+01 0.122E+01 -.112E+01 -.651E-02 0.478E-01 0.102E+00 0.381E-02 -.538E-02 0.427E-02 -.629E+01 -.407E+01 0.276E+01 0.634E+01 0.397E+01 -.276E+01 -.180E-01 0.914E-01 -.424E-02 -.410E-02 -.141E-01 0.250E-02 -.397E+01 -.202E+01 -.377E+01 0.406E+01 0.191E+01 0.380E+01 0.139E-02 -.488E-01 0.530E-01 0.242E-02 -.354E-02 -.903E-02 0.260E+01 0.233E+00 -.292E+01 -.265E+01 -.281E+00 0.285E+01 -.156E-01 0.166E-01 -.125E-01 -.157E-02 0.727E-03 -.304E-02 0.714E+01 -.126E+00 0.159E+01 -.711E+01 0.511E-01 -.156E+01 -.147E-01 -.139E-01 0.347E-02 0.130E-01 0.118E-01 -.530E-02 0.516E+01 -.757E+00 -.179E+01 -.495E+01 0.874E+00 0.180E+01 0.446E-01 -.211E-01 0.361E-01 -.492E-02 0.345E-02 -.543E-02 -.799E+00 -.194E+01 0.108E+01 0.743E+00 0.180E+01 -.114E+01 -.127E-01 -.611E-01 0.167E-01 -.906E-02 0.591E-03 -.140E-02 0.296E+01 -.137E+01 0.382E+01 -.293E+01 0.129E+01 -.359E+01 0.300E-02 -.136E-01 0.246E-01 -.341E-02 0.416E-02 0.401E-02 0.235E+01 -.268E+01 -.388E+01 -.236E+01 0.245E+01 0.390E+01 0.435E-01 0.248E-01 0.156E-01 0.837E-03 -.358E-02 -.453E-03 0.468E+01 0.505E+00 -.291E+01 -.458E+01 -.467E+00 0.280E+01 -.207E-01 -.370E-01 0.967E-02 -.211E-02 -.968E-03 -.238E-02 0.762E+01 0.199E+01 0.349E+00 -.740E+01 -.194E+01 -.377E+00 0.213E-01 0.346E-01 -.827E-01 0.117E-02 -.416E-02 -.258E-02 -.176E+00 0.184E+01 -.139E+01 0.484E+00 -.175E+01 0.133E+01 0.439E-01 0.100E+00 -.254E-01 -.848E-03 0.497E-03 -.184E-02 -.250E+01 -.135E+01 -.352E+01 0.238E+01 0.145E+01 0.345E+01 -.175E-01 -.224E-01 0.230E-01 -.416E-02 -.710E-02 -.700E-02 0.710E+01 -.218E+01 0.530E+01 -.694E+01 0.221E+01 -.524E+01 0.408E-01 -.550E-01 0.268E-01 -.853E-03 -.166E-02 0.233E-02 -.207E+01 0.144E+01 0.332E+01 0.220E+01 -.143E+01 -.326E+01 -.134E-01 -.322E-01 0.632E-02 -.455E-02 0.671E-02 0.390E-02 ----------------------------------------------------------------------------------------------- 0.324E+00 -.117E+01 0.328E+01 0.400E-14 0.622E-14 0.115E-13 -.390E+00 0.118E+01 -.323E+01 0.711E-01 -.186E-01 -.537E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.51302 12.00752 6.29775 0.104485 -0.094860 -0.146100 14.73508 7.31492 9.87763 0.054311 0.098841 -0.060858 6.45775 5.45480 5.38267 0.010561 0.055050 0.074736 1.41154 3.58924 10.31813 -0.162919 -0.045818 -0.311469 3.98435 1.03823 5.48380 0.091768 0.048327 0.131310 7.82171 2.63614 10.45302 0.007444 -0.175307 -0.104166 3.75583 -0.09092 10.89825 -0.384959 0.305090 -0.110715 10.61462 0.08401 6.90642 -0.118888 0.040071 0.147650 0.02037 8.75934 3.79554 -0.027129 0.107082 -0.048093 2.41629 5.42179 4.50626 -0.187973 -0.033295 0.051176 1.21517 7.76697 3.66985 -0.031830 0.120308 0.096515 7.70189 7.91301 1.93240 -0.093925 0.000455 0.079288 5.26293 1.66491 4.83019 -0.364970 -0.114515 -0.009466 12.35820 11.86880 11.51268 0.065922 -0.088233 -0.108462 1.46780 9.17629 0.66761 -0.100701 0.148357 0.221238 4.46857 8.70079 4.05934 0.027631 -0.022075 -0.000713 3.91372 6.72084 8.69754 0.093294 -0.154151 0.072972 10.28205 8.64563 10.23963 -0.072223 -0.030255 -0.088853 14.38790 3.93626 5.45652 0.035880 -0.076772 0.028806 13.27841 2.92910 8.29774 0.243045 0.100273 0.041943 10.24106 4.40142 6.01103 -0.078707 -0.207998 -0.041474 12.01679 2.71412 3.24170 0.026584 -0.085103 0.254629 0.00484 10.58997 9.63976 0.030534 -0.207266 0.032922 11.61044 5.12762 10.23090 0.076355 0.000897 -0.101742 13.14459 8.59009 6.87721 0.241426 0.076089 -0.112465 7.56451 10.38471 8.51226 0.351051 0.196586 -0.087892 7.35065 7.11982 8.85559 -0.140647 0.071911 -0.055885 13.12993 -0.68742 3.31779 0.199913 -0.024289 0.088209 8.34938 1.71088 3.30774 0.104666 -0.009401 0.066957 ----------------------------------------------------------------------------------- total drift: 0.004711 -0.009716 -0.007290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -23.4725955505 eV energy without entropy= -23.0495896224 energy(sigma->0) = -23.33159357 d Force =-0.1113212E+01[-0.724E+00,-0.150E+01] d Energy =-0.1118411E+01 0.520E-02 d Force = 0.2770057E+02[ 0.240E+02, 0.314E+02] d Ewald = 0.2771098E+02-0.104E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.749E-01 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 101.2193 eigenvalue spectrum of G is500.0997245.0420 56.7185 56.7185 18.0791 18.0791 3.6057 6.3156 6.3156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3547693E-01 (-0.3624729E+01) number of electron 64.0000005 magnetization augmentation part -0.5573739 magnetization free energy = -0.234371276470E+02 energy without entropy= -0.230123315592E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1606396E+01 (-0.4485450E+00) number of electron 63.9999993 magnetization augmentation part -0.6713401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0388 0.0388 free energy = -0.250435239572E+02 energy without entropy= -0.248188179714E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.1441725E+01 (-0.1832851E+00) number of electron 64.0000022 magnetization augmentation part -0.2558448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0444 0.0601 0.0288 free energy = -0.236017993714E+02 energy without entropy= -0.233536052686E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 4) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.5928122E-01 (-0.1006523E+00) number of electron 63.9999995 magnetization augmentation part -0.6186798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1118 0.2768 0.0327 0.0259 free energy = -0.235425181473E+02 energy without entropy= -0.231098471021E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5025997E-01 (-0.4907498E-01) number of electron 64.0000009 magnetization augmentation part -0.8155907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1281 0.4149 0.0442 0.0266 0.0266 free energy = -0.235927781131E+02 energy without entropy= -0.231613808285E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 6) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5968709E-01 (-0.4194294E-01) number of electron 64.0000003 magnetization augmentation part -0.4539703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1637 0.6070 0.1225 0.0360 0.0265 0.0265 free energy = -0.235330910229E+02 energy without entropy= -0.231251491664E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1781832E-01 (-0.1326256E-01) number of electron 64.0000007 magnetization augmentation part -0.5277036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1472 0.6096 0.1296 0.0543 0.0372 0.0264 0.0264 free energy = -0.235152726994E+02 energy without entropy= -0.231138473725E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 8) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1772050E-01 (-0.1590814E-01) number of electron 63.9999996 magnetization augmentation part -0.6006474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1420 0.5961 0.1818 0.1090 0.0366 0.0264 0.0264 0.0176 free energy = -0.235329931949E+02 energy without entropy= -0.230995896062E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 9) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3165707E-01 (-0.1021258E-01) number of electron 64.0000005 magnetization augmentation part -0.5520052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1614 0.4709 0.4709 0.1417 0.1014 0.0365 0.0264 0.0264 0.0171 free energy = -0.235013361298E+02 energy without entropy= -0.230757676329E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 10) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.9802733E-02 (-0.1619959E-02) number of electron 64.0000004 magnetization augmentation part -0.5472333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2087 0.6839 0.6839 0.1839 0.1232 0.0966 0.0365 0.0264 0.0264 0.0171 free energy = -0.235111388625E+02 energy without entropy= -0.230881722049E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 11) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.7554096E-04 (-0.1062104E-02) number of electron 64.0000004 magnetization augmentation part -0.5529315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2352 0.8423 0.8423 0.2245 0.1376 0.1070 0.0919 0.0365 0.0264 0.0264 0.0171 free energy = -0.235112144034E+02 energy without entropy= -0.230856420741E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 12) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.4412901E-03 (-0.8554740E-03) number of electron 64.0000004 magnetization augmentation part -0.5496460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2726 1.0587 1.0587 0.3103 0.1745 0.1214 0.0974 0.0365 0.0264 0.0264 0.0717 0.0171 free energy = -0.235107731134E+02 energy without entropy= -0.230856343250E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5894761E-03 (-0.4099379E-03) number of electron 64.0000004 magnetization augmentation part -0.5591594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3072 1.2453 1.2453 0.4229 0.2303 0.1524 0.1185 0.0956 0.0698 0.0365 0.0264 0.0264 0.0171 free energy = -0.235101836373E+02 energy without entropy= -0.230814790592E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 14) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) :-0.1171497E-03 (-0.2420979E-03) number of electron 64.0000004 magnetization augmentation part -0.5577737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3272 1.5856 1.1481 0.5575 0.2757 0.1674 0.1343 0.1140 0.0955 0.0695 0.0365 0.0264 0.0264 0.0171 free energy = -0.235103007870E+02 energy without entropy= -0.230828742622E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 15) --------------------------------------- eigenvalue-minimisations : 705 total energy-change (2. order) : 0.1669813E-05 (-0.1611342E-03) number of electron 64.0000004 magnetization augmentation part -0.5602445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 1.8715 1.0416 0.6773 0.3175 0.2028 0.1583 0.1203 0.1094 0.0953 0.0365 0.0264 0.0264 0.0695 0.0171 free energy = -0.235102991172E+02 energy without entropy= -0.230816934607E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 16) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.9215308E-04 (-0.9471780E-04) number of electron 64.0000004 magnetization augmentation part -0.5581696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3509 2.0395 0.9498 0.7766 0.4150 0.2502 0.1844 0.1503 0.1205 0.1064 0.0953 0.0365 0.0264 0.0264 0.0695 0.0171 free energy = -0.235102069641E+02 energy without entropy= -0.230833688932E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2140071E-04 (-0.4371606E-04) number of electron 64.0000004 magnetization augmentation part -0.5565155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3679 2.2059 0.9349 0.9349 0.5451 0.2869 0.2051 0.1546 0.1296 0.1151 0.0954 0.1033 0.0695 0.0365 0.0264 0.0264 0.0171 free energy = -0.235102283648E+02 energy without entropy= -0.230834950764E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 18) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) : 0.1300279E-04 (-0.2236159E-04) number of electron 64.0000004 magnetization augmentation part -0.5566450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3830 2.3434 1.0254 1.0254 0.5912 0.3308 0.2420 0.1943 0.1513 0.0365 0.0264 0.0264 0.0171 0.1238 0.0695 0.1107 0.1012 0.0954 free energy = -0.235102153620E+02 energy without entropy= -0.230836005557E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 19) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) : 0.1736224E-05 (-0.7072486E-05) number of electron 64.0000004 magnetization augmentation part -0.5566450 magnetization free energy = -0.235102136258E+02 energy without entropy= -0.230837925416E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8278 2 -74.0667 3 -74.0159 4 -96.2899 5 -95.7437 6 -96.1676 7 -96.0458 8 -96.4895 9 -95.4865 10 -78.9376 11 -40.6716 12 -40.5989 13 -41.0735 14 -40.5028 15 -40.1659 16 -40.5350 17 -40.5682 18 -40.7802 19 -40.9524 20 -40.4986 21 -40.6737 22 -40.7694 23 -40.8658 24 -40.6587 25 -40.5120 26 -40.3123 27 -40.8116 28 -40.5258 29 -40.2896 E-fermi : -4.8160 XC(G=0): -3.3748 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6766 2.00000 2 -16.3079 2.00000 3 -16.2958 2.00000 4 -16.2432 2.00000 5 -12.5854 2.00000 6 -12.1504 2.00000 7 -11.7674 2.00000 8 -11.7156 2.00000 9 -11.6861 2.00000 10 -11.5396 2.00000 11 -7.2610 2.00000 12 -6.9129 2.00000 13 -5.4652 2.00004 14 -5.4062 2.00024 15 -5.3818 2.00047 16 -5.2789 2.00509 17 -5.2249 2.01380 18 -5.1447 2.04213 19 -5.1014 2.06146 20 -5.0571 2.07080 21 -5.0284 2.06089 22 -5.0125 2.04644 23 -4.9813 1.99313 24 -4.9626 1.94187 25 -4.9128 1.72280 26 -4.9015 1.65564 27 -4.8936 1.60544 28 -4.8682 1.42599 29 -4.8600 1.36281 30 -4.8508 1.28992 31 -4.8283 1.10420 32 -4.8181 1.01768 33 -4.8039 0.89799 34 -4.7940 0.81554 35 -4.7839 0.73268 36 -4.7766 0.67351 37 -4.7464 0.44899 38 -4.7285 0.33239 39 -4.7159 0.25953 40 -4.7089 0.22224 41 -4.6946 0.15380 42 -4.6581 0.02552 43 -4.6500 0.00544 44 -4.6143 -0.05199 45 -4.5900 -0.06776 46 -4.5767 -0.07066 47 -4.5448 -0.06652 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6765 2.00000 2 -16.3079 2.00000 3 -16.2958 2.00000 4 -16.2432 2.00000 5 -12.5853 2.00000 6 -12.1504 2.00000 7 -11.7674 2.00000 8 -11.7156 2.00000 9 -11.6861 2.00000 10 -11.5397 2.00000 11 -7.2610 2.00000 12 -6.9129 2.00000 13 -5.4975 2.00002 14 -5.4087 2.00023 15 -5.3537 2.00096 16 -5.2566 2.00786 17 -5.2193 2.01515 18 -5.1088 2.05843 19 -5.0953 2.06377 20 -5.0844 2.06732 21 -5.0663 2.07070 22 -4.9979 2.02601 23 -4.9729 1.97205 24 -4.9392 1.85426 25 -4.9248 1.78696 26 -4.8983 1.63570 27 -4.8938 1.60660 28 -4.8711 1.44737 29 -4.8580 1.34679 30 -4.8468 1.25771 31 -4.8414 1.21351 32 -4.8275 1.09752 33 -4.8095 0.94489 34 -4.7948 0.82224 35 -4.7899 0.78130 36 -4.7742 0.65525 37 -4.7545 0.50616 38 -4.7537 0.50053 39 -4.7257 0.31543 40 -4.7102 0.22904 41 -4.6878 0.12496 42 -4.6678 0.05318 43 -4.6392 -0.01705 44 -4.6243 -0.04050 45 -4.5877 -0.06853 46 -4.5668 -0.07078 47 -4.5509 -0.06821 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6765 2.00000 2 -16.3079 2.00000 3 -16.2958 2.00000 4 -16.2432 2.00000 5 -12.5853 2.00000 6 -12.1504 2.00000 7 -11.7674 2.00000 8 -11.7157 2.00000 9 -11.6861 2.00000 10 -11.5396 2.00000 11 -7.2610 2.00000 12 -6.9128 2.00000 13 -5.4583 2.00005 14 -5.4452 2.00008 15 -5.3809 2.00048 16 -5.2493 2.00900 17 -5.1778 2.02817 18 -5.1363 2.04596 19 -5.1134 2.05644 20 -5.0791 2.06868 21 -5.0434 2.06826 22 -5.0130 2.04705 23 -4.9646 1.94813 24 -4.9556 1.91841 25 -4.9208 1.76627 26 -4.9092 1.70192 27 -4.8898 1.58025 28 -4.8824 1.52943 29 -4.8601 1.36341 30 -4.8421 1.21900 31 -4.8382 1.18717 32 -4.8197 1.03117 33 -4.8150 0.99204 34 -4.7919 0.79811 35 -4.7839 0.73227 36 -4.7542 0.50351 37 -4.7437 0.43046 38 -4.7311 0.34859 39 -4.7170 0.26543 40 -4.6929 0.14623 41 -4.6864 0.11933 42 -4.6769 0.08350 43 -4.6575 0.02390 44 -4.6097 -0.05621 45 -4.5879 -0.06847 46 -4.5781 -0.07051 47 -4.5479 -0.06742 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6764 2.00000 2 -16.3079 2.00000 3 -16.2957 2.00000 4 -16.2432 2.00000 5 -12.5853 2.00000 6 -12.1504 2.00000 7 -11.7674 2.00000 8 -11.7157 2.00000 9 -11.6861 2.00000 10 -11.5397 2.00000 11 -7.2609 2.00000 12 -6.9128 2.00000 13 -5.4834 2.00003 14 -5.4503 2.00007 15 -5.3682 2.00067 16 -5.2241 2.01399 17 -5.1512 2.03921 18 -5.1117 2.05719 19 -5.0994 2.06226 20 -5.0763 2.06928 21 -5.0638 2.07085 22 -5.0223 2.05617 23 -4.9841 1.99942 24 -4.9573 1.92449 25 -4.9228 1.77677 26 -4.9170 1.74579 27 -4.8877 1.56564 28 -4.8719 1.45342 29 -4.8607 1.36802 30 -4.8564 1.33422 31 -4.8417 1.21593 32 -4.8236 1.06474 33 -4.8175 1.01252 34 -4.7965 0.83639 35 -4.7837 0.73115 36 -4.7697 0.62017 37 -4.7551 0.51015 38 -4.7316 0.35181 39 -4.7105 0.23042 40 -4.7074 0.21437 41 -4.6969 0.16413 42 -4.6751 0.07727 43 -4.6514 0.00871 44 -4.6186 -0.04744 45 -4.5878 -0.06848 46 -4.5646 -0.07061 47 -4.5470 -0.06717 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.926 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.723 20.084 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.183 0.007 0.001 0.000 0.000 0.004 -7.345 -0.001 0.007 -10.185 -0.002 -0.000 -0.000 0.001 -0.001 -7.344 0.001 -0.002 -10.184 0.000 0.000 -10.183 0.007 0.001 -13.473 0.010 0.002 0.000 0.000 0.007 -10.185 -0.002 0.010 -13.477 -0.003 -0.000 -0.000 0.001 -0.002 -10.184 0.002 -0.003 -13.475 total augmentation occupancy for first ion, spin component: 1 2.697 -0.325 -0.008 -0.009 0.022 0.000 0.001 -0.004 -0.325 0.046 0.010 0.008 -0.015 0.000 -0.000 0.001 -0.008 0.010 1.028 0.045 0.011 -0.004 -0.001 -0.002 -0.009 0.008 0.045 1.018 -0.016 -0.001 -0.006 0.001 0.022 -0.015 0.011 -0.016 1.025 -0.002 0.001 -0.004 0.000 0.000 -0.004 -0.001 -0.002 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.006 0.001 0.000 0.000 -0.000 -0.004 0.001 -0.002 0.001 -0.004 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -275.43515 -92.05705 -329.87526 -37.04619 -24.50277 -9.56471 Hartree 293.80050 480.73083 277.67525 -27.14134 -19.75226 1.14084 E(xc) -193.05981 -193.00914 -193.22335 0.00912 -0.06831 -0.06084 Local -654.77490 -1021.05286 -567.57210 68.50798 45.75981 15.17039 n-local 173.24129 167.68841 163.17662 -1.81530 -0.96594 -3.12035 augment -34.99254 -33.63613 -32.30804 0.37788 0.29073 0.84608 Kinetic 665.15169 664.93314 661.31586 -3.35347 0.79444 -3.03913 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5996245 -20.9335189 -15.3417218 -0.4613183 1.5557047 1.3722863 in kB -15.2797460 -15.5274118 -11.3797032 -0.3421823 1.1539420 1.0178917 external PRESSURE = -14.0622870 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E+02 -.225E+01 -.978E+00 -.110E+02 0.259E+01 0.114E+01 0.257E+00 -.436E+00 -.252E+00 -.148E-01 -.884E-03 0.711E-02 0.128E+02 0.997E+00 -.104E+02 -.132E+02 -.844E+00 0.106E+02 0.444E+00 0.163E-01 -.196E+00 -.123E-01 -.116E-02 -.855E-02 -.299E+02 -.784E+01 0.369E+01 0.297E+02 0.803E+01 -.390E+01 0.174E+00 -.160E+00 0.268E+00 0.179E-01 0.289E-02 0.594E-02 -.801E+00 0.263E+01 -.121E+02 0.705E+00 -.218E+01 0.130E+02 -.487E-01 -.507E+00 -.121E+01 -.195E-01 0.186E-01 -.758E-02 -.600E+01 0.135E+02 0.108E+01 0.368E+01 -.155E+02 0.159E+01 0.232E+01 0.207E+01 -.250E+01 -.925E-02 -.215E-02 -.277E-02 -.727E+01 -.215E+01 -.987E+01 0.738E+01 0.254E+01 0.100E+02 -.154E+00 -.604E+00 -.260E+00 0.128E-01 0.607E-02 -.102E-01 -.125E+02 0.463E+01 -.937E+01 0.131E+02 -.520E+01 0.959E+01 -.100E+01 0.871E+00 -.323E+00 -.816E-02 -.555E-02 -.404E-02 0.123E+02 0.303E+01 0.165E+01 -.121E+02 -.299E+01 -.199E+01 -.207E+00 0.901E-02 0.470E+00 0.912E-02 0.595E-02 -.507E-02 0.297E+02 -.122E+02 0.118E+02 -.328E+02 0.130E+02 -.113E+02 0.315E+01 -.695E+00 -.538E+00 -.920E-02 -.871E-03 0.809E-02 -.111E+01 0.974E+01 0.126E+02 0.180E+01 -.948E+01 -.126E+02 -.888E+00 -.327E+00 0.498E-01 -.281E-01 0.451E-02 0.750E-02 -.985E+01 0.633E+01 0.635E+01 0.121E+02 -.817E+01 -.649E+01 -.220E+01 0.192E+01 0.227E+00 -.247E-02 -.345E-03 0.154E-02 -.304E+01 -.133E+01 0.227E+01 0.295E+01 0.131E+01 -.218E+01 -.620E-02 0.119E-01 -.882E-02 0.154E-02 -.409E-03 0.151E-02 -.196E+02 -.410E+01 0.995E+01 0.217E+02 0.520E+01 -.111E+02 -.235E+01 -.116E+01 0.112E+01 -.141E-02 -.633E-03 0.907E-03 0.374E+01 -.814E+00 -.298E+01 -.368E+01 0.704E+00 0.288E+01 -.108E-01 0.157E-01 -.331E-01 0.163E-02 0.581E-03 0.161E-02 -.206E+01 -.106E+01 0.107E+01 0.197E+01 0.117E+01 -.933E+00 -.471E-02 0.488E-01 0.102E+00 -.484E-02 -.408E-02 -.564E-03 -.638E+01 -.398E+01 0.275E+01 0.642E+01 0.388E+01 -.274E+01 -.205E-01 0.928E-01 -.416E-02 -.902E-03 -.378E-03 0.115E-02 -.396E+01 -.195E+01 -.378E+01 0.407E+01 0.185E+01 0.380E+01 0.289E-02 -.483E-01 0.527E-01 -.287E-02 -.460E-04 -.519E-03 0.263E+01 0.371E+00 -.297E+01 -.269E+01 -.389E+00 0.290E+01 -.156E-01 0.198E-01 -.129E-01 0.271E-02 -.354E-02 -.156E-02 0.729E+01 0.806E-02 0.156E+01 -.720E+01 -.480E-01 -.157E+01 -.112E-01 -.112E-01 0.332E-03 -.431E-02 0.425E-03 0.138E-02 0.508E+01 -.885E+00 -.178E+01 -.492E+01 0.101E+01 0.183E+01 0.392E-01 -.213E-01 0.381E-01 -.337E-03 0.364E-02 -.419E-02 -.855E+00 -.202E+01 0.107E+01 0.784E+00 0.186E+01 -.114E+01 -.120E-01 -.617E-01 0.153E-01 0.489E-02 0.656E-03 0.107E-02 0.291E+01 -.141E+01 0.397E+01 -.289E+01 0.133E+01 -.373E+01 0.237E-02 -.158E-01 0.279E-01 0.229E-02 0.261E-02 0.320E-02 0.232E+01 -.276E+01 -.418E+01 -.234E+01 0.251E+01 0.417E+01 0.429E-01 0.204E-01 0.135E-01 -.277E-02 -.429E-02 -.952E-03 0.470E+01 0.350E+00 -.301E+01 -.458E+01 -.360E+00 0.288E+01 -.170E-01 -.406E-01 0.766E-02 0.380E-02 0.287E-02 -.143E-02 0.764E+01 0.204E+01 0.727E+00 -.744E+01 -.200E+01 -.693E+00 0.145E-01 0.347E-01 -.736E-01 0.120E-02 -.370E-02 -.125E-02 -.318E+00 0.181E+01 -.129E+01 0.590E+00 -.174E+01 0.126E+01 0.381E-01 0.968E-01 -.212E-01 0.294E-02 -.112E-02 -.387E-02 -.256E+01 -.127E+01 -.351E+01 0.242E+01 0.138E+01 0.344E+01 -.196E-01 -.191E-01 0.226E-01 0.214E-02 -.102E-02 -.191E-02 0.686E+01 -.199E+01 0.534E+01 -.675E+01 0.206E+01 -.527E+01 0.312E-01 -.466E-01 0.292E-01 0.128E-02 0.401E-04 0.138E-02 -.213E+01 0.150E+01 0.342E+01 0.224E+01 -.147E+01 -.336E+01 -.144E-01 -.325E-01 0.637E-02 0.390E-02 0.162E-03 0.272E-02 ----------------------------------------------------------------------------------------------- 0.521E+00 -.107E+01 0.298E+01 -.151E-13 0.178E-14 -.222E-14 -.466E+00 0.104E+01 -.297E+01 -.531E-01 0.188E-01 -.929E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.51458 12.00450 6.36594 0.072416 -0.099586 -0.082939 14.73203 7.35615 9.85931 0.044930 0.168886 -0.100464 6.48056 5.43176 5.37269 0.028911 0.035901 0.071639 1.39468 3.59925 10.28352 -0.164005 -0.046906 -0.309494 3.99384 1.04156 5.47161 -0.014762 -0.006092 0.169876 7.78147 2.60239 10.44094 -0.029274 -0.205118 -0.098260 3.74773 -0.10644 10.86675 -0.358371 0.298078 -0.108910 10.65565 0.09662 6.90720 -0.025722 0.058679 0.124650 0.04354 8.75769 3.79209 0.006672 0.109165 -0.101151 2.40647 5.42380 4.51171 -0.219126 -0.053443 0.056472 1.22243 7.75523 3.66560 0.003882 0.074899 0.087347 7.70140 7.91204 1.93402 -0.091180 -0.001098 0.078127 5.27109 1.66356 4.83989 -0.232786 -0.051910 -0.052950 12.35879 11.83654 11.45788 0.056303 -0.093538 -0.128802 1.48291 9.19664 0.65555 -0.091285 0.154107 0.233717 4.45174 8.71052 4.06180 0.015943 -0.004010 -0.002123 3.93371 6.72504 8.70002 0.112008 -0.148232 0.072302 10.27672 8.65466 10.23424 -0.071320 -0.001371 -0.089689 14.41580 3.94396 5.45700 0.071279 -0.050183 -0.010708 13.23945 2.91513 8.32444 0.198754 0.104058 0.085004 10.23993 4.38505 5.99237 -0.078762 -0.212757 -0.053830 12.01538 2.70712 3.28082 0.026660 -0.099076 0.266783 0.00706 10.58134 9.61624 0.022980 -0.234383 0.000997 11.61999 5.07443 10.19131 0.100480 -0.046827 -0.124191 13.13744 8.63157 6.93718 0.218846 0.075086 -0.040674 7.55750 10.37385 8.52168 0.312626 0.167574 -0.057849 7.33553 7.13478 8.85945 -0.158302 0.093709 -0.055417 13.11152 -0.65531 3.34819 0.144257 0.020351 0.105106 8.35045 1.73545 3.32753 0.097946 -0.005961 0.065433 ----------------------------------------------------------------------------------- total drift: 0.001568 -0.016230 0.003381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -23.5102136258 eV energy without entropy= -23.0837925416 energy(sigma->0) = -23.36807326 d Force = 0.3766655E-01[ 0.561E-01, 0.192E-01] d Energy = 0.3761808E-01 0.485E-04 d Force =-0.2557503E+01[-0.269E+01,-0.242E+01] d Ewald =-0.2556923E+01-0.580E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.680E-01 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 147.7032 eigenvalue spectrum of G is823.7885439.5768 64.4608 49.7578 49.7578 16.2749 16.2749 3.5487 6.7960 6.7960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4230329E-02 (-0.9661407E-01) number of electron 64.0000008 magnetization augmentation part -0.5564343 magnetization free energy = -0.235144456908E+02 energy without entropy= -0.230870654338E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.7651859E-01 (-0.2251887E-01) number of electron 64.0000014 magnetization augmentation part -0.5513990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0230 0.0230 free energy = -0.235909642836E+02 energy without entropy= -0.232189531827E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 3) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) : 0.8673475E-01 (-0.2216868E-01) number of electron 64.0000007 magnetization augmentation part -0.5373370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0385 0.0551 0.0220 free energy = -0.235042295311E+02 energy without entropy= -0.230814280037E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 4) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1537356E-01 (-0.3967358E-02) number of electron 64.0000008 magnetization augmentation part -0.5775322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0984 0.2522 0.0243 0.0186 free energy = -0.235196030882E+02 energy without entropy= -0.230907291724E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.2454576E-02 (-0.3396132E-02) number of electron 64.0000005 magnetization augmentation part -0.6035835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1004 0.3269 0.0333 0.0235 0.0180 free energy = -0.235171485121E+02 energy without entropy= -0.230777544727E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 6) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) : 0.1906106E-03 (-0.2524979E-02) number of electron 64.0000011 magnetization augmentation part -0.5250701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1223 0.4567 0.0911 0.0250 0.0176 0.0210 free energy = -0.235169579016E+02 energy without entropy= -0.231023169467E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3754087E-02 (-0.2938097E-02) number of electron 64.0000005 magnetization augmentation part -0.5218363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1457 0.6352 0.1463 0.0317 0.0242 0.0194 0.0174 free energy = -0.235207119883E+02 energy without entropy= -0.230945406754E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 8) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.6198593E-02 (-0.1483163E-02) number of electron 64.0000008 magnetization augmentation part -0.5587270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1581 0.6307 0.2536 0.1295 0.0317 0.0242 0.0195 0.0174 free energy = -0.235145133955E+02 energy without entropy= -0.230871545481E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1647975E-02 (-0.1826735E-03) number of electron 64.0000008 magnetization augmentation part -0.5560234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1629 0.5491 0.4292 0.1346 0.0974 0.0317 0.0242 0.0195 0.0174 free energy = -0.235161613702E+02 energy without entropy= -0.230888061918E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5595266E-04 (-0.1054249E-03) number of electron 64.0000008 magnetization augmentation part -0.5580002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1815 0.5701 0.5701 0.1914 0.1332 0.0757 0.0317 0.0242 0.0174 0.0195 free energy = -0.235162173228E+02 energy without entropy= -0.230886177259E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3836316E-04 (-0.6212195E-04) number of electron 64.0000008 magnetization augmentation part -0.5555085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2261 0.7633 0.7633 0.3099 0.1372 0.1240 0.0708 0.0317 0.0242 0.0174 0.0195 free energy = -0.235161789597E+02 energy without entropy= -0.230898265940E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1351766E-04 (-0.3552332E-04) number of electron 64.0000008 magnetization augmentation part -0.5572568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2837 1.0718 1.0718 0.3924 0.1807 0.1357 0.1060 0.0699 0.0317 0.0242 0.0174 0.0195 free energy = -0.235161654420E+02 energy without entropy= -0.230886585502E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.6825843E-05 (-0.1841224E-04) number of electron 64.0000008 magnetization augmentation part -0.5560589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3056 1.2319 1.2319 0.4154 0.2496 0.1420 0.1321 0.1021 0.0317 0.0174 0.0195 0.0242 0.0697 free energy = -0.235161586162E+02 energy without entropy= -0.230896338200E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.1360293E-04 (-0.7623472E-05) number of electron 64.0000008 magnetization augmentation part -0.5560882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3197 1.6281 1.0201 0.3976 0.3976 0.1675 0.1537 0.1286 0.0317 0.0174 0.0195 0.0242 0.1000 0.0697 free energy = -0.235161450132E+02 energy without entropy= -0.230890233709E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 15) --------------------------------------- eigenvalue-minimisations : 274 total energy-change (2. order) :-0.2468422E-05 (-0.2108661E-05) number of electron 64.0000008 magnetization augmentation part -0.5560882 magnetization free energy = -0.235161474816E+02 energy without entropy= -0.230891925879E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8288 2 -74.0665 3 -74.0153 4 -96.2912 5 -95.7460 6 -96.1665 7 -96.0469 8 -96.4887 9 -95.4869 10 -78.9387 11 -40.6674 12 -40.5984 13 -41.0819 14 -40.5025 15 -40.1589 16 -40.5334 17 -40.5682 18 -40.7786 19 -40.9519 20 -40.4914 21 -40.6738 22 -40.7714 23 -40.8687 24 -40.6583 25 -40.5152 26 -40.3111 27 -40.8119 28 -40.5253 29 -40.2890 E-fermi : -4.8155 XC(G=0): -3.3748 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6769 2.00000 2 -16.3073 2.00000 3 -16.2951 2.00000 4 -16.2434 2.00000 5 -12.5916 2.00000 6 -12.1487 2.00000 7 -11.7657 2.00000 8 -11.7144 2.00000 9 -11.6853 2.00000 10 -11.5418 2.00000 11 -7.2645 2.00000 12 -6.9118 2.00000 13 -5.4628 2.00005 14 -5.4082 2.00023 15 -5.3814 2.00047 16 -5.2786 2.00508 17 -5.2269 2.01324 18 -5.1459 2.04139 19 -5.1017 2.06118 20 -5.0583 2.07088 21 -5.0274 2.06047 22 -5.0119 2.04629 23 -4.9810 1.99340 24 -4.9620 1.94137 25 -4.9125 1.72341 26 -4.9014 1.65774 27 -4.8933 1.60655 28 -4.8678 1.42635 29 -4.8603 1.36833 30 -4.8504 1.29036 31 -4.8278 1.10366 32 -4.8172 1.01382 33 -4.8035 0.89807 34 -4.7935 0.81505 35 -4.7833 0.73075 36 -4.7756 0.66946 37 -4.7463 0.45094 38 -4.7283 0.33368 39 -4.7156 0.26012 40 -4.7090 0.22487 41 -4.6937 0.15166 42 -4.6578 0.02589 43 -4.6495 0.00538 44 -4.6146 -0.05122 45 -4.5899 -0.06764 46 -4.5750 -0.07076 47 -4.5439 -0.06637 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6768 2.00000 2 -16.3073 2.00000 3 -16.2951 2.00000 4 -16.2434 2.00000 5 -12.5916 2.00000 6 -12.1487 2.00000 7 -11.7657 2.00000 8 -11.7144 2.00000 9 -11.6853 2.00000 10 -11.5418 2.00000 11 -7.2645 2.00000 12 -6.9117 2.00000 13 -5.4957 2.00002 14 -5.4097 2.00022 15 -5.3537 2.00095 16 -5.2560 2.00789 17 -5.2216 2.01448 18 -5.1091 2.05811 19 -5.0957 2.06348 20 -5.0840 2.06729 21 -5.0667 2.07063 22 -4.9983 2.02751 23 -4.9731 1.97387 24 -4.9391 1.85591 25 -4.9239 1.78459 26 -4.8982 1.63761 27 -4.8930 1.60424 28 -4.8708 1.44824 29 -4.8579 1.35011 30 -4.8464 1.25792 31 -4.8399 1.20474 32 -4.8274 1.10050 33 -4.8091 0.94557 34 -4.7948 0.82525 35 -4.7899 0.78490 36 -4.7729 0.64814 37 -4.7541 0.50614 38 -4.7535 0.50178 39 -4.7259 0.31967 40 -4.7096 0.22821 41 -4.6867 0.12244 42 -4.6670 0.05230 43 -4.6397 -0.01519 44 -4.6239 -0.04040 45 -4.5864 -0.06879 46 -4.5664 -0.07078 47 -4.5499 -0.06805 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6768 2.00000 2 -16.3073 2.00000 3 -16.2951 2.00000 4 -16.2434 2.00000 5 -12.5916 2.00000 6 -12.1487 2.00000 7 -11.7657 2.00000 8 -11.7145 2.00000 9 -11.6853 2.00000 10 -11.5418 2.00000 11 -7.2645 2.00000 12 -6.9117 2.00000 13 -5.4566 2.00006 14 -5.4457 2.00008 15 -5.3806 2.00048 16 -5.2509 2.00866 17 -5.1785 2.02772 18 -5.1375 2.04522 19 -5.1148 2.05563 20 -5.0792 2.06855 21 -5.0425 2.06810 22 -5.0117 2.04607 23 -4.9649 1.95029 24 -4.9550 1.91778 25 -4.9206 1.76754 26 -4.9089 1.70257 27 -4.8894 1.58067 28 -4.8818 1.52825 29 -4.8598 1.36488 30 -4.8414 1.21652 31 -4.8381 1.18943 32 -4.8196 1.03485 33 -4.8144 0.99022 34 -4.7909 0.79361 35 -4.7830 0.72891 36 -4.7544 0.50832 37 -4.7436 0.43274 38 -4.7307 0.34868 39 -4.7160 0.26219 40 -4.6930 0.14890 41 -4.6857 0.11841 42 -4.6760 0.08178 43 -4.6572 0.02428 44 -4.6090 -0.05637 45 -4.5884 -0.06815 46 -4.5780 -0.07047 47 -4.5479 -0.06753 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6767 2.00000 2 -16.3073 2.00000 3 -16.2951 2.00000 4 -16.2434 2.00000 5 -12.5915 2.00000 6 -12.1487 2.00000 7 -11.7657 2.00000 8 -11.7144 2.00000 9 -11.6853 2.00000 10 -11.5418 2.00000 11 -7.2644 2.00000 12 -6.9117 2.00000 13 -5.4818 2.00003 14 -5.4512 2.00007 15 -5.3673 2.00067 16 -5.2265 2.01333 17 -5.1516 2.03881 18 -5.1127 2.05657 19 -5.0991 2.06219 20 -5.0771 2.06902 21 -5.0644 2.07080 22 -5.0209 2.05535 23 -4.9841 2.00042 24 -4.9573 1.92586 25 -4.9224 1.77691 26 -4.9165 1.74573 27 -4.8873 1.56608 28 -4.8716 1.45482 29 -4.8592 1.36027 30 -4.8556 1.33181 31 -4.8413 1.21648 32 -4.8237 1.06894 33 -4.8170 1.01221 34 -4.7961 0.83622 35 -4.7824 0.72395 36 -4.7697 0.62302 37 -4.7552 0.51418 38 -4.7314 0.35339 39 -4.7104 0.23218 40 -4.7069 0.21407 41 -4.6954 0.15944 42 -4.6750 0.07831 43 -4.6512 0.00915 44 -4.6193 -0.04613 45 -4.5865 -0.06874 46 -4.5648 -0.07067 47 -4.5468 -0.06724 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.926 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.723 20.084 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.183 0.007 0.001 0.000 0.000 0.004 -7.345 -0.001 0.007 -10.185 -0.002 -0.000 -0.000 0.001 -0.001 -7.344 0.001 -0.002 -10.184 0.000 0.000 -10.183 0.007 0.001 -13.474 0.010 0.002 0.000 0.000 0.007 -10.185 -0.002 0.010 -13.477 -0.003 -0.000 -0.000 0.001 -0.002 -10.184 0.002 -0.003 -13.475 total augmentation occupancy for first ion, spin component: 1 2.696 -0.325 -0.008 -0.009 0.021 0.000 0.001 -0.004 -0.325 0.046 0.010 0.008 -0.015 0.000 -0.000 0.001 -0.008 0.010 1.027 0.044 0.010 -0.004 -0.001 -0.001 -0.009 0.008 0.044 1.018 -0.016 -0.001 -0.006 0.001 0.021 -0.015 0.010 -0.016 1.026 -0.002 0.001 -0.004 0.000 0.000 -0.004 -0.001 -0.002 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.006 0.001 0.000 0.000 -0.000 -0.004 0.001 -0.001 0.001 -0.004 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -275.63717 -91.88421 -329.80371 -37.09863 -24.80610 -9.48474 Hartree 293.62937 480.97933 277.76069 -27.22255 -19.97244 1.11845 E(xc) -193.05752 -193.00391 -193.21953 0.00864 -0.06715 -0.05906 Local -654.37760 -1021.41880 -567.68306 68.59949 46.22358 15.06749 n-local 173.19720 167.61141 163.06221 -1.76584 -0.95107 -3.11047 augment -34.99737 -33.63062 -32.29610 0.36434 0.28773 0.84462 Kinetic 665.18441 664.91847 661.39453 -3.35338 0.82884 -3.03871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.5893844 -20.9590350 -15.3156984 -0.4679391 1.5433928 1.3375843 in kB -15.2721505 -15.5463383 -11.3604004 -0.3470932 1.1448097 0.9921515 external PRESSURE = -14.0596297 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.107E+02 -.227E+01 -.893E+00 -.109E+02 0.260E+01 0.105E+01 0.234E+00 -.442E+00 -.221E+00 0.487E-02 0.179E-02 -.638E-02 0.128E+02 0.104E+01 -.104E+02 -.132E+02 -.879E+00 0.105E+02 0.470E+00 0.702E-02 -.194E+00 -.117E-01 -.102E-02 0.292E-02 -.299E+02 -.788E+01 0.370E+01 0.297E+02 0.807E+01 -.391E+01 0.174E+00 -.162E+00 0.268E+00 0.486E-02 0.236E-02 0.958E-02 -.849E+00 0.272E+01 -.121E+02 0.756E+00 -.229E+01 0.130E+02 -.907E-01 -.462E+00 -.121E+01 0.248E-02 -.379E-02 0.104E-03 -.582E+01 0.136E+02 0.107E+01 0.346E+01 -.156E+02 0.153E+01 0.235E+01 0.206E+01 -.244E+01 -.374E-02 0.172E-02 0.507E-02 -.719E+01 -.216E+01 -.990E+01 0.731E+01 0.255E+01 0.101E+02 -.137E+00 -.595E+00 -.260E+00 0.769E-03 0.314E-03 -.761E-02 -.125E+02 0.456E+01 -.937E+01 0.131E+02 -.511E+01 0.958E+01 -.987E+00 0.837E+00 -.309E+00 0.450E-02 0.449E-02 -.258E-02 0.123E+02 0.305E+01 0.166E+01 -.121E+02 -.299E+01 -.203E+01 -.211E+00 0.341E-03 0.494E+00 -.243E-02 0.900E-03 0.138E-01 0.296E+02 -.122E+02 0.118E+02 -.328E+02 0.131E+02 -.114E+02 0.317E+01 -.719E+00 -.560E+00 -.272E-02 -.111E-02 -.104E-02 -.115E+01 0.975E+01 0.126E+02 0.182E+01 -.946E+01 -.126E+02 -.912E+00 -.348E+00 0.566E-01 0.539E-02 0.322E-02 -.206E-02 -.986E+01 0.631E+01 0.629E+01 0.120E+02 -.815E+01 -.642E+01 -.220E+01 0.191E+01 0.217E+00 -.212E-02 0.543E-03 -.282E-03 -.304E+01 -.133E+01 0.227E+01 0.295E+01 0.131E+01 -.218E+01 -.619E-02 0.119E-01 -.883E-02 0.128E-02 -.667E-03 -.157E-02 -.196E+02 -.408E+01 0.991E+01 0.218E+02 0.519E+01 -.111E+02 -.236E+01 -.116E+01 0.112E+01 -.305E-02 0.989E-03 0.159E-02 0.375E+01 -.808E+00 -.301E+01 -.368E+01 0.700E+00 0.291E+01 -.109E-01 0.157E-01 -.328E-01 -.127E-02 -.114E-02 -.147E-02 -.207E+01 -.108E+01 0.107E+01 0.198E+01 0.118E+01 -.930E+00 -.531E-02 0.485E-01 0.104E+00 -.704E-03 0.696E-03 -.275E-03 -.638E+01 -.397E+01 0.274E+01 0.641E+01 0.388E+01 -.274E+01 -.206E-01 0.930E-01 -.413E-02 0.144E-03 -.126E-02 -.570E-05 -.398E+01 -.195E+01 -.377E+01 0.409E+01 0.185E+01 0.379E+01 0.252E-02 -.484E-01 0.527E-01 0.176E-02 -.498E-03 0.724E-04 0.263E+01 0.377E+00 -.298E+01 -.269E+01 -.399E+00 0.290E+01 -.157E-01 0.192E-01 -.129E-01 -.386E-03 -.332E-03 -.103E-03 0.735E+01 0.646E-01 0.153E+01 -.725E+01 -.972E-01 -.156E+01 -.105E-01 -.103E-01 -.177E-02 -.823E-03 0.321E-03 0.189E-02 0.507E+01 -.913E+00 -.176E+01 -.491E+01 0.103E+01 0.182E+01 0.396E-01 -.211E-01 0.396E-01 -.220E-02 0.836E-03 -.904E-03 -.864E+00 -.202E+01 0.108E+01 0.797E+00 0.187E+01 -.115E+01 -.120E-01 -.615E-01 0.156E-01 -.290E-04 0.140E-02 0.368E-02 0.292E+01 -.141E+01 0.397E+01 -.290E+01 0.132E+01 -.373E+01 0.315E-02 -.155E-01 0.277E-01 0.115E-02 0.170E-02 0.803E-04 0.231E+01 -.278E+01 -.422E+01 -.233E+01 0.252E+01 0.420E+01 0.429E-01 0.197E-01 0.133E-01 -.436E-03 0.130E-02 0.149E-02 0.468E+01 0.317E+00 -.300E+01 -.456E+01 -.329E+00 0.287E+01 -.178E-01 -.408E-01 0.799E-02 -.275E-02 0.111E-02 -.400E-03 0.764E+01 0.207E+01 0.756E+00 -.743E+01 -.202E+01 -.719E+00 0.131E-01 0.350E-01 -.729E-01 -.156E-02 -.908E-03 -.275E-03 -.293E+00 0.182E+01 -.129E+01 0.568E+00 -.175E+01 0.125E+01 0.389E-01 0.977E-01 -.216E-01 0.189E-02 0.726E-03 0.191E-02 -.255E+01 -.127E+01 -.351E+01 0.241E+01 0.138E+01 0.343E+01 -.193E-01 -.193E-01 0.227E-01 0.260E-02 -.119E-02 0.797E-03 0.684E+01 -.198E+01 0.532E+01 -.673E+01 0.205E+01 -.525E+01 0.310E-01 -.459E-01 0.286E-01 0.115E-02 -.179E-02 -.359E-03 -.214E+01 0.150E+01 0.343E+01 0.225E+01 -.148E+01 -.337E+01 -.148E-01 -.326E-01 0.631E-02 -.273E-04 0.771E-03 -.658E-03 ----------------------------------------------------------------------------------------------- 0.468E+00 -.100E+01 0.287E+01 -.107E-13 0.155E-14 -.107E-13 -.458E+00 0.980E+00 -.288E+01 -.315E-02 0.115E-01 0.171E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.50820 12.00252 6.37635 0.061400 -0.103910 -0.070476 14.73707 7.35904 9.86016 0.050611 0.168704 -0.099871 6.48004 5.43092 5.37220 0.029446 0.034801 0.071552 1.38699 3.60438 10.27821 -0.181219 -0.028424 -0.313291 3.99618 1.04402 5.46757 -0.018404 -0.003873 0.168335 7.78329 2.60254 10.44047 -0.023302 -0.201778 -0.099850 3.74758 -0.10989 10.86653 -0.352107 0.283476 -0.104143 10.65462 0.09840 6.91470 -0.027494 0.055987 0.131328 0.04588 8.75661 3.78602 0.028669 0.097670 -0.118332 2.40467 5.42129 4.51283 -0.228113 -0.060404 0.057960 1.22504 7.75279 3.66471 -0.004818 0.080551 0.088817 7.70155 7.91192 1.93382 -0.090940 -0.001461 0.077614 5.27504 1.66458 4.84088 -0.217089 -0.046776 -0.054218 12.35977 11.83528 11.45422 0.054383 -0.093106 -0.129410 1.48302 9.19803 0.65670 -0.093489 0.152651 0.240271 4.45048 8.71122 4.06251 0.015445 -0.001183 -0.002321 3.93350 6.72449 8.70025 0.110385 -0.148203 0.072151 10.27595 8.65197 10.23403 -0.072128 -0.002820 -0.090468 14.42280 3.94796 5.44487 0.081637 -0.042178 -0.028849 13.23565 2.90497 8.33521 0.198530 0.100702 0.099994 10.23838 4.38444 5.99149 -0.079946 -0.212370 -0.053449 12.01963 2.70737 3.28212 0.032086 -0.099278 0.267231 0.00552 10.57681 9.61136 0.022901 -0.238481 -0.005878 11.61625 5.07079 10.19016 0.095951 -0.051933 -0.123635 13.13511 8.64044 6.94248 0.213200 0.078492 -0.035548 7.56037 10.37626 8.51938 0.315856 0.171898 -0.059123 7.33553 7.13538 8.85997 -0.157200 0.092016 -0.054559 13.11038 -0.65159 3.34790 0.140278 0.025158 0.103239 8.35084 1.73593 3.32983 0.095470 -0.005930 0.064926 ----------------------------------------------------------------------------------- total drift: 0.006340 -0.008568 0.007559 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -23.5161474816 eV energy without entropy= -23.0891925879 energy(sigma->0) = -23.37382918 d Force = 0.5954735E-02[ 0.675E-02, 0.516E-02] d Energy = 0.5933856E-02 0.209E-04 d Force =-0.4237879E-01[-0.456E-01,-0.392E-01] d Ewald =-0.4237896E-01 0.171E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.679E-01 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 136.2587 eigenvalue spectrum of G is873.3785 72.7504 41.6644 41.6644 34.9627 9.5015 9.5015 6.6462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1223647E+00 (-0.2022167E+01) number of electron 64.0000011 magnetization augmentation part -0.5450064 magnetization free energy = -0.236385097000E+02 energy without entropy= -0.232172296179E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.3249082E+00 (-0.1277710E+00) number of electron 63.9999998 magnetization augmentation part -0.8830153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0253 0.0253 free energy = -0.239634178631E+02 energy without entropy= -0.235968456604E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3027602E+00 (-0.6124084E-01) number of electron 64.0000012 magnetization augmentation part -0.5386694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0834 0.1456 0.0212 free energy = -0.236606576515E+02 energy without entropy= -0.232655322079E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7095473E-01 (-0.3429230E-01) number of electron 64.0000012 magnetization augmentation part -0.4291215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1171 0.2987 0.0323 0.0205 free energy = -0.237316123767E+02 energy without entropy= -0.233441944364E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 5) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.2898275E-01 (-0.3572871E-01) number of electron 64.0000014 magnetization augmentation part -0.5242417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1231 0.3939 0.0546 0.0204 0.0234 free energy = -0.237026296313E+02 energy without entropy= -0.232947985076E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1813158E-01 (-0.3443515E-01) number of electron 64.0000003 magnetization augmentation part -0.7499111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1445 0.5535 0.0998 0.0305 0.0204 0.0184 free energy = -0.237207612075E+02 energy without entropy= -0.232536430101E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 7) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2796977E-01 (-0.2556714E-01) number of electron 64.0000015 magnetization augmentation part -0.5763582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1325 0.5861 0.1106 0.0346 0.0259 0.0203 0.0175 free energy = -0.236927914392E+02 energy without entropy= -0.232988366983E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 8) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.1388379E-01 (-0.9136525E-02) number of electron 64.0000010 magnetization augmentation part -0.5437178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1378 0.5773 0.1954 0.0987 0.0317 0.0240 0.0203 0.0175 free energy = -0.236789076500E+02 energy without entropy= -0.232583346539E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 9) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.4337419E-02 (-0.2075575E-02) number of electron 64.0000011 magnetization augmentation part -0.5509310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1459 0.4293 0.4293 0.1212 0.0934 0.0318 0.0241 0.0202 0.0175 free energy = -0.236832450687E+02 energy without entropy= -0.232607065414E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5230249E-04 (-0.9932971E-03) number of electron 64.0000011 magnetization augmentation part -0.5548962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1790 0.5813 0.5813 0.1693 0.1041 0.0816 0.0318 0.0240 0.0202 0.0175 free energy = -0.236832973712E+02 energy without entropy= -0.232582213162E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1115416E-03 (-0.8867684E-03) number of electron 64.0000011 magnetization augmentation part -0.5447458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2322 0.8540 0.8540 0.2244 0.1267 0.0974 0.0719 0.0318 0.0240 0.0202 0.0175 free energy = -0.236834089128E+02 energy without entropy= -0.232632851049E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6287229E-03 (-0.5577260E-03) number of electron 64.0000012 magnetization augmentation part -0.5502031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2740 1.0840 1.0840 0.2966 0.1753 0.1150 0.0948 0.0702 0.0318 0.0240 0.0202 0.0175 free energy = -0.236827801899E+02 energy without entropy= -0.232598301191E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 13) --------------------------------------- eigenvalue-minimisations : 697 total energy-change (2. order) : 0.2387843E-03 (-0.2085675E-03) number of electron 64.0000011 magnetization augmentation part -0.5520450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3240 1.5585 1.0981 0.4723 0.2403 0.1505 0.1104 0.0938 0.0699 0.0318 0.0240 0.0175 0.0202 free energy = -0.236825414055E+02 energy without entropy= -0.232589624460E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8091427E-04 (-0.1435005E-03) number of electron 64.0000011 magnetization augmentation part -0.5556798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 1.9544 0.9744 0.5623 0.2643 0.1716 0.1348 0.1104 0.0936 0.0699 0.0318 0.0240 0.0175 0.0202 free energy = -0.236826223198E+02 energy without entropy= -0.232591436952E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2981833E-04 (-0.8422542E-04) number of electron 64.0000011 magnetization augmentation part -0.5582750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3412 2.0663 0.9366 0.6191 0.3035 0.2162 0.1535 0.1165 0.1084 0.0936 0.0699 0.0318 0.0175 0.0202 0.0240 free energy = -0.236826521381E+02 energy without entropy= -0.232573181367E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.3210893E-04 (-0.5270979E-04) number of electron 64.0000011 magnetization augmentation part -0.5584545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3502 2.1459 0.8041 0.8041 0.4421 0.2504 0.1865 0.0318 0.0175 0.0202 0.0240 0.1438 0.0699 0.0935 0.1139 0.1055 free energy = -0.236826200292E+02 energy without entropy= -0.232577370678E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1229334E-04 (-0.2630278E-04) number of electron 64.0000011 magnetization augmentation part -0.5571126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3698 2.2568 0.9340 0.9340 0.5440 0.2725 0.2184 0.0318 0.0175 0.0240 0.0202 0.1529 0.1333 0.0699 0.0936 0.1100 0.1041 free energy = -0.236826323226E+02 energy without entropy= -0.232579155487E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.1027365E-04 (-0.1421872E-04) number of electron 64.0000011 magnetization augmentation part -0.5569803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3891 2.3727 1.0662 1.0662 0.5745 0.3427 0.2622 0.1897 0.0318 0.0175 0.0240 0.0202 0.1506 0.0699 0.1227 0.1103 0.0936 0.1006 free energy = -0.236826220489E+02 energy without entropy= -0.232579870729E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 19) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.3848905E-05 (-0.2700437E-05) number of electron 64.0000011 magnetization augmentation part -0.5569803 magnetization free energy = -0.236826258978E+02 energy without entropy= -0.232580950039E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8318 2 -74.0652 3 -74.0123 4 -96.2911 5 -95.7362 6 -96.1649 7 -96.0489 8 -96.4931 9 -95.4893 10 -78.9393 11 -40.6735 12 -40.6004 13 -41.1123 14 -40.5013 15 -40.1429 16 -40.5286 17 -40.5632 18 -40.7844 19 -40.9580 20 -40.4898 21 -40.6768 22 -40.7784 23 -40.8822 24 -40.6582 25 -40.5293 26 -40.3217 27 -40.8187 28 -40.5212 29 -40.2964 E-fermi : -4.8156 XC(G=0): -3.3715 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6781 2.00000 2 -16.3065 2.00000 3 -16.2944 2.00000 4 -16.2445 2.00000 5 -12.6090 2.00000 6 -12.1554 2.00000 7 -11.7643 2.00000 8 -11.7133 2.00000 9 -11.6835 2.00000 10 -11.5375 2.00000 11 -7.2691 2.00000 12 -6.9163 2.00000 13 -5.4790 2.00003 14 -5.4323 2.00012 15 -5.3908 2.00037 16 -5.2836 2.00458 17 -5.2394 2.01068 18 -5.1506 2.03926 19 -5.1070 2.05900 20 -5.0660 2.07069 21 -5.0253 2.05893 22 -5.0139 2.04852 23 -4.9813 1.99401 24 -4.9599 1.93455 25 -4.9153 1.73908 26 -4.9046 1.67687 27 -4.8949 1.61653 28 -4.8688 1.43316 29 -4.8621 1.38242 30 -4.8512 1.29647 31 -4.8279 1.10436 32 -4.8122 0.97204 33 -4.8046 0.90789 34 -4.7943 0.82163 35 -4.7849 0.74357 36 -4.7753 0.66685 37 -4.7455 0.44566 38 -4.7285 0.33523 39 -4.7163 0.26380 40 -4.7089 0.22448 41 -4.6930 0.14881 42 -4.6561 0.02137 43 -4.6472 0.00013 44 -4.6121 -0.05363 45 -4.5856 -0.06901 46 -4.5681 -0.07087 47 -4.5378 -0.06435 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6779 2.00000 2 -16.3065 2.00000 3 -16.2943 2.00000 4 -16.2445 2.00000 5 -12.6090 2.00000 6 -12.1554 2.00000 7 -11.7643 2.00000 8 -11.7132 2.00000 9 -11.6835 2.00000 10 -11.5375 2.00000 11 -7.2691 2.00000 12 -6.9163 2.00000 13 -5.5105 2.00001 14 -5.4295 2.00013 15 -5.3689 2.00065 16 -5.2612 2.00714 17 -5.2337 2.01179 18 -5.1142 2.05589 19 -5.1054 2.05967 20 -5.0894 2.06567 21 -5.0658 2.07071 22 -4.9999 2.02990 23 -4.9752 1.97908 24 -4.9402 1.86041 25 -4.9229 1.77921 26 -4.8981 1.63726 27 -4.8935 1.60751 28 -4.8713 1.45208 29 -4.8586 1.35518 30 -4.8483 1.27332 31 -4.8366 1.17744 32 -4.8270 1.09677 33 -4.8096 0.94953 34 -4.7950 0.82714 35 -4.7925 0.80657 36 -4.7731 0.64922 37 -4.7541 0.50592 38 -4.7513 0.48601 39 -4.7260 0.32016 40 -4.7084 0.22162 41 -4.6855 0.11738 42 -4.6652 0.04662 43 -4.6383 -0.01781 44 -4.6235 -0.04096 45 -4.5807 -0.07008 46 -4.5604 -0.07017 47 -4.5449 -0.06667 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6779 2.00000 2 -16.3065 2.00000 3 -16.2943 2.00000 4 -16.2445 2.00000 5 -12.6090 2.00000 6 -12.1554 2.00000 7 -11.7642 2.00000 8 -11.7133 2.00000 9 -11.6835 2.00000 10 -11.5375 2.00000 11 -7.2691 2.00000 12 -6.9163 2.00000 13 -5.4753 2.00003 14 -5.4645 2.00004 15 -5.3904 2.00037 16 -5.2612 2.00714 17 -5.1855 2.02519 18 -5.1444 2.04208 19 -5.1226 2.05210 20 -5.0843 2.06721 21 -5.0414 2.06772 22 -5.0122 2.04664 23 -4.9673 1.95733 24 -4.9525 1.90892 25 -4.9249 1.78912 26 -4.9104 1.71099 27 -4.8901 1.58505 28 -4.8831 1.53741 29 -4.8608 1.37263 30 -4.8415 1.21751 31 -4.8391 1.19779 32 -4.8210 1.04591 33 -4.8136 0.98381 34 -4.7908 0.79255 35 -4.7833 0.73097 36 -4.7548 0.51099 37 -4.7425 0.42492 38 -4.7305 0.34713 39 -4.7149 0.25616 40 -4.6914 0.14169 41 -4.6834 0.10922 42 -4.6769 0.08493 43 -4.6563 0.02194 44 -4.6062 -0.05862 45 -4.5838 -0.06944 46 -4.5722 -0.07090 47 -4.5416 -0.06562 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6778 2.00000 2 -16.3065 2.00000 3 -16.2943 2.00000 4 -16.2445 2.00000 5 -12.6090 2.00000 6 -12.1553 2.00000 7 -11.7642 2.00000 8 -11.7133 2.00000 9 -11.6835 2.00000 10 -11.5376 2.00000 11 -7.2690 2.00000 12 -6.9163 2.00000 13 -5.4987 2.00002 14 -5.4686 2.00004 15 -5.3787 2.00050 16 -5.2396 2.01064 17 -5.1597 2.03532 18 -5.1202 2.05319 19 -5.1051 2.05981 20 -5.0830 2.06760 21 -5.0656 2.07072 22 -5.0227 2.05689 23 -4.9842 2.00058 24 -4.9610 1.93812 25 -4.9217 1.77281 26 -4.9178 1.75236 27 -4.8865 1.56035 28 -4.8723 1.45958 29 -4.8591 1.35906 30 -4.8551 1.32762 31 -4.8415 1.21751 32 -4.8225 1.05876 33 -4.8186 1.02616 34 -4.7967 0.84095 35 -4.7815 0.71637 36 -4.7708 0.63163 37 -4.7549 0.51210 38 -4.7315 0.35342 39 -4.7071 0.21510 40 -4.7041 0.19996 41 -4.6917 0.14327 42 -4.6773 0.08651 43 -4.6512 0.00918 44 -4.6175 -0.04818 45 -4.5804 -0.07013 46 -4.5592 -0.07000 47 -4.5435 -0.06624 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.926 16.724 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.724 20.085 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.344 0.004 0.001 -10.184 0.007 0.001 0.000 0.000 0.004 -7.345 -0.001 0.007 -10.186 -0.002 -0.000 -0.000 0.001 -0.001 -7.344 0.001 -0.002 -10.184 0.000 0.000 -10.184 0.007 0.001 -13.475 0.010 0.001 0.000 0.000 0.007 -10.186 -0.002 0.010 -13.478 -0.003 -0.000 -0.000 0.001 -0.002 -10.184 0.001 -0.003 -13.476 total augmentation occupancy for first ion, spin component: 1 2.694 -0.324 -0.006 -0.011 0.022 -0.000 0.001 -0.004 -0.324 0.046 0.009 0.008 -0.015 0.000 -0.000 0.001 -0.006 0.009 1.027 0.045 0.009 -0.004 -0.001 -0.002 -0.011 0.008 0.045 1.018 -0.016 -0.001 -0.006 0.001 0.022 -0.015 0.009 -0.016 1.026 -0.002 0.001 -0.004 -0.000 0.000 -0.004 -0.001 -0.002 0.000 -0.000 0.000 0.001 -0.000 -0.001 -0.006 0.001 -0.000 0.000 -0.000 -0.004 0.001 -0.002 0.001 -0.004 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -277.78124 -86.27387 -328.86253 -36.60263 -26.27531 -10.63007 Hartree 291.99910 486.08418 278.38863 -26.79587 -21.02651 0.11523 E(xc) -193.07263 -193.01193 -193.23686 0.01149 -0.06498 -0.05567 Local -650.54043 -1032.22777 -569.32902 67.81410 48.69704 17.11491 n-local 173.16521 167.67212 163.14616 -1.79191 -1.03161 -3.16658 augment -34.98789 -33.64795 -32.32099 0.36981 0.30081 0.85389 Kinetic 665.03329 664.74972 661.33241 -3.51308 0.92051 -2.93441 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.7153032 -21.1861996 -15.4129120 -0.5080899 1.5199496 1.2973048 in kB -15.3655506 -15.7148374 -11.4325084 -0.3768751 1.1274207 0.9622742 external PRESSURE = -14.1709654 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.105E+02 -.230E+01 -.460E+00 -.107E+02 0.265E+01 0.581E+00 0.252E+00 -.458E+00 -.183E+00 0.301E-02 -.198E-03 0.987E-03 0.128E+02 0.154E+01 -.109E+02 -.133E+02 -.140E+01 0.111E+02 0.459E+00 0.629E-01 -.249E+00 0.268E-02 -.244E-02 -.479E-02 -.294E+02 -.792E+01 0.403E+01 0.292E+02 0.812E+01 -.423E+01 0.209E+00 -.173E+00 0.271E+00 -.905E-02 -.102E-04 0.312E-02 -.822E+00 0.244E+01 -.126E+02 0.767E+00 -.197E+01 0.136E+02 -.145E+00 -.516E+00 -.124E+01 0.117E-03 0.414E-02 -.673E-02 -.600E+01 0.134E+02 0.116E+01 0.371E+01 -.155E+02 0.151E+01 0.220E+01 0.198E+01 -.246E+01 -.767E-03 0.108E-01 0.218E-02 -.718E+01 -.220E+01 -.102E+02 0.729E+01 0.263E+01 0.104E+02 -.126E+00 -.649E+00 -.305E+00 -.149E-02 -.123E-02 -.675E-02 -.128E+02 0.443E+01 -.100E+02 0.136E+02 -.496E+01 0.102E+02 -.110E+01 0.802E+00 -.287E+00 -.634E-02 0.204E-02 -.609E-02 0.127E+02 0.301E+01 0.179E+01 -.125E+02 -.295E+01 -.218E+01 -.176E+00 -.110E-01 0.550E+00 0.383E-02 0.106E-02 -.407E-02 0.296E+02 -.124E+02 0.122E+02 -.327E+02 0.132E+02 -.118E+02 0.319E+01 -.673E+00 -.605E+00 -.409E-02 -.741E-02 0.111E-02 -.153E+01 0.993E+01 0.129E+02 0.228E+01 -.963E+01 -.129E+02 -.989E+00 -.361E+00 0.781E-01 -.149E-01 -.609E-02 0.111E-01 -.988E+01 0.638E+01 0.623E+01 0.121E+02 -.824E+01 -.635E+01 -.219E+01 0.193E+01 0.199E+00 0.128E-02 -.611E-02 0.305E-02 -.304E+01 -.133E+01 0.230E+01 0.295E+01 0.131E+01 -.221E+01 -.620E-02 0.121E-01 -.839E-02 0.139E-02 -.437E-03 0.488E-03 -.196E+02 -.417E+01 0.103E+02 0.218E+02 0.532E+01 -.116E+02 -.237E+01 -.117E+01 0.117E+01 -.565E-02 0.106E-02 0.301E-02 0.384E+01 -.868E+00 -.331E+01 -.378E+01 0.756E+00 0.319E+01 -.121E-01 0.160E-01 -.355E-01 0.175E-03 -.641E-03 0.310E-02 -.207E+01 -.998E+00 0.102E+01 0.199E+01 0.111E+01 -.872E+00 -.489E-02 0.501E-01 0.106E+00 -.133E-02 -.147E-02 0.535E-03 -.644E+01 -.385E+01 0.277E+01 0.648E+01 0.377E+01 -.277E+01 -.210E-01 0.930E-01 -.384E-02 -.176E-02 -.374E-02 0.184E-02 -.407E+01 -.192E+01 -.379E+01 0.418E+01 0.183E+01 0.381E+01 0.237E-02 -.493E-01 0.520E-01 -.167E-02 -.111E-02 -.281E-02 0.264E+01 0.500E+00 -.304E+01 -.270E+01 -.506E+00 0.296E+01 -.159E-01 0.203E-01 -.132E-01 0.338E-03 -.120E-02 0.327E-03 0.747E+01 0.145E+00 0.157E+01 -.736E+01 -.164E+00 -.160E+01 -.851E-02 -.980E-02 -.277E-03 0.189E-02 0.258E-02 -.126E-02 0.518E+01 -.975E+00 -.173E+01 -.501E+01 0.110E+01 0.181E+01 0.430E-01 -.191E-01 0.416E-01 0.448E-03 0.188E-02 -.209E-02 -.883E+00 -.208E+01 0.110E+01 0.813E+00 0.192E+01 -.117E+01 -.113E-01 -.632E-01 0.154E-01 0.204E-02 0.155E-02 -.107E-03 0.292E+01 -.143E+01 0.409E+01 -.290E+01 0.134E+01 -.385E+01 0.202E-02 -.171E-01 0.286E-01 0.253E-02 0.711E-03 0.101E-02 0.232E+01 -.279E+01 -.438E+01 -.234E+01 0.252E+01 0.435E+01 0.458E-01 0.176E-01 0.145E-01 0.631E-03 -.869E-03 0.172E-02 0.478E+01 0.258E+00 -.307E+01 -.465E+01 -.286E+00 0.293E+01 -.155E-01 -.421E-01 0.730E-02 0.117E-02 0.239E-02 -.585E-03 0.772E+01 0.217E+01 0.900E+00 -.752E+01 -.212E+01 -.837E+00 0.890E-02 0.355E-01 -.686E-01 -.863E-03 -.325E-02 -.239E-02 -.195E+00 0.187E+01 -.129E+01 0.479E+00 -.179E+01 0.126E+01 0.410E-01 0.984E-01 -.215E-01 -.926E-04 -.149E-02 -.810E-03 -.256E+01 -.122E+01 -.354E+01 0.242E+01 0.134E+01 0.346E+01 -.196E-01 -.172E-01 0.220E-01 0.509E-03 0.654E-03 -.142E-02 0.685E+01 -.200E+01 0.540E+01 -.675E+01 0.208E+01 -.531E+01 0.300E-01 -.445E-01 0.288E-01 -.380E-03 -.532E-03 -.115E-02 -.208E+01 0.153E+01 0.349E+01 0.219E+01 -.150E+01 -.344E+01 -.149E-01 -.325E-01 0.626E-02 0.132E-02 0.415E-03 0.164E-02 ----------------------------------------------------------------------------------------------- 0.771E+00 -.813E+00 0.290E+01 -.888E-14 0.155E-13 -.266E-14 -.743E+00 0.811E+00 -.289E+01 -.251E-01 -.900E-02 -.582E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.51966 11.98315 6.41068 0.064140 -0.110307 -0.060501 14.74534 7.38041 9.84967 0.043710 0.197516 -0.118639 6.49608 5.42369 5.37578 0.045512 0.029798 0.072449 1.36600 3.61327 10.23202 -0.200532 -0.044476 -0.316544 3.99348 1.04159 5.48309 -0.089506 -0.045179 0.210907 7.76884 2.56737 10.42383 -0.020484 -0.220979 -0.114906 3.68760 -0.09969 10.83652 -0.394969 0.272202 -0.100289 10.67442 0.10925 6.93727 -0.013744 0.051133 0.148427 0.05350 8.76807 3.78388 0.043011 0.110409 -0.145474 2.37835 5.41927 4.51938 -0.254241 -0.069234 0.065572 1.22633 7.75790 3.67315 0.011209 0.066738 0.085658 7.69188 7.91157 1.94272 -0.093405 -0.001538 0.081069 5.25615 1.65925 4.83758 -0.146510 -0.013637 -0.094123 12.37764 11.79676 11.38951 0.046955 -0.095645 -0.153154 1.48563 9.22715 0.66773 -0.087056 0.163230 0.253956 4.44569 8.71531 4.06280 0.014933 0.006418 -0.004443 3.94216 6.70570 8.71037 0.115146 -0.145768 0.070757 10.26160 8.65502 10.22245 -0.075442 0.013345 -0.094799 14.43937 3.94395 5.45735 0.105906 -0.025311 -0.032234 13.23885 2.90085 8.33538 0.211048 0.112421 0.119667 10.23028 4.35775 5.97860 -0.079544 -0.219525 -0.061211 12.01689 2.69498 3.32189 0.024303 -0.108815 0.272180 0.02019 10.56019 9.59342 0.028642 -0.248070 -0.014170 11.63392 5.05272 10.16785 0.108648 -0.066948 -0.129817 13.13880 8.69291 6.97587 0.201628 0.084854 -0.007315 7.58526 10.38342 8.52058 0.324865 0.174989 -0.054627 7.32283 7.15696 8.85549 -0.161028 0.097515 -0.055008 13.11994 -0.63751 3.36856 0.131832 0.035912 0.112420 8.36270 1.74766 3.34354 0.094972 -0.001052 0.064189 ----------------------------------------------------------------------------------- total drift: 0.003378 -0.010693 0.001749 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -23.6826258978 eV energy without entropy= -23.2580950039 energy(sigma->0) = -23.54111560 d Force = 0.1663400E+00[ 0.173E+00, 0.160E+00] d Energy = 0.1664784E+00-0.138E-03 d Force =-0.4407490E+01[-0.450E+01,-0.431E+01] d Ewald =-0.4407447E+01-0.427E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.751E-01 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 133.0757 eigenvalue spectrum of G is919.9068 97.4159 39.2304 39.2304 44.5920 31.8594 9.5003 9.5003 6.4461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1870534E+01 (-0.3217039E+02) number of electron 64.0000035 magnetization augmentation part -0.5373440 magnetization free energy = -0.218120880221E+02 energy without entropy= -0.214006341034E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.9236214E+01 (-0.3700338E+01) number of electron 64.0000022 magnetization augmentation part -0.5970124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1384 0.1384 free energy = -0.310483019044E+02 energy without entropy= -0.309897027261E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.4503507E+01 (-0.1130196E+01) number of electron 64.0000000 magnetization augmentation part 0.2156446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1191 0.1632 0.0750 free energy = -0.265447948821E+02 energy without entropy= -0.263996731894E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 4) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) : 0.3078830E+01 (-0.3808484E+00) number of electron 64.0000054 magnetization augmentation part -0.6603752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1245 0.2476 0.0629 0.0629 free energy = -0.234659650542E+02 energy without entropy= -0.232765634249E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 5) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.7932135E+00 (-0.5206282E+00) number of electron 63.9999990 magnetization augmentation part -1.1373937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1763 0.5164 0.0825 0.0825 0.0238 free energy = -0.242591785226E+02 energy without entropy= -0.240800339913E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2950261E+00 (-0.4289171E+00) number of electron 64.0000029 magnetization augmentation part -0.0090444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1635 0.5548 0.1241 0.0617 0.0503 0.0266 free energy = -0.239641523736E+02 energy without entropy= -0.238320776498E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 7) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) : 0.3222870E+00 (-0.2256400E+00) number of electron 64.0000013 magnetization augmentation part -0.4705384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1528 0.5461 0.1837 0.0636 0.0636 0.0329 0.0268 free energy = -0.236418653852E+02 energy without entropy= -0.234317548574E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 8) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5950358E+00 (-0.1132036E+00) number of electron 64.0000032 magnetization augmentation part -0.3724519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1540 0.5091 0.2439 0.1390 0.0650 0.0650 0.0280 0.0280 free energy = -0.230468295783E+02 energy without entropy= -0.226374328778E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3037527E-01 (-0.6476713E-01) number of electron 64.0000035 magnetization augmentation part -0.3378603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1589 0.4271 0.4271 0.1439 0.0970 0.0599 0.0599 0.0281 0.0281 free energy = -0.230772048497E+02 energy without entropy= -0.227464751446E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4700294E-01 (-0.2769478E-01) number of electron 64.0000027 magnetization augmentation part -0.4745390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1917 0.5796 0.5796 0.1856 0.1270 0.0768 0.0603 0.0603 0.0281 0.0281 free energy = -0.230302019068E+02 energy without entropy= -0.226237187334E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1282565E-01 (-0.2315950E-01) number of electron 64.0000028 magnetization augmentation part -0.5963126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2340 0.7920 0.7920 0.2291 0.1613 0.1177 0.0709 0.0603 0.0603 0.0281 0.0281 free energy = -0.230173762559E+02 energy without entropy= -0.225613967551E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5262650E-02 (-0.1722052E-01) number of electron 64.0000025 magnetization augmentation part -0.6722007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2644 0.9765 0.9765 0.2289 0.2289 0.1340 0.1181 0.0672 0.0609 0.0609 0.0281 0.0281 free energy = -0.230226389055E+02 energy without entropy= -0.225473692322E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4167902E-02 (-0.1285740E-01) number of electron 64.0000027 magnetization augmentation part -0.6696510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2902 1.1189 1.1189 0.3023 0.3023 0.1703 0.1119 0.1119 0.0679 0.0607 0.0607 0.0281 0.0281 free energy = -0.230184710038E+02 energy without entropy= -0.225462430353E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1312707E-01 (-0.8352555E-02) number of electron 64.0000029 magnetization augmentation part -0.6040272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3151 1.2758 1.2758 0.3784 0.3784 0.1647 0.1647 0.1065 0.1065 0.0676 0.0607 0.0607 0.0281 0.0281 free energy = -0.230053439335E+02 energy without entropy= -0.225455249732E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1910418E-02 (-0.5224752E-02) number of electron 64.0000031 magnetization augmentation part -0.5253245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3220 1.3428 1.3428 0.4028 0.4028 0.2362 0.1752 0.1506 0.1048 0.1048 0.0676 0.0607 0.0607 0.0281 0.0281 free energy = -0.230072543520E+02 energy without entropy= -0.225785321243E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1242081E-03 (-0.2248820E-02) number of electron 64.0000031 magnetization augmentation part -0.5285147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3392 1.4332 1.4332 0.4832 0.4832 0.3488 0.1671 0.1671 0.0281 0.0281 0.0607 0.0607 0.0676 0.1187 0.1044 0.1044 free energy = -0.230071301439E+02 energy without entropy= -0.225703077534E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.8832625E-03 (-0.1854712E-02) number of electron 64.0000030 magnetization augmentation part -0.5567934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3511 1.6459 1.3968 0.5023 0.5023 0.4393 0.2363 0.1652 0.1652 0.0281 0.0281 0.0607 0.0607 0.0676 0.1085 0.1055 0.1055 free energy = -0.230062468813E+02 energy without entropy= -0.225607255881E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1101792E-02 (-0.8886477E-03) number of electron 64.0000030 magnetization augmentation part -0.5570203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3547 1.8372 1.3187 0.6346 0.4623 0.4623 0.2895 0.1695 0.1695 0.0281 0.0281 0.0607 0.0607 0.0676 0.1271 0.1083 0.1031 0.1031 free energy = -0.230073486729E+02 energy without entropy= -0.225582495556E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 19) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) : 0.9823726E-03 (-0.5811515E-03) number of electron 64.0000030 magnetization augmentation part -0.5465348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3785 2.0854 1.2363 0.7384 0.7384 0.3853 0.3853 0.2367 0.1680 0.1599 0.0281 0.0281 0.0607 0.0607 0.0676 0.1241 0.1046 0.1046 0.1001 free energy = -0.230063663003E+02 energy without entropy= -0.225624782990E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3346339E-03 (-0.2771313E-03) number of electron 64.0000030 magnetization augmentation part -0.5578590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3888 2.2678 1.1726 0.8503 0.8503 0.4078 0.4078 0.2606 0.1858 0.1563 0.1563 0.0281 0.0281 0.0607 0.0607 0.0676 0.1184 0.1042 0.1042 0.1003 free energy = -0.230067009343E+02 energy without entropy= -0.225597812163E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 21) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.5833695E-04 (-0.2299467E-03) number of electron 64.0000029 magnetization augmentation part -0.5637105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3890 2.3662 1.0887 1.0887 0.7801 0.4285 0.4285 0.2787 0.2089 0.1623 0.1623 0.0281 0.0281 0.0607 0.0607 0.0676 0.1218 0.1131 0.1039 0.1039 0.0982 free energy = -0.230067592712E+02 energy without entropy= -0.225603688971E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 22) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1232268E-03 (-0.1338445E-03) number of electron 64.0000030 magnetization augmentation part -0.5704244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4050 2.4335 1.1657 1.1657 0.8338 0.5087 0.5087 0.3100 0.2769 0.1958 0.1632 0.1632 0.0281 0.0281 0.0607 0.0607 0.0676 0.1237 0.1053 0.1053 0.1020 0.0975 free energy = -0.230066360445E+02 energy without entropy= -0.225576760047E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 23) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4607883E-04 (-0.4437746E-04) number of electron 64.0000030 magnetization augmentation part -0.5668887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4166 2.5338 1.3071 1.3071 0.8014 0.5784 0.5396 0.3528 0.2735 0.2050 0.1648 0.1648 0.1584 0.0281 0.0281 0.0607 0.0607 0.0676 0.1240 0.1048 0.1048 0.1034 0.0975 free energy = -0.230066821233E+02 energy without entropy= -0.225583811046E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 24) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) : 0.8799366E-04 (-0.2631239E-04) number of electron 64.0000030 magnetization augmentation part -0.5603943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4352 2.6763 1.4147 1.4147 0.8079 0.8079 0.4365 0.4365 0.2871 0.2871 0.1975 0.1638 0.1638 0.0281 0.0281 0.0607 0.0607 0.0676 0.1372 0.1233 0.1049 0.1049 0.1026 0.0972 free energy = -0.230065941296E+02 energy without entropy= -0.225598744920E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 25) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1473256E-04 (-0.7529943E-04) number of electron 64.0000030 magnetization augmentation part -0.5492304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4392 2.7904 1.6601 1.2932 0.8431 0.8431 0.4664 0.4664 0.2913 0.2913 0.2039 0.1665 0.1633 0.1633 0.0281 0.0281 0.0607 0.0607 0.0676 0.1223 0.1223 0.1050 0.1050 0.1023 0.0972 free energy = -0.230066088622E+02 energy without entropy= -0.225635752583E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 26) --------------------------------------- eigenvalue-minimisations : 476 total energy-change (2. order) :-0.6319127E-04 (-0.1223448E-04) number of electron 64.0000030 magnetization augmentation part -0.5481645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4502 2.8821 1.8199 1.2831 0.9064 0.9064 0.5136 0.5136 0.2874 0.2874 0.2773 0.1863 0.1797 0.1552 0.1552 0.0281 0.0281 0.0607 0.0607 0.0676 0.1233 0.1233 0.1049 0.1049 0.1027 0.0972 free energy = -0.230066720535E+02 energy without entropy= -0.225642693997E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 27) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) : 0.3428007E-04 (-0.2699022E-05) number of electron 64.0000030 magnetization augmentation part -0.5508281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4601 2.9134 1.8586 1.4270 0.9243 0.9243 0.5517 0.5517 0.3353 0.3353 0.3170 0.2588 0.1988 0.0281 0.0281 0.1628 0.1628 0.0607 0.0607 0.1466 0.0676 0.1229 0.1158 0.1049 0.1049 0.1025 0.0972 free energy = -0.230066377734E+02 energy without entropy= -0.225635756055E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 28) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) : 0.5495845E-04 (-0.6861359E-05) number of electron 64.0000030 magnetization augmentation part -0.5542750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4703 2.9685 1.8807 1.6230 0.8664 0.8664 0.6366 0.6366 0.4473 0.3458 0.3458 0.2772 0.2382 0.1986 0.0281 0.0281 0.1625 0.1625 0.0607 0.0607 0.1488 0.0676 0.1228 0.1164 0.1049 0.1049 0.1025 0.0972 free energy = -0.230065828149E+02 energy without entropy= -0.225621074944E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 29) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.1948021E-04 (-0.3015029E-05) number of electron 64.0000030 magnetization augmentation part -0.5562867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4820 3.0978 2.0514 1.5565 0.9162 0.9162 0.7430 0.7430 0.4801 0.3372 0.3372 0.3189 0.2511 0.2020 0.0281 0.0281 0.1796 0.1629 0.1629 0.0607 0.0607 0.0676 0.1473 0.1227 0.1165 0.1049 0.1049 0.1025 0.0972 free energy = -0.230066022951E+02 energy without entropy= -0.225612513602E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 30) --------------------------------------- eigenvalue-minimisations : 275 total energy-change (2. order) :-0.1037389E-04 (-0.3829224E-06) number of electron 64.0000030 magnetization augmentation part -0.5564597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4848 3.2098 2.1127 1.4982 0.9960 0.9960 0.7476 0.7476 0.4466 0.3654 0.3433 0.3433 0.2606 0.2606 0.0281 0.0281 0.1966 0.0607 0.0607 0.1628 0.1628 0.1674 0.0676 0.1486 0.1227 0.1165 0.1049 0.1049 0.1025 0.0972 free energy = -0.230066126690E+02 energy without entropy= -0.225612117830E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 31) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.9437281E-07 ( 0.1421055E-06) number of electron 64.0000030 magnetization augmentation part -0.5564597 magnetization free energy = -0.230066125747E+02 energy without entropy= -0.225612435286E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8280 2 -74.0504 3 -74.0075 4 -96.2885 5 -95.7441 6 -96.1606 7 -96.0432 8 -96.4755 9 -95.5170 10 -78.9279 11 -40.6539 12 -40.5683 13 -41.1515 14 -40.5046 15 -40.1739 16 -40.4991 17 -40.5793 18 -40.7430 19 -40.8838 20 -40.4942 21 -40.6533 22 -40.7580 23 -40.8524 24 -40.6533 25 -40.4985 26 -40.2634 27 -40.7716 28 -40.4865 29 -40.2335 E-fermi : -4.8026 XC(G=0): -3.3843 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6656 2.00000 2 -16.2918 2.00000 3 -16.2837 2.00000 4 -16.2341 2.00000 5 -12.6478 2.00000 6 -12.1852 2.00000 7 -11.7600 2.00000 8 -11.7124 2.00000 9 -11.6837 2.00000 10 -11.5592 2.00000 11 -7.2843 2.00000 12 -6.9107 2.00000 13 -5.4116 2.00014 14 -5.3502 2.00075 15 -5.3372 2.00104 16 -5.2508 2.00681 17 -5.2126 2.01358 18 -5.1308 2.04240 19 -5.0753 2.06604 20 -5.0315 2.06869 21 -5.0189 2.06330 22 -4.9948 2.04114 23 -4.9611 1.97622 24 -4.9538 1.95583 25 -4.8942 1.69183 26 -4.8919 1.67829 27 -4.8665 1.51091 28 -4.8554 1.42947 29 -4.8490 1.38086 30 -4.8369 1.28530 31 -4.8154 1.10766 32 -4.8133 1.09024 33 -4.7885 0.88072 34 -4.7747 0.76618 35 -4.7660 0.69558 36 -4.7583 0.63457 37 -4.7442 0.52812 38 -4.7168 0.34214 39 -4.7026 0.25962 40 -4.6969 0.22930 41 -4.6813 0.15395 42 -4.6452 0.02664 43 -4.6416 0.01723 44 -4.6293 -0.01036 45 -4.5910 -0.06035 46 -4.5701 -0.06963 47 -4.5527 -0.07073 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6655 2.00000 2 -16.2918 2.00000 3 -16.2836 2.00000 4 -16.2341 2.00000 5 -12.6478 2.00000 6 -12.1852 2.00000 7 -11.7600 2.00000 8 -11.7124 2.00000 9 -11.6838 2.00000 10 -11.5593 2.00000 11 -7.2842 2.00000 12 -6.9107 2.00000 13 -5.4461 2.00005 14 -5.3561 2.00065 15 -5.3065 2.00213 16 -5.2326 2.00957 17 -5.2088 2.01445 18 -5.0880 2.06151 19 -5.0655 2.06873 20 -5.0545 2.07056 21 -5.0512 2.07082 22 -4.9789 2.01597 23 -4.9555 1.96071 24 -4.9287 1.86640 25 -4.9153 1.80586 26 -4.8863 1.64373 27 -4.8774 1.58617 28 -4.8571 1.44234 29 -4.8424 1.32946 30 -4.8347 1.26769 31 -4.8275 1.20850 32 -4.8152 1.10618 33 -4.7981 0.96174 34 -4.7827 0.83249 35 -4.7745 0.76415 36 -4.7498 0.56950 37 -4.7425 0.51577 38 -4.7402 0.49938 39 -4.7214 0.37113 40 -4.7013 0.25271 41 -4.6692 0.10415 42 -4.6586 0.06655 43 -4.6400 0.01321 44 -4.6114 -0.03994 45 -4.5887 -0.06185 46 -4.5805 -0.06625 47 -4.5626 -0.07072 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6655 2.00000 2 -16.2918 2.00000 3 -16.2836 2.00000 4 -16.2341 2.00000 5 -12.6478 2.00000 6 -12.1852 2.00000 7 -11.7599 2.00000 8 -11.7124 2.00000 9 -11.6838 2.00000 10 -11.5593 2.00000 11 -7.2843 2.00000 12 -6.9106 2.00000 13 -5.4056 2.00017 14 -5.3865 2.00029 15 -5.3359 2.00107 16 -5.2380 2.00867 17 -5.1601 2.02984 18 -5.1213 2.04675 19 -5.0909 2.06036 20 -5.0506 2.07085 21 -5.0262 2.06685 22 -4.9864 2.02910 23 -4.9582 1.96827 24 -4.9434 1.92245 25 -4.9044 1.74991 26 -4.8951 1.69744 27 -4.8757 1.57511 28 -4.8552 1.42843 29 -4.8490 1.38086 30 -4.8329 1.25285 31 -4.8200 1.14631 32 -4.8133 1.08976 33 -4.7861 0.86045 34 -4.7757 0.77449 35 -4.7642 0.68135 36 -4.7499 0.57060 37 -4.7390 0.49015 38 -4.7242 0.38955 39 -4.7015 0.25376 40 -4.6863 0.17689 41 -4.6757 0.13015 42 -4.6596 0.06975 43 -4.6369 0.00584 44 -4.6187 -0.02929 45 -4.5983 -0.05443 46 -4.5823 -0.06541 47 -4.5570 -0.07091 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6654 2.00000 2 -16.2918 2.00000 3 -16.2836 2.00000 4 -16.2341 2.00000 5 -12.6478 2.00000 6 -12.1852 2.00000 7 -11.7599 2.00000 8 -11.7124 2.00000 9 -11.6838 2.00000 10 -11.5593 2.00000 11 -7.2843 2.00000 12 -6.9106 2.00000 13 -5.4285 2.00009 14 -5.4019 2.00019 15 -5.3193 2.00158 16 -5.2140 2.01325 17 -5.1388 2.03877 18 -5.0949 2.05870 19 -5.0715 2.06720 20 -5.0536 2.07064 21 -5.0443 2.07083 22 -4.9950 2.04135 23 -4.9674 1.99184 24 -4.9319 1.87931 25 -4.9146 1.80226 26 -4.8900 1.66696 27 -4.8771 1.58427 28 -4.8583 1.45169 29 -4.8492 1.38213 30 -4.8395 1.30573 31 -4.8263 1.19834 32 -4.8142 1.09731 33 -4.7987 0.96688 34 -4.7806 0.81438 35 -4.7641 0.68072 36 -4.7556 0.61403 37 -4.7499 0.57024 38 -4.7200 0.36244 39 -4.7140 0.32548 40 -4.6984 0.23670 41 -4.6750 0.12700 42 -4.6686 0.10187 43 -4.6407 0.01500 44 -4.6195 -0.02804 45 -4.5920 -0.05960 46 -4.5852 -0.06394 47 -4.5556 -0.07088 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.926 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.723 20.084 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.344 0.004 0.000 -10.184 0.006 0.001 0.000 0.000 0.004 -7.345 -0.001 0.006 -10.186 -0.001 -0.000 -0.000 0.000 -0.001 -7.343 0.001 -0.001 -10.182 0.000 0.000 -10.184 0.006 0.001 -13.475 0.009 0.001 0.000 0.000 0.006 -10.186 -0.001 0.009 -13.477 -0.002 -0.000 -0.000 0.001 -0.001 -10.182 0.001 -0.002 -13.472 total augmentation occupancy for first ion, spin component: 1 2.689 -0.320 -0.009 -0.006 0.016 0.000 0.002 -0.003 -0.320 0.043 0.012 -0.001 -0.007 -0.000 -0.000 0.001 -0.009 0.012 1.014 0.040 0.007 -0.003 -0.001 -0.001 -0.006 -0.001 0.040 1.012 -0.009 -0.000 -0.005 0.000 0.016 -0.007 0.007 -0.009 1.030 -0.001 0.000 -0.003 0.000 -0.000 -0.003 -0.000 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -263.83377 -112.39099 -334.94632 -40.58829 -22.94534 -4.89153 Hartree 303.24868 461.40925 273.95288 -30.57204 -19.70808 4.19565 E(xc) -193.14967 -193.07057 -193.25929 -0.00115 -0.05856 -0.04840 Local -676.45731 -981.66643 -558.22714 74.45646 43.41988 7.13650 n-local 174.06886 167.70348 162.79315 -1.20761 -0.44852 -2.84677 augment -35.15630 -33.60878 -32.18574 0.22272 0.15743 0.76397 Kinetic 666.35327 665.88973 661.33668 -2.58187 0.92995 -3.29341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.4569525 -20.2650305 -15.0664908 -0.2717877 1.3467728 1.0160167 in kB -14.4321705 -15.0315613 -11.1755509 -0.2015982 0.9989671 0.7536291 external PRESSURE = -13.5464276 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.916E+01 -.247E+01 -.139E+01 -.913E+01 0.281E+01 0.121E+01 -.986E-01 -.484E+00 0.317E+00 -.160E-02 0.119E-02 -.335E-02 0.125E+02 0.819E+00 -.921E+01 -.131E+02 -.604E+00 0.926E+01 0.622E+00 -.858E-01 -.984E-01 0.214E-02 0.475E-02 -.445E-02 -.315E+02 -.825E+01 0.266E+01 0.315E+02 0.849E+01 -.282E+01 0.515E-01 -.212E+00 0.216E+00 -.102E-02 -.239E-02 -.127E-02 -.919E+00 0.368E+01 -.106E+02 0.844E+00 -.354E+01 0.114E+02 -.963E-01 -.305E-01 -.111E+01 -.202E-02 -.759E-02 -.161E-02 -.152E+01 0.155E+02 0.106E+01 -.134E+01 -.175E+02 0.229E+00 0.273E+01 0.195E+01 -.123E+01 -.190E-01 -.762E-02 0.142E-02 -.736E+01 -.216E+01 -.884E+01 0.762E+01 0.251E+01 0.887E+01 -.343E+00 -.528E+00 -.742E-01 -.201E-02 -.414E-02 0.466E-03 -.112E+02 0.458E+01 -.728E+01 0.113E+02 -.512E+01 0.758E+01 -.195E+00 0.806E+00 -.427E+00 -.673E-02 0.953E-03 0.120E-03 0.120E+02 0.313E+01 0.163E+01 -.122E+02 -.315E+01 -.182E+01 0.231E+00 0.132E+00 0.229E+00 0.123E-01 -.976E-03 -.332E-03 0.299E+02 -.134E+02 0.101E+02 -.329E+02 0.146E+02 -.966E+01 0.307E+01 -.112E+01 -.600E+00 0.659E-03 0.105E-01 0.728E-02 0.484E+00 0.941E+01 0.111E+02 0.104E+00 -.904E+01 -.110E+02 -.716E+00 -.442E+00 0.377E-01 -.235E-01 -.780E-02 -.396E-02 -.954E+01 0.610E+01 0.670E+01 0.118E+02 -.795E+01 -.690E+01 -.224E+01 0.191E+01 0.292E+00 -.217E-02 0.248E-02 0.442E-03 -.302E+01 -.133E+01 0.204E+01 0.295E+01 0.131E+01 -.197E+01 -.673E-02 0.120E-01 -.977E-02 -.362E-03 0.110E-02 -.736E-03 -.204E+02 -.369E+01 0.741E+01 0.230E+02 0.491E+01 -.829E+01 -.257E+01 -.118E+01 0.859E+00 -.283E-02 -.261E-02 -.350E-03 0.338E+01 -.605E+00 -.237E+01 -.332E+01 0.510E+00 0.235E+01 -.986E-02 0.135E-01 -.231E-01 0.180E-02 0.986E-04 -.765E-03 -.206E+01 -.148E+01 0.813E+00 0.195E+01 0.153E+01 -.705E+00 -.485E-02 0.412E-01 0.982E-01 0.469E-04 0.145E-02 0.105E-02 -.620E+01 -.437E+01 0.249E+01 0.622E+01 0.427E+01 -.248E+01 -.247E-01 0.952E-01 -.589E-02 -.253E-02 0.280E-02 -.746E-03 -.363E+01 -.192E+01 -.363E+01 0.375E+01 0.182E+01 0.365E+01 0.473E-02 -.411E-01 0.539E-01 -.177E-02 0.879E-03 0.111E-02 0.263E+01 0.101E+00 -.277E+01 -.268E+01 -.151E+00 0.271E+01 -.149E-01 0.172E-01 -.112E-01 0.901E-03 0.121E-02 -.825E-03 0.714E+01 0.199E+00 0.126E+01 -.707E+01 -.235E+00 -.138E+01 -.133E-01 -.499E-02 -.166E-01 0.785E-03 -.317E-02 0.689E-03 0.432E+01 -.110E+01 -.190E+01 -.430E+01 0.117E+01 0.197E+01 0.125E-01 -.270E-01 0.323E-01 0.289E-02 -.278E-02 -.261E-02 -.914E+00 -.193E+01 0.102E+01 0.844E+00 0.180E+01 -.108E+01 -.128E-01 -.559E-01 0.129E-01 0.310E-02 -.101E-02 0.259E-03 0.286E+01 -.133E+01 0.365E+01 -.278E+01 0.127E+01 -.341E+01 0.930E-02 -.930E-02 0.265E-01 0.286E-02 -.831E-03 0.170E-02 0.212E+01 -.261E+01 -.457E+01 -.214E+01 0.240E+01 0.445E+01 0.330E-01 0.235E-01 0.862E-03 0.889E-03 0.306E-02 -.447E-02 0.403E+01 0.870E-01 -.283E+01 -.394E+01 -.145E+00 0.269E+01 -.236E-01 -.467E-01 0.646E-02 0.130E-02 -.742E-03 -.715E-03 0.731E+01 0.194E+01 0.921E+00 -.713E+01 -.190E+01 -.862E+00 0.149E-01 0.329E-01 -.700E-01 0.220E-02 0.288E-02 -.140E-02 -.945E+00 0.168E+01 -.988E+00 0.111E+01 -.163E+01 0.999E+00 0.183E-01 0.942E-01 -.113E-01 -.677E-04 0.103E-02 -.303E-04 -.258E+01 -.143E+01 -.329E+01 0.243E+01 0.152E+01 0.322E+01 -.210E-01 -.269E-01 0.258E-01 0.221E-03 0.116E-02 0.123E-02 0.607E+01 -.148E+01 0.499E+01 -.604E+01 0.159E+01 -.495E+01 0.172E-01 -.350E-01 0.301E-01 0.367E-02 0.570E-03 0.325E-02 -.255E+01 0.154E+01 0.333E+01 0.265E+01 -.152E+01 -.327E+01 -.189E-01 -.330E-01 0.673E-02 0.897E-05 -.124E-02 0.338E-04 ----------------------------------------------------------------------------------------------- -.378E+00 -.776E+00 0.146E+01 0.622E-14 0.111E-14 0.755E-14 0.419E+00 0.765E+00 -.144E+01 -.299E-01 -.677E-02 -.858E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40319 12.05586 6.43874 -0.071389 -0.135076 0.126068 14.72388 7.35267 9.88300 0.096713 0.134102 -0.058429 6.44343 5.41556 5.33245 -0.026879 0.025128 0.054424 1.43280 3.60478 10.41103 -0.173986 0.100414 -0.280965 4.05227 1.08320 5.33832 -0.148628 -0.014943 0.061875 7.77590 2.70786 10.49905 -0.078656 -0.183719 -0.046348 4.04262 -0.20934 10.95762 -0.085204 0.271749 -0.132479 10.64342 0.09018 6.83329 0.117519 0.107564 0.035837 0.06289 8.68841 3.77333 0.094063 0.030260 -0.139677 2.50967 5.42522 4.49475 -0.152320 -0.074676 0.056258 1.24273 7.69607 3.61208 -0.030287 0.065998 0.087799 7.74893 7.91119 1.89201 -0.073088 -0.002212 0.058646 5.39212 1.68747 4.89041 0.018657 0.034648 -0.023239 12.28897 11.93707 11.62336 0.049000 -0.081315 -0.043244 1.50721 9.10994 0.57124 -0.116420 0.097175 0.206951 4.43392 8.71325 4.06977 -0.006771 -0.001928 0.003822 3.92954 6.81970 8.65922 0.118431 -0.144148 0.077447 10.32638 8.63916 10.27861 -0.056231 -0.030106 -0.072812 14.42229 3.99635 5.32880 0.054549 -0.043203 -0.128573 13.11531 2.84316 8.42885 0.034920 0.045068 0.102950 10.26930 4.48005 6.01283 -0.080370 -0.187880 -0.042656 12.04887 2.75908 3.17632 0.090348 -0.074621 0.273080 -0.06221 10.63279 9.57797 0.011528 -0.186885 -0.131253 11.52809 5.03441 10.21444 0.062678 -0.104432 -0.135190 13.07940 8.53328 6.94089 0.205543 0.072728 -0.013430 7.43948 10.34501 8.52568 0.184773 0.155145 -0.000425 7.36062 7.04518 8.89183 -0.168064 0.067734 -0.039887 13.02040 -0.63898 3.30771 0.054900 0.070771 0.078614 8.29796 1.73034 3.31335 0.074673 -0.013339 0.064836 ----------------------------------------------------------------------------------- total drift: 0.011515 -0.018249 0.009946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -23.0066125747 eV energy without entropy= -22.5612435286 energy(sigma->0) = -22.85815623 d Force =-0.6757568E+00[-0.494E+00,-0.858E+00] d Energy =-0.6760133E+00 0.257E-03 d Force = 0.1825100E+02[ 0.166E+02, 0.199E+02] d Ewald = 0.1825348E+02-0.248E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.490E-01 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 171.7186 eigenvalue spectrum of G is946.9164416.6755 53.0499 37.2969 26.3859 26.3859 5.8626 14.8417 18.0529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.7481521E+00 (-0.1345939E+02) number of electron 63.9999994 magnetization augmentation part -0.5460409 magnetization free energy = -0.222584605533E+02 energy without entropy= -0.218249811755E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2004399E+01 (-0.8818054E+00) number of electron 63.9999969 magnetization augmentation part -0.2739904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1313 0.1313 free energy = -0.242628596041E+02 energy without entropy= -0.239691694047E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 3) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) : 0.8562378E+00 (-0.3772212E+00) number of electron 63.9999982 magnetization augmentation part -0.5967946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0982 0.1577 0.0387 free energy = -0.234066217859E+02 energy without entropy= -0.231152342583E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 4) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.5582378E+00 (-0.9676189E-01) number of electron 64.0000015 magnetization augmentation part -0.8935182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1485 0.3529 0.0657 0.0268 free energy = -0.228483839454E+02 energy without entropy= -0.224084434135E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4359774E-01 (-0.1897231E+00) number of electron 63.9999978 magnetization augmentation part -0.2746161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1532 0.4308 0.1129 0.0419 0.0270 free energy = -0.228919816876E+02 energy without entropy= -0.225819953781E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.7366043E-01 (-0.1074120E+00) number of electron 63.9999993 magnetization augmentation part -0.3489517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1441 0.4621 0.1388 0.0571 0.0283 0.0344 free energy = -0.228183212559E+02 energy without entropy= -0.224200880723E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5762894E-01 (-0.6082384E-01) number of electron 63.9999986 magnetization augmentation part -0.6378470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1460 0.4768 0.2003 0.1006 0.0419 0.0261 0.0305 free energy = -0.227606923143E+02 energy without entropy= -0.223509325151E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 8) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) : 0.3970998E-01 (-0.3361560E-01) number of electron 63.9999981 magnetization augmentation part -0.4446274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1447 0.4047 0.3370 0.1132 0.0625 0.0376 0.0262 0.0314 free energy = -0.227209823296E+02 energy without entropy= -0.223209485020E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2624706E-01 (-0.3136158E-01) number of electron 63.9999988 magnetization augmentation part -0.3932319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1542 0.4516 0.4516 0.1257 0.0820 0.0399 0.0312 0.0273 0.0243 free energy = -0.227472293935E+02 energy without entropy= -0.223794098473E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 10) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.5063164E-01 (-0.2288800E-01) number of electron 63.9999986 magnetization augmentation part -0.5090859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1792 0.5717 0.5717 0.1633 0.1105 0.0738 0.0407 0.0308 0.0267 0.0237 free energy = -0.226965977523E+02 energy without entropy= -0.222702113304E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.4308042E-02 (-0.7680250E-02) number of electron 63.9999991 magnetization augmentation part -0.5341213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2123 0.7139 0.7139 0.2601 0.1326 0.1095 0.0712 0.0405 0.0308 0.0266 0.0237 free energy = -0.226922897103E+02 energy without entropy= -0.222395474995E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3411522E-02 (-0.4041972E-02) number of electron 63.9999993 magnetization augmentation part -0.5570919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2522 0.9041 0.9041 0.3617 0.1841 0.1217 0.1054 0.0711 0.0405 0.0308 0.0267 0.0237 free energy = -0.226957012322E+02 energy without entropy= -0.222344575398E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2074597E-02 (-0.2421219E-02) number of electron 63.9999995 magnetization augmentation part -0.5741783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3001 1.1641 1.1641 0.4554 0.2469 0.1573 0.1170 0.1033 0.0711 0.0405 0.0308 0.0267 0.0237 free energy = -0.226936266355E+02 energy without entropy= -0.222317859654E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 14) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2353144E-02 (-0.1534787E-02) number of electron 63.9999993 magnetization augmentation part -0.5690647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3204 1.2994 1.2994 0.4651 0.3404 0.2038 0.1457 0.1147 0.1034 0.0710 0.0405 0.0308 0.0267 0.0237 free energy = -0.226912734910E+02 energy without entropy= -0.222340274886E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 15) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1617071E-02 (-0.8023604E-03) number of electron 63.9999993 magnetization augmentation part -0.5628237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3339 1.7793 1.0571 0.4630 0.4630 0.2287 0.1562 0.1198 0.1134 0.1017 0.0710 0.0405 0.0308 0.0267 0.0237 free energy = -0.226928905622E+02 energy without entropy= -0.222364524203E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1491283E-03 (-0.4425365E-03) number of electron 63.9999992 magnetization augmentation part -0.5559696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3462 2.0022 0.9747 0.5175 0.5175 0.3061 0.2049 0.1505 0.1187 0.1043 0.1043 0.0710 0.0405 0.0308 0.0267 0.0237 free energy = -0.226930396906E+02 energy without entropy= -0.222422083471E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2782507E-03 (-0.2560885E-03) number of electron 63.9999992 magnetization augmentation part -0.5551774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3615 2.1646 0.8229 0.6777 0.6777 0.3860 0.2204 0.1726 0.1452 0.1177 0.1034 0.1034 0.0710 0.0405 0.0308 0.0267 0.0237 free energy = -0.226933179412E+02 energy without entropy= -0.222414259653E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1927794E-03 (-0.2112708E-03) number of electron 63.9999992 magnetization augmentation part -0.5596560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3766 2.3067 0.9277 0.9277 0.5835 0.4223 0.2400 0.2039 0.1480 0.1271 0.1164 0.1040 0.1024 0.0710 0.0405 0.0308 0.0267 0.0237 free energy = -0.226935107206E+02 energy without entropy= -0.222399950625E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 19) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1044601E-03 (-0.1328896E-03) number of electron 63.9999993 magnetization augmentation part -0.5603003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3852 2.3711 1.0408 1.0408 0.4847 0.4847 0.3281 0.2162 0.1883 0.1467 0.0405 0.0308 0.0267 0.0237 0.0710 0.1204 0.1143 0.1021 0.1029 free energy = -0.226934062605E+02 energy without entropy= -0.222399258144E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3696140E-04 (-0.5228093E-04) number of electron 63.9999992 magnetization augmentation part -0.5576754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4046 2.4659 1.1625 1.1625 0.5574 0.5574 0.4109 0.2350 0.2022 0.1568 0.1488 0.0405 0.0308 0.0267 0.0237 0.0710 0.1190 0.1115 0.1016 0.1038 free energy = -0.226933692991E+02 energy without entropy= -0.222404371184E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 21) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3746449E-04 (-0.2483715E-04) number of electron 63.9999992 magnetization augmentation part -0.5543550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4140 2.5467 1.2377 1.2377 0.6113 0.6113 0.4137 0.2645 0.2395 0.1950 0.0405 0.0308 0.0267 0.0237 0.0710 0.1525 0.1427 0.1190 0.1111 0.1014 0.1038 free energy = -0.226934067636E+02 energy without entropy= -0.222420990418E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1370085E-04 (-0.1268799E-04) number of electron 63.9999992 magnetization augmentation part -0.5545619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4243 2.6450 1.3387 1.2792 0.6661 0.6661 0.3971 0.3971 0.2411 0.1990 0.0405 0.0308 0.0237 0.0267 0.1710 0.0710 0.1492 0.1343 0.1190 0.1103 0.1013 0.1039 free energy = -0.226934204645E+02 energy without entropy= -0.222418083965E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 23) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) : 0.2704389E-05 (-0.1444078E-04) number of electron 63.9999992 magnetization augmentation part -0.5549489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4384 2.7871 1.5517 1.2589 0.7030 0.7030 0.4562 0.4562 0.2401 0.2165 0.2052 0.0405 0.0308 0.0267 0.0237 0.0710 0.1629 0.1488 0.1274 0.1189 0.1102 0.1038 0.1012 free energy = -0.226934177601E+02 energy without entropy= -0.222419004581E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 24) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.4986490E-05 (-0.5940208E-05) number of electron 63.9999992 magnetization augmentation part -0.5549489 magnetization free energy = -0.226934227466E+02 energy without entropy= -0.222411851166E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8229 2 -74.0436 3 -74.0118 4 -96.2704 5 -95.7502 6 -96.1653 7 -96.0456 8 -96.4519 9 -95.5410 10 -78.9172 11 -40.6944 12 -40.5480 13 -41.0837 14 -40.5133 15 -40.2251 16 -40.5088 17 -40.5753 18 -40.7345 19 -40.8481 20 -40.5062 21 -40.6406 22 -40.7304 23 -40.8231 24 -40.6353 25 -40.4654 26 -40.2227 27 -40.7363 28 -40.4572 29 -40.1910 E-fermi : -4.7946 XC(G=0): -3.3907 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6561 2.00000 2 -16.2854 2.00000 3 -16.2797 2.00000 4 -16.2262 2.00000 5 -12.6067 2.00000 6 -12.2274 2.00000 7 -11.7539 2.00000 8 -11.7111 2.00000 9 -11.6842 2.00000 10 -11.5664 2.00000 11 -7.2691 2.00000 12 -6.9321 2.00000 13 -5.3769 2.00030 14 -5.3197 2.00130 15 -5.3086 2.00169 16 -5.2323 2.00829 17 -5.1734 2.02219 18 -5.1192 2.04402 19 -5.0543 2.06941 20 -5.0297 2.07012 21 -5.0080 2.06152 22 -4.9927 2.04821 23 -4.9516 1.97228 24 -4.9470 1.95944 25 -4.8868 1.69591 26 -4.8861 1.69154 27 -4.8523 1.46675 28 -4.8473 1.42936 29 -4.8385 1.36205 30 -4.8259 1.26105 31 -4.8127 1.15284 32 -4.8008 1.05248 33 -4.7770 0.85177 34 -4.7679 0.77626 35 -4.7539 0.66313 36 -4.7479 0.61643 37 -4.7401 0.55700 38 -4.7060 0.32535 39 -4.6923 0.24751 40 -4.6901 0.23573 41 -4.6720 0.14832 42 -4.6422 0.04058 43 -4.6314 0.01205 44 -4.6280 0.00390 45 -4.5948 -0.05008 46 -4.5739 -0.06560 47 -4.5625 -0.06952 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6559 2.00000 2 -16.2854 2.00000 3 -16.2796 2.00000 4 -16.2262 2.00000 5 -12.6067 2.00000 6 -12.2273 2.00000 7 -11.7539 2.00000 8 -11.7111 2.00000 9 -11.6842 2.00000 10 -11.5665 2.00000 11 -7.2691 2.00000 12 -6.9321 2.00000 13 -5.4159 2.00010 14 -5.3221 2.00122 15 -5.2761 2.00346 16 -5.2148 2.01137 17 -5.1790 2.02039 18 -5.0754 2.06325 19 -5.0570 2.06884 20 -5.0343 2.07070 21 -5.0294 2.07007 22 -4.9689 2.01239 23 -4.9405 1.93954 24 -4.9363 1.92567 25 -4.9002 1.77035 26 -4.8800 1.65476 27 -4.8686 1.58124 28 -4.8471 1.42783 29 -4.8360 1.34206 30 -4.8298 1.29294 31 -4.8165 1.18459 32 -4.8077 1.11053 33 -4.7857 0.92482 34 -4.7768 0.85015 35 -4.7642 0.74578 36 -4.7445 0.59041 37 -4.7356 0.52401 38 -4.7293 0.47881 39 -4.7162 0.38941 40 -4.6974 0.27517 41 -4.6625 0.10925 42 -4.6549 0.08143 43 -4.6317 0.01278 44 -4.6078 -0.03374 45 -4.5923 -0.05257 46 -4.5811 -0.06156 47 -4.5673 -0.06822 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6559 2.00000 2 -16.2854 2.00000 3 -16.2796 2.00000 4 -16.2262 2.00000 5 -12.6066 2.00000 6 -12.2273 2.00000 7 -11.7539 2.00000 8 -11.7111 2.00000 9 -11.6842 2.00000 10 -11.5664 2.00000 11 -7.2692 2.00000 12 -6.9320 2.00000 13 -5.3720 2.00035 14 -5.3495 2.00062 15 -5.3102 2.00162 16 -5.2048 2.01350 17 -5.1483 2.03133 18 -5.1084 2.04900 19 -5.0700 2.06516 20 -5.0304 2.07022 21 -5.0275 2.06970 22 -4.9770 2.02690 23 -4.9648 2.00400 24 -4.9350 1.92125 25 -4.8917 1.72427 26 -4.8793 1.65023 27 -4.8671 1.57128 28 -4.8466 1.42396 29 -4.8367 1.34745 30 -4.8261 1.26335 31 -4.8124 1.15018 32 -4.8020 1.06261 33 -4.7718 0.80864 34 -4.7659 0.76032 35 -4.7571 0.68889 36 -4.7417 0.56963 37 -4.7316 0.49515 38 -4.7148 0.38082 39 -4.7008 0.29489 40 -4.6779 0.17517 41 -4.6694 0.13743 42 -4.6505 0.06653 43 -4.6259 -0.00062 44 -4.6140 -0.02386 45 -4.6024 -0.04118 46 -4.5874 -0.05691 47 -4.5582 -0.07031 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6558 2.00000 2 -16.2854 2.00000 3 -16.2796 2.00000 4 -16.2262 2.00000 5 -12.6066 2.00000 6 -12.2273 2.00000 7 -11.7539 2.00000 8 -11.7111 2.00000 9 -11.6842 2.00000 10 -11.5665 2.00000 11 -7.2691 2.00000 12 -6.9320 2.00000 13 -5.3939 2.00019 14 -5.3729 2.00034 15 -5.2900 2.00257 16 -5.1774 2.02091 17 -5.1277 2.04014 18 -5.0824 2.06054 19 -5.0577 2.06867 20 -5.0502 2.07009 21 -5.0191 2.06723 22 -4.9834 2.03665 23 -4.9625 1.99888 24 -4.9198 1.86289 25 -4.9024 1.78155 26 -4.8779 1.64188 27 -4.8667 1.56833 28 -4.8521 1.46480 29 -4.8422 1.39085 30 -4.8272 1.27226 31 -4.8165 1.18434 32 -4.8106 1.13514 33 -4.7897 0.95874 34 -4.7706 0.79883 35 -4.7544 0.66773 36 -4.7499 0.63229 37 -4.7462 0.60367 38 -4.7157 0.38639 39 -4.7110 0.35623 40 -4.6917 0.24434 41 -4.6721 0.14904 42 -4.6599 0.09943 43 -4.6343 0.01928 44 -4.6116 -0.02786 45 -4.6010 -0.04296 46 -4.5895 -0.05510 47 -4.5448 -0.07074 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.723 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.344 0.004 0.001 -10.184 0.006 0.001 0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001 -0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181 0.000 0.000 -10.184 0.006 0.001 -13.474 0.009 0.002 0.000 0.000 0.006 -10.185 -0.001 0.009 -13.476 -0.001 -0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.001 -13.470 total augmentation occupancy for first ion, spin component: 1 2.687 -0.319 -0.010 -0.006 0.015 0.000 0.002 -0.003 -0.319 0.042 0.012 -0.002 -0.007 -0.000 -0.000 0.000 -0.010 0.012 1.015 0.039 0.009 -0.002 -0.000 -0.001 -0.006 -0.002 0.039 1.010 -0.007 -0.000 -0.005 0.000 0.015 -0.007 0.009 -0.007 1.034 -0.001 0.000 -0.003 0.000 -0.000 -0.002 -0.000 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.003 0.000 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -256.34680 -126.81046 -337.18864 -41.81098 -19.41741 -0.23091 Hartree 309.21411 448.27108 272.22685 -31.68532 -17.76221 7.89951 E(xc) -193.15928 -193.08355 -193.24547 -0.00316 -0.06636 -0.04625 Local -689.90917 -954.02161 -554.55063 76.98521 37.66984 -1.23257 n-local 174.36105 167.52771 162.92016 -1.34654 -0.09505 -2.56683 augment -35.20054 -33.55918 -32.20720 0.27051 0.07309 0.68977 Kinetic 666.46499 666.43071 661.47104 -2.65654 1.01931 -3.63018 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.1063518 -19.7760136 -15.1045992 -0.2468215 1.4212166 0.8825527 in kB -14.1721128 -14.6688337 -11.2038178 -0.1830795 1.0541856 0.6546324 external PRESSURE = -13.3482548 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.901E+01 -.265E+01 -.195E+01 -.898E+01 0.302E+01 0.173E+01 -.111E+00 -.486E+00 0.398E+00 0.171E-02 -.825E-02 -.135E-01 0.124E+02 0.820E+00 -.818E+01 -.129E+02 -.640E+00 0.814E+01 0.639E+00 -.507E-01 0.311E-01 0.527E-02 0.459E-02 0.100E-03 -.336E+02 -.808E+01 0.142E+01 0.336E+02 0.832E+01 -.155E+01 -.171E+00 -.204E+00 0.158E+00 -.935E-02 0.384E-02 -.667E-02 -.784E+00 0.390E+01 -.920E+01 0.639E+00 -.381E+01 0.997E+01 0.132E-02 0.315E-02 -.104E+01 0.710E-02 0.694E-02 0.960E-02 -.253E+00 0.160E+02 0.128E+01 -.284E+01 -.179E+02 -.487E+00 0.310E+01 0.205E+01 -.831E+00 0.328E-02 -.503E-03 -.853E-02 -.712E+01 -.179E+01 -.800E+01 0.728E+01 0.194E+01 0.798E+01 -.151E+00 -.207E+00 -.219E-01 -.442E-02 -.516E-02 0.493E-02 -.107E+02 0.445E+01 -.599E+01 0.107E+02 -.487E+01 0.640E+01 -.125E+00 0.644E+00 -.562E+00 0.499E-02 -.432E-02 0.859E-02 0.112E+02 0.305E+01 0.151E+01 -.113E+02 -.307E+01 -.156E+01 0.274E+00 0.130E+00 0.381E-01 -.670E-02 -.655E-02 -.478E-02 0.302E+02 -.130E+02 0.860E+01 -.333E+02 0.142E+02 -.808E+01 0.300E+01 -.115E+01 -.548E+00 0.756E-02 -.569E-02 -.199E-02 0.259E+01 0.881E+01 0.107E+02 -.225E+01 -.847E+01 -.106E+02 -.323E+00 -.393E+00 0.244E-02 -.779E-03 0.637E-02 -.890E-02 -.959E+01 0.598E+01 0.712E+01 0.119E+02 -.779E+01 -.745E+01 -.229E+01 0.186E+01 0.397E+00 0.255E-02 -.262E-02 0.711E-04 -.301E+01 -.134E+01 0.190E+01 0.296E+01 0.132E+01 -.185E+01 -.691E-02 0.126E-01 -.104E-01 -.149E-02 0.116E-02 0.233E-03 -.205E+02 -.329E+01 0.587E+01 0.230E+02 0.439E+01 -.648E+01 -.257E+01 -.113E+01 0.675E+00 0.123E-02 -.193E-03 -.167E-02 0.327E+01 -.581E+00 -.176E+01 -.320E+01 0.490E+00 0.181E+01 -.699E-02 0.138E-01 -.142E-01 -.162E-02 -.746E-03 0.112E-02 -.205E+01 -.165E+01 0.427E+00 0.194E+01 0.169E+01 -.413E+00 0.706E-03 0.398E-01 0.815E-01 0.160E-02 -.840E-03 0.128E-02 -.601E+01 -.486E+01 0.242E+01 0.602E+01 0.473E+01 -.240E+01 -.243E-01 0.943E-01 -.714E-02 -.757E-03 -.384E-03 -.112E-02 -.342E+01 -.189E+01 -.358E+01 0.350E+01 0.178E+01 0.360E+01 0.255E-02 -.369E-01 0.537E-01 -.721E-03 0.770E-03 -.443E-04 0.262E+01 -.272E+00 -.261E+01 -.265E+01 0.171E+00 0.256E+01 -.147E-01 0.124E-01 -.106E-01 -.394E-04 0.277E-02 -.264E-03 0.649E+01 -.842E-01 0.124E+01 -.652E+01 -.784E-02 -.134E+01 -.183E-01 -.460E-02 -.199E-01 0.174E-02 0.160E-02 -.491E-02 0.409E+01 -.108E+01 -.201E+01 -.407E+01 0.112E+01 0.201E+01 0.570E-02 -.299E-01 0.249E-01 -.141E-02 -.564E-03 0.842E-04 -.761E+00 -.177E+01 0.995E+00 0.714E+00 0.165E+01 -.103E+01 -.137E-01 -.520E-01 0.127E-01 -.788E-03 -.844E-03 -.300E-02 0.279E+01 -.120E+01 0.335E+01 -.268E+01 0.117E+01 -.310E+01 0.121E-01 -.293E-02 0.243E-01 -.362E-03 -.117E-02 -.625E-03 0.208E+01 -.249E+01 -.446E+01 -.209E+01 0.233E+01 0.431E+01 0.327E-01 0.298E-01 -.158E-02 -.709E-03 -.319E-02 0.164E-02 0.349E+01 0.232E+00 -.264E+01 -.348E+01 -.261E+00 0.252E+01 -.355E-01 -.456E-01 0.977E-02 0.171E-03 0.196E-02 0.154E-02 0.708E+01 0.177E+01 0.764E+00 -.688E+01 -.174E+01 -.736E+00 0.190E-01 0.331E-01 -.736E-01 -.679E-04 0.354E-03 0.362E-03 -.132E+01 0.149E+01 -.886E+00 0.142E+01 -.143E+01 0.922E+00 0.658E-02 0.940E-01 -.530E-02 0.164E-02 0.172E-03 0.188E-03 -.246E+01 -.157E+01 -.308E+01 0.235E+01 0.163E+01 0.304E+01 -.173E-01 -.349E-01 0.289E-01 -.145E-02 0.198E-02 0.411E-03 0.584E+01 -.151E+01 0.474E+01 -.580E+01 0.157E+01 -.474E+01 0.194E-01 -.408E-01 0.273E-01 -.112E-02 0.182E-02 -.263E-03 -.276E+01 0.149E+01 0.323E+01 0.285E+01 -.149E+01 -.316E+01 -.194E-01 -.333E-01 0.870E-02 0.920E-03 -.584E-03 0.713E-04 ----------------------------------------------------------------------------------------------- -.121E+01 -.111E+01 0.120E+01 -.444E-14 -.977E-14 0.888E-15 0.121E+01 0.111E+01 -.117E+01 0.799E-02 -.728E-02 -.260E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.36848 12.08928 6.42277 -0.077182 -0.126645 0.165535 14.70093 7.34372 9.91632 0.122070 0.134410 -0.006801 6.38897 5.42746 5.31466 -0.129410 0.036469 0.026669 1.50284 3.57258 10.53369 -0.136315 0.099182 -0.261914 4.06946 1.10533 5.26943 0.002259 0.090938 -0.050777 7.83220 2.82802 10.55107 0.000360 -0.059817 -0.033194 4.18006 -0.29016 11.00984 -0.047910 0.214234 -0.148401 10.57657 0.05068 6.73823 0.127066 0.103225 -0.021089 0.03436 8.64529 3.80743 -0.027577 0.054733 -0.030817 2.61227 5.44093 4.46720 0.010194 -0.039884 0.048650 1.23142 7.69124 3.58963 0.002125 0.049790 0.068628 7.77981 7.91308 1.86275 -0.064572 -0.000525 0.047242 5.45377 1.70150 4.91358 -0.119752 -0.036363 0.062534 12.28566 11.97662 11.73868 0.066776 -0.077728 0.036297 1.51370 9.03866 0.50817 -0.106904 0.077549 0.096285 4.44511 8.69620 4.06941 -0.010044 -0.039476 0.009753 3.90020 6.87408 8.63376 0.086956 -0.146452 0.076426 10.35335 8.61152 10.31338 -0.045145 -0.084992 -0.062835 14.35959 3.99385 5.31476 -0.047928 -0.094833 -0.120343 13.09203 2.85710 8.39645 0.023610 0.009547 0.032004 10.30819 4.55740 6.05532 -0.061534 -0.170787 -0.023508 12.05764 2.81621 3.07694 0.117148 -0.031502 0.272724 -0.06963 10.69283 9.59498 0.016019 -0.141161 -0.149318 11.46614 5.08815 10.28642 -0.024415 -0.072778 -0.104552 13.02582 8.44770 6.92973 0.212105 0.067940 -0.045103 7.34691 10.31133 8.52818 0.107098 0.155803 0.030576 7.40976 6.98273 8.90817 -0.129478 0.028193 -0.014811 12.99578 -0.68295 3.24718 0.061444 0.029280 0.026365 8.25798 1.70852 3.27882 0.072937 -0.028351 0.073775 ----------------------------------------------------------------------------------- total drift: -0.000226 -0.006579 0.005711 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.6934227466 eV energy without entropy= -22.2411851166 energy(sigma->0) = -22.54267687 d Force =-0.3128143E+00[-0.243E+00,-0.383E+00] d Energy =-0.3131898E+00 0.376E-03 d Force = 0.9168536E+01[ 0.856E+01, 0.978E+01] d Ewald = 0.9174823E+01-0.629E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.373E-01 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 125.3566 eigenvalue spectrum of G is617.4806226.3571 46.3145 46.3145 7.3082 18.8187 18.8187 21.4411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5557654E-01 (-0.2001587E+01) number of electron 63.9999998 magnetization augmentation part -0.5460566 magnetization free energy = -0.227489943021E+02 energy without entropy= -0.222992630805E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.2412250E+00 (-0.9528688E-01) number of electron 63.9999998 magnetization augmentation part -0.7762524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0303 0.0303 free energy = -0.229902192605E+02 energy without entropy= -0.225874965010E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.2080107E+00 (-0.4523719E-01) number of electron 64.0000004 magnetization augmentation part -0.5907671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0756 0.1254 0.0257 free energy = -0.227822085468E+02 energy without entropy= -0.223378503945E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.6670201E-01 (-0.4543786E-01) number of electron 63.9999987 magnetization augmentation part -0.3344131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1273 0.3278 0.0313 0.0228 free energy = -0.228489105597E+02 energy without entropy= -0.224811177009E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4445392E-01 (-0.1898822E-01) number of electron 63.9999999 magnetization augmentation part -0.5422061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1231 0.4002 0.0446 0.0216 0.0260 free energy = -0.228044566364E+02 energy without entropy= -0.223456066318E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 6) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.2639680E-02 (-0.1800820E-01) number of electron 63.9999997 magnetization augmentation part -0.6508539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1528 0.5667 0.1227 0.0318 0.0239 0.0187 free energy = -0.228018169569E+02 energy without entropy= -0.223465008527E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7419935E-02 (-0.2067418E-01) number of electron 63.9999995 magnetization augmentation part -0.5473677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1427 0.6131 0.1423 0.0343 0.0258 0.0223 0.0185 free energy = -0.228092368917E+02 energy without entropy= -0.223893340977E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 8) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2623153E-01 (-0.1170267E-01) number of electron 63.9999998 magnetization augmentation part -0.5505443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1556 0.6481 0.2345 0.1089 0.0328 0.0251 0.0218 0.0182 free energy = -0.227830053603E+02 energy without entropy= -0.223355456021E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5494617E-02 (-0.3224860E-02) number of electron 63.9999998 magnetization augmentation part -0.5446067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1653 0.5548 0.4526 0.1312 0.0860 0.0328 0.0250 0.0217 0.0182 free energy = -0.227884999774E+02 energy without entropy= -0.223416963652E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 10) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.4829238E-03 (-0.1358999E-02) number of electron 63.9999998 magnetization augmentation part -0.5531666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2160 0.7414 0.7414 0.1757 0.1163 0.0719 0.0328 0.0250 0.0217 0.0182 free energy = -0.227880170536E+02 energy without entropy= -0.223361031637E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2430916E-03 (-0.1151304E-02) number of electron 63.9999997 magnetization augmentation part -0.5429371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2813 1.0881 1.0881 0.2282 0.1396 0.1025 0.0683 0.0328 0.0250 0.0217 0.0182 free energy = -0.227882601452E+02 energy without entropy= -0.223456335186E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6103749E-03 (-0.6366767E-03) number of electron 63.9999998 magnetization augmentation part -0.5565698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3304 1.7357 1.0234 0.2962 0.1848 0.1289 0.0999 0.0678 0.0328 0.0250 0.0217 0.0182 free energy = -0.227876497703E+02 energy without entropy= -0.223365714497E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 13) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.2313596E-03 (-0.3965023E-03) number of electron 63.9999998 magnetization augmentation part -0.5620382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3436 2.0434 0.9656 0.3617 0.2169 0.1493 0.1214 0.0992 0.0678 0.0328 0.0250 0.0182 0.0217 free energy = -0.227874184107E+02 energy without entropy= -0.223338542131E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3298531E-04 (-0.1699998E-03) number of electron 63.9999998 magnetization augmentation part -0.5606331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3476 2.1842 0.9316 0.4320 0.2647 0.1929 0.1352 0.1146 0.0980 0.0678 0.0328 0.0250 0.0182 0.0217 free energy = -0.227873854254E+02 energy without entropy= -0.223353885030E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2204102E-04 (-0.7723536E-04) number of electron 63.9999998 magnetization augmentation part -0.5599938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3431 2.2182 0.9094 0.3912 0.3912 0.2189 0.1729 0.1286 0.1096 0.0981 0.0678 0.0328 0.0182 0.0250 0.0217 free energy = -0.227873633844E+02 energy without entropy= -0.223362213191E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2588483E-04 (-0.5369061E-04) number of electron 63.9999998 magnetization augmentation part -0.5570098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3676 2.2665 0.8192 0.8192 0.5312 0.2549 0.1934 0.0328 0.0250 0.0182 0.0217 0.0678 0.1358 0.1243 0.0982 0.1054 free energy = -0.227873892692E+02 energy without entropy= -0.223366706293E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 17) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.1696118E-04 (-0.3321741E-04) number of electron 63.9999998 magnetization augmentation part -0.5559239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3884 2.3498 1.0416 1.0416 0.5137 0.2638 0.2099 0.1728 0.0328 0.0182 0.0250 0.0217 0.1360 0.0678 0.1186 0.0980 0.1027 free energy = -0.227874062304E+02 energy without entropy= -0.223376113423E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1378002E-04 (-0.1478126E-04) number of electron 63.9999998 magnetization augmentation part -0.5559990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3907 2.3845 1.1142 1.1142 0.4960 0.2783 0.2783 0.1941 0.1643 0.0328 0.0182 0.0250 0.0217 0.0678 0.1324 0.1189 0.0982 0.1034 free energy = -0.227873924504E+02 energy without entropy= -0.223370399297E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 19) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) : 0.3402165E-05 (-0.4031183E-05) number of electron 63.9999998 magnetization augmentation part -0.5559990 magnetization free energy = -0.227873890482E+02 energy without entropy= -0.223372988844E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8229 2 -74.0436 3 -74.0115 4 -96.2739 5 -95.7367 6 -96.1620 7 -96.0436 8 -96.4575 9 -95.5342 10 -78.9172 11 -40.6923 12 -40.5527 13 -41.1584 14 -40.5105 15 -40.2269 16 -40.5190 17 -40.5728 18 -40.7428 19 -40.8575 20 -40.5195 21 -40.6441 22 -40.7343 23 -40.8240 24 -40.6341 25 -40.4649 26 -40.2393 27 -40.7529 28 -40.4491 29 -40.1999 E-fermi : -4.7958 XC(G=0): -3.3882 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6563 2.00000 2 -16.2864 2.00000 3 -16.2804 2.00000 4 -16.2277 2.00000 5 -12.6513 2.00000 6 -12.2169 2.00000 7 -11.7564 2.00000 8 -11.7106 2.00000 9 -11.6840 2.00000 10 -11.5601 2.00000 11 -7.2811 2.00000 12 -6.9304 2.00000 13 -5.3946 2.00019 14 -5.3289 2.00107 15 -5.3210 2.00130 16 -5.2369 2.00779 17 -5.1719 2.02309 18 -5.1185 2.04490 19 -5.0559 2.06933 20 -5.0318 2.07025 21 -5.0132 2.06390 22 -4.9940 2.04829 23 -4.9574 1.98400 24 -4.9471 1.95596 25 -4.8893 1.70308 26 -4.8850 1.67760 27 -4.8563 1.48652 28 -4.8475 1.42184 29 -4.8411 1.37219 30 -4.8264 1.25565 31 -4.8137 1.15042 32 -4.8021 1.05278 33 -4.7789 0.85730 34 -4.7701 0.78417 35 -4.7553 0.66488 36 -4.7479 0.60724 37 -4.7408 0.55317 38 -4.7087 0.33453 39 -4.6910 0.23363 40 -4.6906 0.23186 41 -4.6730 0.14747 42 -4.6433 0.04035 43 -4.6374 0.02391 44 -4.6259 -0.00334 45 -4.5962 -0.04989 46 -4.5712 -0.06729 47 -4.5593 -0.07033 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6562 2.00000 2 -16.2864 2.00000 3 -16.2804 2.00000 4 -16.2277 2.00000 5 -12.6512 2.00000 6 -12.2169 2.00000 7 -11.7564 2.00000 8 -11.7106 2.00000 9 -11.6841 2.00000 10 -11.5602 2.00000 11 -7.2811 2.00000 12 -6.9304 2.00000 13 -5.4299 2.00007 14 -5.3332 2.00097 15 -5.2904 2.00261 16 -5.2174 2.01111 17 -5.1781 2.02106 18 -5.0723 2.06479 19 -5.0605 2.06829 20 -5.0444 2.07082 21 -5.0381 2.07086 22 -4.9700 2.01198 23 -4.9386 1.92923 24 -4.9341 1.91371 25 -4.8984 1.75433 26 -4.8811 1.65377 27 -4.8693 1.57755 28 -4.8486 1.42951 29 -4.8393 1.35823 30 -4.8300 1.28442 31 -4.8206 1.20751 32 -4.8085 1.10666 33 -4.7880 0.93374 34 -4.7775 0.84580 35 -4.7660 0.75098 36 -4.7443 0.57993 37 -4.7368 0.52397 38 -4.7321 0.49013 39 -4.7164 0.38269 40 -4.6979 0.27124 41 -4.6673 0.12342 42 -4.6561 0.08118 43 -4.6312 0.00858 44 -4.6074 -0.03611 45 -4.5942 -0.05192 46 -4.5817 -0.06196 47 -4.5635 -0.06957 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6562 2.00000 2 -16.2864 2.00000 3 -16.2804 2.00000 4 -16.2277 2.00000 5 -12.6512 2.00000 6 -12.2169 2.00000 7 -11.7564 2.00000 8 -11.7106 2.00000 9 -11.6841 2.00000 10 -11.5602 2.00000 11 -7.2812 2.00000 12 -6.9304 2.00000 13 -5.3844 2.00026 14 -5.3681 2.00040 15 -5.3208 2.00130 16 -5.2031 2.01418 17 -5.1491 2.03151 18 -5.1060 2.05068 19 -5.0729 2.06458 20 -5.0369 2.07080 21 -5.0295 2.06986 22 -4.9793 2.02860 23 -4.9650 2.00168 24 -4.9384 1.92850 25 -4.8932 1.72548 26 -4.8825 1.66259 27 -4.8700 1.58258 28 -4.8479 1.42440 29 -4.8391 1.35701 30 -4.8268 1.25901 31 -4.8119 1.13523 32 -4.8054 1.08106 33 -4.7742 0.81777 34 -4.7673 0.76139 35 -4.7586 0.69072 36 -4.7422 0.56350 37 -4.7315 0.48554 38 -4.7150 0.37392 39 -4.6985 0.27475 40 -4.6792 0.17543 41 -4.6706 0.13712 42 -4.6525 0.06907 43 -4.6284 0.00202 44 -4.6166 -0.02141 45 -4.6029 -0.04206 46 -4.5840 -0.06045 47 -4.5563 -0.07068 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6561 2.00000 2 -16.2864 2.00000 3 -16.2804 2.00000 4 -16.2277 2.00000 5 -12.6512 2.00000 6 -12.2169 2.00000 7 -11.7564 2.00000 8 -11.7106 2.00000 9 -11.6841 2.00000 10 -11.5602 2.00000 11 -7.2811 2.00000 12 -6.9303 2.00000 13 -5.4099 2.00013 14 -5.3807 2.00028 15 -5.3058 2.00185 16 -5.1752 2.02200 17 -5.1282 2.04046 18 -5.0818 2.06127 19 -5.0619 2.06795 20 -5.0545 2.06959 21 -5.0267 2.06925 22 -4.9873 2.04024 23 -4.9636 1.99861 24 -4.9202 1.85931 25 -4.9013 1.76957 26 -4.8796 1.64453 27 -4.8693 1.57781 28 -4.8531 1.46315 29 -4.8434 1.39003 30 -4.8292 1.27788 31 -4.8203 1.20551 32 -4.8107 1.12517 33 -4.7906 0.95540 34 -4.7712 0.79350 35 -4.7556 0.66693 36 -4.7496 0.62042 37 -4.7471 0.60123 38 -4.7155 0.37746 39 -4.7111 0.34952 40 -4.6907 0.23215 41 -4.6759 0.16042 42 -4.6627 0.10559 43 -4.6344 0.01640 44 -4.6149 -0.02436 45 -4.6016 -0.04368 46 -4.5865 -0.05866 47 -4.5446 -0.07062 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.722 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.183 0.006 0.001 0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001 -0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181 0.000 0.000 -10.183 0.006 0.001 -13.474 0.010 0.002 0.000 0.000 0.006 -10.185 -0.001 0.010 -13.476 -0.001 -0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.001 -13.471 total augmentation occupancy for first ion, spin component: 1 2.688 -0.319 -0.011 -0.006 0.016 0.000 0.002 -0.003 -0.319 0.043 0.013 -0.002 -0.008 -0.000 -0.000 0.001 -0.011 0.013 1.016 0.041 0.010 -0.003 -0.000 -0.001 -0.006 -0.002 0.041 1.010 -0.007 -0.000 -0.005 0.000 0.016 -0.008 0.010 -0.007 1.031 -0.001 0.000 -0.003 0.000 -0.000 -0.003 -0.000 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.000 -0.005 0.000 -0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -257.33899 -121.52260 -336.87453 -41.32230 -19.53901 -1.49280 Hartree 308.26695 453.53534 272.74418 -31.53835 -17.80375 7.16164 E(xc) -193.18218 -193.09584 -193.26068 -0.01126 -0.06605 -0.04468 Local -687.83034 -964.60464 -555.32278 76.50257 37.82398 0.93236 n-local 174.34330 167.45745 162.86613 -1.34052 -0.16240 -2.74836 augment -35.17734 -33.54431 -32.18729 0.28340 0.08720 0.72506 Kinetic 666.59186 666.45744 661.48899 -2.58574 1.08238 -3.65626 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8574479 -19.8478669 -15.0766833 -0.0122089 1.4223484 0.8769611 in kB -13.9874887 -14.7221307 -11.1831112 -0.0090560 1.0550252 0.6504848 external PRESSURE = -13.2975769 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.935E+01 -.251E+01 -.188E+01 -.936E+01 0.290E+01 0.163E+01 -.664E-01 -.511E+00 0.403E+00 0.145E-01 -.271E-02 0.661E-02 0.126E+02 0.819E+00 -.860E+01 -.131E+02 -.562E+00 0.857E+01 0.616E+00 -.154E+00 0.271E-01 0.572E-02 -.117E-01 -.223E-02 -.336E+02 -.801E+01 0.170E+01 0.336E+02 0.825E+01 -.184E+01 -.158E+00 -.206E+00 0.163E+00 0.207E-01 -.305E-02 0.874E-02 -.741E+00 0.366E+01 -.980E+01 0.569E+00 -.354E+01 0.106E+02 0.539E-01 -.215E-01 -.106E+01 0.196E-03 -.348E-02 -.808E-02 -.510E+00 0.158E+02 0.142E+01 -.250E+01 -.177E+02 -.598E+00 0.281E+01 0.195E+01 -.812E+00 0.275E-03 -.519E-02 0.812E-02 -.739E+01 -.177E+01 -.828E+01 0.757E+01 0.196E+01 0.830E+01 -.203E+00 -.286E+00 -.457E-01 0.266E-03 0.757E-03 -.383E-02 -.110E+02 0.453E+01 -.676E+01 0.112E+02 -.501E+01 0.718E+01 -.223E+00 0.721E+00 -.556E+00 -.664E-02 0.452E-02 -.986E-02 0.114E+02 0.306E+01 0.157E+01 -.116E+02 -.312E+01 -.159E+01 0.308E+00 0.168E+00 -.109E-01 0.603E-04 0.342E-02 -.460E-02 0.302E+02 -.126E+02 0.893E+01 -.332E+02 0.137E+02 -.838E+01 0.304E+01 -.109E+01 -.568E+00 -.570E-02 0.139E-01 0.602E-02 0.245E+01 0.880E+01 0.113E+02 -.213E+01 -.846E+01 -.112E+02 -.305E+00 -.356E+00 -.405E-02 0.118E-02 -.584E-02 0.128E-01 -.953E+01 0.606E+01 0.719E+01 0.118E+02 -.786E+01 -.752E+01 -.228E+01 0.186E+01 0.403E+00 -.399E-02 0.782E-02 -.314E-03 -.304E+01 -.135E+01 0.196E+01 0.297E+01 0.134E+01 -.190E+01 -.692E-02 0.125E-01 -.968E-02 0.729E-03 -.533E-03 0.124E-02 -.207E+02 -.340E+01 0.638E+01 0.234E+02 0.462E+01 -.711E+01 -.263E+01 -.116E+01 0.741E+00 0.398E-04 -.941E-03 0.172E-02 0.342E+01 -.685E+00 -.198E+01 -.334E+01 0.586E+00 0.200E+01 -.637E-02 0.138E-01 -.176E-01 -.526E-03 0.239E-02 0.151E-02 -.203E+01 -.159E+01 0.391E+00 0.192E+01 0.163E+01 -.378E+00 0.653E-03 0.410E-01 0.800E-01 0.123E-02 0.955E-03 -.153E-02 -.608E+01 -.484E+01 0.252E+01 0.610E+01 0.470E+01 -.251E+01 -.236E-01 0.940E-01 -.685E-02 0.284E-02 0.316E-02 0.140E-02 -.347E+01 -.190E+01 -.362E+01 0.356E+01 0.179E+01 0.365E+01 0.302E-02 -.395E-01 0.543E-01 0.286E-03 -.640E-04 0.696E-03 0.261E+01 -.216E+00 -.264E+01 -.264E+01 0.128E+00 0.259E+01 -.149E-01 0.131E-01 -.105E-01 -.111E-02 -.258E-02 -.462E-03 0.635E+01 -.265E+00 0.141E+01 -.640E+01 0.163E+00 -.147E+01 -.186E-01 -.733E-02 -.131E-01 -.201E-02 -.241E-02 0.114E-02 0.426E+01 -.109E+01 -.205E+01 -.422E+01 0.114E+01 0.203E+01 0.839E-02 -.292E-01 0.218E-01 0.783E-03 0.202E-03 0.126E-02 -.709E+00 -.186E+01 0.997E+00 0.666E+00 0.173E+01 -.104E+01 -.140E-01 -.546E-01 0.131E-01 -.183E-02 0.119E-02 0.671E-03 0.277E+01 -.124E+01 0.353E+01 -.268E+01 0.121E+01 -.328E+01 0.103E-01 -.525E-02 0.249E-01 -.782E-04 0.198E-03 0.185E-03 0.216E+01 -.233E+01 -.454E+01 -.218E+01 0.219E+01 0.441E+01 0.346E-01 0.337E-01 -.456E-04 0.328E-02 0.976E-03 -.311E-02 0.372E+01 0.338E+00 -.271E+01 -.368E+01 -.345E+00 0.259E+01 -.315E-01 -.433E-01 0.943E-02 -.826E-03 -.143E-02 -.328E-03 0.718E+01 0.181E+01 0.704E+00 -.699E+01 -.177E+01 -.684E+00 0.186E-01 0.337E-01 -.753E-01 -.108E-04 -.228E-03 -.871E-03 -.136E+01 0.146E+01 -.936E+00 0.146E+01 -.142E+01 0.971E+00 0.719E-02 0.915E-01 -.625E-02 -.180E-02 0.762E-03 -.146E-02 -.253E+01 -.148E+01 -.314E+01 0.241E+01 0.157E+01 0.309E+01 -.180E-01 -.308E-01 0.277E-01 0.826E-04 -.162E-02 -.173E-02 0.594E+01 -.163E+01 0.488E+01 -.589E+01 0.169E+01 -.486E+01 0.218E-01 -.435E-01 0.306E-01 0.296E-03 0.598E-03 0.210E-02 -.266E+01 0.149E+01 0.330E+01 0.276E+01 -.149E+01 -.323E+01 -.180E-01 -.342E-01 0.937E-02 -.758E-03 0.258E-04 0.599E-03 ----------------------------------------------------------------------------------------------- -.932E+00 -.981E+00 0.117E+01 -.488E-14 -.711E-14 0.844E-14 0.913E+00 0.959E+00 -.119E+01 0.272E-01 -.955E-03 0.164E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.41181 12.07369 6.43701 -0.057177 -0.132142 0.165403 14.70182 7.33860 9.91726 0.116634 0.092701 -0.006478 6.39427 5.42366 5.31909 -0.123214 0.035819 0.028880 1.49456 3.58173 10.48860 -0.118182 0.090488 -0.264665 4.05377 1.10158 5.29136 -0.204835 -0.006883 0.014388 7.81668 2.79742 10.53610 -0.022180 -0.086663 -0.037292 4.11108 -0.25972 10.95220 -0.085650 0.238564 -0.147085 10.59514 0.06307 6.72923 0.139782 0.114760 -0.036081 0.02544 8.66505 3.82893 -0.031845 0.061843 -0.015681 2.60366 5.44810 4.46980 0.016129 -0.028441 0.049015 1.22153 7.70759 3.60605 -0.008939 0.065371 0.066399 7.76705 7.91333 1.87366 -0.068098 -0.000666 0.052119 5.41803 1.69079 4.91322 0.070879 0.050765 0.007217 12.31954 11.92311 11.67914 0.071214 -0.081912 -0.000664 1.50302 9.05527 0.52515 -0.103957 0.082561 0.090776 4.44373 8.69261 4.06740 -0.009959 -0.043224 0.009468 3.91508 6.85206 8.64693 0.095055 -0.150738 0.078208 10.33593 8.61243 10.29993 -0.047343 -0.076293 -0.063309 14.34531 3.96655 5.37397 -0.067199 -0.111015 -0.071400 13.10981 2.88095 8.33803 0.042636 0.022635 -0.002363 10.30414 4.52438 6.05063 -0.058634 -0.185777 -0.026564 12.05176 2.80169 3.12483 0.101848 -0.040551 0.277744 -0.03821 10.69972 9.59535 0.014884 -0.107802 -0.142680 11.49410 5.09341 10.27346 -0.000754 -0.051264 -0.106169 13.03946 8.48876 6.94593 0.214521 0.070855 -0.055465 7.35880 10.30706 8.54010 0.109619 0.133056 0.027263 7.39543 7.00933 8.90164 -0.138908 0.058471 -0.020958 13.01678 -0.68235 3.26256 0.072789 0.014110 0.051167 8.26987 1.71901 3.28941 0.080883 -0.028628 0.078806 ----------------------------------------------------------------------------------- total drift: 0.008488 -0.023312 -0.002292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.7873890482 eV energy without entropy= -22.3372988844 energy(sigma->0) = -22.63735899 d Force = 0.9428655E-01[ 0.103E+00, 0.857E-01] d Energy = 0.9396630E-01 0.320E-03 d Force =-0.4610145E+01[-0.474E+01,-0.448E+01] d Ewald =-0.4609783E+01-0.362E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.386E-01 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 152.9036 eigenvalue spectrum of G is925.3417134.1671 51.1803 51.1803 25.2923 25.2923 5.3873 5.3873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9052566E-02 (-0.1046650E+01) number of electron 63.9999980 magnetization augmentation part -0.5481294 magnetization free energy = -0.227964450162E+02 energy without entropy= -0.223461929245E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.2396431E+00 (-0.8007593E-01) number of electron 63.9999972 magnetization augmentation part -0.6492993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0264 0.0264 free energy = -0.230360881032E+02 energy without entropy= -0.226493992545E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) : 0.2423492E+00 (-0.3932125E-01) number of electron 63.9999984 magnetization augmentation part -0.6310268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0594 0.0940 0.0248 free energy = -0.227937389210E+02 energy without entropy= -0.223185344300E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 4) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.4494223E-01 (-0.2456894E-01) number of electron 63.9999970 magnetization augmentation part -0.4102561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1097 0.2786 0.0280 0.0226 free energy = -0.228386811480E+02 energy without entropy= -0.224404513010E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1262175E-01 (-0.1630474E-01) number of electron 63.9999983 magnetization augmentation part -0.5251124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1195 0.3843 0.0473 0.0257 0.0209 free energy = -0.228260593954E+02 energy without entropy= -0.223758701059E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 6) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.3025386E-02 (-0.1034981E-01) number of electron 63.9999978 magnetization augmentation part -0.6208408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1315 0.4988 0.0869 0.0285 0.0243 0.0191 free energy = -0.228290847816E+02 energy without entropy= -0.223866902567E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4024729E-03 (-0.1115172E-01) number of electron 63.9999980 magnetization augmentation part -0.5784773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1292 0.5636 0.1110 0.0342 0.0263 0.0219 0.0183 free energy = -0.228294872545E+02 energy without entropy= -0.223850998912E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 8) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1367333E-01 (-0.7560519E-02) number of electron 63.9999979 magnetization augmentation part -0.5408588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1353 0.6068 0.1698 0.0737 0.0322 0.0255 0.0214 0.0178 free energy = -0.228158139217E+02 energy without entropy= -0.223643141192E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 9) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5823095E-03 (-0.2477243E-02) number of electron 63.9999979 magnetization augmentation part -0.5511557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1429 0.5584 0.2915 0.1281 0.0683 0.0318 0.0257 0.0213 0.0178 free energy = -0.228163962312E+02 energy without entropy= -0.223650543233E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3703416E-03 (-0.6814407E-03) number of electron 63.9999979 magnetization augmentation part -0.5500193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1787 0.5746 0.5746 0.1812 0.1132 0.0677 0.0318 0.0257 0.0213 0.0178 free energy = -0.228167665727E+02 energy without entropy= -0.223656306178E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1510409E-03 (-0.3488337E-03) number of electron 63.9999979 magnetization augmentation part -0.5526511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2525 0.9361 0.9361 0.2479 0.1360 0.1050 0.0677 0.0318 0.0257 0.0213 0.0178 free energy = -0.228169176136E+02 energy without entropy= -0.223636974941E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8283754E-04 (-0.2752383E-03) number of electron 63.9999979 magnetization augmentation part -0.5510147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3092 1.2478 1.2478 0.3308 0.1798 0.1303 0.1002 0.0677 0.0318 0.0257 0.0213 0.0178 free energy = -0.228168347760E+02 energy without entropy= -0.223652227340E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5672633E-04 (-0.1915102E-03) number of electron 63.9999980 magnetization augmentation part -0.5570759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3205 1.7429 1.0007 0.3540 0.2096 0.1469 0.1280 0.0992 0.0677 0.0318 0.0257 0.0213 0.0178 free energy = -0.228167780497E+02 energy without entropy= -0.223623462826E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 14) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.3017319E-04 (-0.7598358E-04) number of electron 63.9999980 magnetization augmentation part -0.5567521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3281 1.8888 0.9585 0.3589 0.3589 0.1808 0.1396 0.1161 0.0993 0.0677 0.0318 0.0257 0.0213 0.0178 free energy = -0.228167478765E+02 energy without entropy= -0.223638582439E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2400930E-04 (-0.5167768E-04) number of electron 63.9999980 magnetization augmentation part -0.5585562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3432 2.0044 0.8995 0.5081 0.5081 0.1998 0.1784 0.1311 0.1118 0.0987 0.0677 0.0318 0.0257 0.0178 0.0213 free energy = -0.228167718858E+02 energy without entropy= -0.223627912287E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2328711E-04 (-0.3646846E-04) number of electron 63.9999980 magnetization augmentation part -0.5571246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3838 2.2739 0.9670 0.9670 0.4802 0.2506 0.1878 0.0318 0.0257 0.0213 0.0178 0.0677 0.1362 0.1260 0.0986 0.1055 free energy = -0.228167951729E+02 energy without entropy= -0.223639158805E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1306611E-04 (-0.2717352E-04) number of electron 63.9999979 magnetization augmentation part -0.5557695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3919 2.4384 1.0183 1.0183 0.4807 0.2861 0.2137 0.1865 0.0178 0.0213 0.0257 0.0318 0.0677 0.1354 0.1251 0.0982 0.1051 free energy = -0.228167821068E+02 energy without entropy= -0.223641064791E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2023795E-05 (-0.1217842E-04) number of electron 63.9999979 magnetization augmentation part -0.5561346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3856 2.4798 1.0265 1.0265 0.4722 0.3492 0.2418 0.1887 0.0178 0.0213 0.0257 0.0318 0.0677 0.1447 0.1390 0.1197 0.0984 0.1045 free energy = -0.228167800830E+02 energy without entropy= -0.223638305412E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 19) --------------------------------------- eigenvalue-minimisations : 289 total energy-change (2. order) : 0.1725388E-05 (-0.1937095E-05) number of electron 63.9999979 magnetization augmentation part -0.5561346 magnetization free energy = -0.228167783576E+02 energy without entropy= -0.223639424675E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8164 2 -74.0438 3 -74.0123 4 -96.2735 5 -95.7446 6 -96.1586 7 -96.0438 8 -96.4548 9 -95.5324 10 -78.9153 11 -40.6969 12 -40.5518 13 -41.1067 14 -40.5068 15 -40.2360 16 -40.5276 17 -40.5658 18 -40.7474 19 -40.8619 20 -40.5307 21 -40.6443 22 -40.7263 23 -40.8196 24 -40.6281 25 -40.4588 26 -40.2489 27 -40.7608 28 -40.4378 29 -40.2018 E-fermi : -4.7944 XC(G=0): -3.3874 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6546 2.00000 2 -16.2861 2.00000 3 -16.2799 2.00000 4 -16.2259 2.00000 5 -12.6183 2.00000 6 -12.2166 2.00000 7 -11.7564 2.00000 8 -11.7094 2.00000 9 -11.6838 2.00000 10 -11.5580 2.00000 11 -7.2701 2.00000 12 -6.9318 2.00000 13 -5.4050 2.00014 14 -5.3364 2.00086 15 -5.3276 2.00107 16 -5.2366 2.00763 17 -5.1649 2.02500 18 -5.1173 2.04483 19 -5.0514 2.06989 20 -5.0336 2.07065 21 -5.0124 2.06425 22 -4.9948 2.05065 23 -4.9581 1.98916 24 -4.9445 1.95235 25 -4.8894 1.71208 26 -4.8805 1.65924 27 -4.8564 1.49737 28 -4.8442 1.40672 29 -4.8392 1.36871 30 -4.8247 1.25261 31 -4.8119 1.14733 32 -4.7999 1.04622 33 -4.7783 0.86358 34 -4.7709 0.80206 35 -4.7536 0.66270 36 -4.7459 0.60248 37 -4.7398 0.55605 38 -4.7069 0.33226 39 -4.6897 0.23441 40 -4.6873 0.22172 41 -4.6714 0.14663 42 -4.6449 0.04905 43 -4.6388 0.03153 44 -4.6225 -0.00747 45 -4.5966 -0.04793 46 -4.5703 -0.06707 47 -4.5574 -0.07041 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6545 2.00000 2 -16.2861 2.00000 3 -16.2799 2.00000 4 -16.2259 2.00000 5 -12.6183 2.00000 6 -12.2166 2.00000 7 -11.7564 2.00000 8 -11.7094 2.00000 9 -11.6838 2.00000 10 -11.5580 2.00000 11 -7.2701 2.00000 12 -6.9318 2.00000 13 -5.4386 2.00005 14 -5.3392 2.00080 15 -5.2986 2.00211 16 -5.2172 2.01088 17 -5.1728 2.02231 18 -5.0718 2.06448 19 -5.0576 2.06866 20 -5.0464 2.07056 21 -5.0400 2.07091 22 -4.9688 2.01241 23 -4.9355 1.92353 24 -4.9317 1.91006 25 -4.8918 1.72581 26 -4.8800 1.65595 27 -4.8680 1.57863 28 -4.8468 1.42690 29 -4.8391 1.36808 30 -4.8275 1.27604 31 -4.8200 1.21484 32 -4.8064 1.10126 33 -4.7866 0.93412 34 -4.7773 0.85596 35 -4.7644 0.74899 36 -4.7434 0.58315 37 -4.7367 0.53294 38 -4.7316 0.49590 39 -4.7148 0.38169 40 -4.6966 0.27194 41 -4.6686 0.13460 42 -4.6560 0.08591 43 -4.6282 0.00475 44 -4.6064 -0.03546 45 -4.5946 -0.05011 46 -4.5822 -0.06070 47 -4.5601 -0.06999 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6545 2.00000 2 -16.2861 2.00000 3 -16.2799 2.00000 4 -16.2259 2.00000 5 -12.6183 2.00000 6 -12.2166 2.00000 7 -11.7564 2.00000 8 -11.7094 2.00000 9 -11.6838 2.00000 10 -11.5580 2.00000 11 -7.2702 2.00000 12 -6.9317 2.00000 13 -5.3937 2.00019 14 -5.3749 2.00032 15 -5.3288 2.00104 16 -5.1976 2.01518 17 -5.1479 2.03145 18 -5.1033 2.05130 19 -5.0715 2.06457 20 -5.0396 2.07092 21 -5.0268 2.06958 22 -4.9797 2.03144 23 -4.9663 2.00742 24 -4.9360 1.92502 25 -4.8899 1.71456 26 -4.8818 1.66673 27 -4.8690 1.58505 28 -4.8472 1.42994 29 -4.8374 1.35478 30 -4.8243 1.24969 31 -4.8099 1.13053 32 -4.8037 1.07846 33 -4.7738 0.82604 34 -4.7669 0.76981 35 -4.7568 0.68805 36 -4.7409 0.56422 37 -4.7283 0.47273 38 -4.7123 0.36596 39 -4.6973 0.27579 40 -4.6784 0.17804 41 -4.6696 0.13900 42 -4.6520 0.07195 43 -4.6284 0.00534 44 -4.6152 -0.02142 45 -4.6024 -0.04097 46 -4.5816 -0.06110 47 -4.5530 -0.07082 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6544 2.00000 2 -16.2860 2.00000 3 -16.2799 2.00000 4 -16.2259 2.00000 5 -12.6182 2.00000 6 -12.2166 2.00000 7 -11.7564 2.00000 8 -11.7094 2.00000 9 -11.6838 2.00000 10 -11.5580 2.00000 11 -7.2701 2.00000 12 -6.9317 2.00000 13 -5.4198 2.00009 14 -5.3834 2.00025 15 -5.3160 2.00141 16 -5.1683 2.02382 17 -5.1275 2.04017 18 -5.0805 2.06124 19 -5.0639 2.06701 20 -5.0542 2.06939 21 -5.0256 2.06932 22 -4.9886 2.04363 23 -4.9636 2.00168 24 -4.9187 1.85875 25 -4.8976 1.75719 26 -4.8771 1.63766 27 -4.8682 1.57999 28 -4.8509 1.45715 29 -4.8415 1.38656 30 -4.8271 1.27238 31 -4.8203 1.21649 32 -4.8093 1.12522 33 -4.7895 0.95837 34 -4.7689 0.78594 35 -4.7543 0.66807 36 -4.7487 0.62400 37 -4.7455 0.59942 38 -4.7139 0.37597 39 -4.7095 0.34805 40 -4.6885 0.22813 41 -4.6793 0.18258 42 -4.6611 0.10455 43 -4.6320 0.01385 44 -4.6150 -0.02179 45 -4.6014 -0.04228 46 -4.5846 -0.05901 47 -4.5405 -0.07033 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.722 20.082 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.342 0.004 0.001 -10.182 0.006 0.002 0.000 0.000 0.004 -7.344 -0.001 0.006 -10.184 -0.001 -0.000 -0.000 0.001 -0.001 -7.342 0.002 -0.001 -10.180 0.000 0.000 -10.182 0.006 0.002 -13.471 0.010 0.002 0.000 0.000 0.006 -10.184 -0.001 0.010 -13.474 -0.002 -0.000 -0.000 0.002 -0.001 -10.180 0.002 -0.002 -13.469 total augmentation occupancy for first ion, spin component: 1 2.692 -0.321 -0.011 -0.007 0.017 0.000 0.002 -0.003 -0.321 0.043 0.013 -0.001 -0.009 0.000 -0.000 0.001 -0.011 0.013 1.019 0.042 0.012 -0.003 -0.001 -0.001 -0.007 -0.001 0.042 1.012 -0.007 -0.001 -0.005 0.000 0.017 -0.009 0.012 -0.007 1.029 -0.001 0.000 -0.003 0.000 0.000 -0.003 -0.001 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -256.89783 -119.75608 -337.38897 -40.79648 -19.10018 -1.26798 Hartree 308.70321 455.30004 272.28501 -31.12325 -17.51016 7.42500 E(xc) -193.15444 -193.07532 -193.24138 -0.01092 -0.06984 -0.04810 Local -688.56877 -968.12513 -554.47550 75.76786 37.03436 0.55809 n-local 174.26589 167.41869 162.90895 -1.49730 -0.11651 -2.73823 augment -35.17018 -33.54759 -32.20782 0.32180 0.07534 0.72558 Kinetic 666.31943 666.35518 661.52698 -2.67616 1.15621 -3.70434 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -19.0334170 -19.9609138 -15.1234346 -0.0144483 1.4692088 0.9500108 in kB -14.1180135 -14.8059831 -11.2177889 -0.0107170 1.0897838 0.7046694 external PRESSURE = -13.3805952 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.989E+01 -.226E+01 -.192E+01 -.993E+01 0.263E+01 0.172E+01 0.736E-02 -.476E+00 0.335E+00 0.121E-01 -.313E-02 0.211E-02 0.127E+02 0.872E+00 -.867E+01 -.132E+02 -.631E+00 0.866E+01 0.587E+00 -.160E+00 0.125E-01 0.745E-02 0.944E-02 -.693E-02 -.340E+02 -.792E+01 0.166E+01 0.340E+02 0.815E+01 -.179E+01 -.201E+00 -.203E+00 0.150E+00 0.177E-02 0.603E-02 0.535E-02 -.682E+00 0.348E+01 -.100E+02 0.486E+00 -.334E+01 0.108E+02 0.897E-01 -.618E-01 -.107E+01 -.590E-03 -.763E-02 -.551E-02 -.135E+01 0.154E+02 0.183E+01 -.171E+01 -.174E+02 -.104E+01 0.297E+01 0.205E+01 -.818E+00 -.884E-02 -.120E-01 0.701E-02 -.746E+01 -.163E+01 -.836E+01 0.761E+01 0.181E+01 0.838E+01 -.159E+00 -.244E+00 -.568E-01 -.366E-03 -.604E-02 -.196E-02 -.113E+02 0.448E+01 -.718E+01 0.115E+02 -.495E+01 0.760E+01 -.325E+00 0.707E+00 -.550E+00 -.483E-02 -.136E-02 -.995E-02 0.113E+02 0.308E+01 0.160E+01 -.115E+02 -.315E+01 -.156E+01 0.299E+00 0.188E+00 -.978E-01 0.448E-02 -.171E-02 -.130E-02 0.303E+02 -.123E+02 0.886E+01 -.334E+02 0.134E+02 -.826E+01 0.304E+01 -.103E+01 -.604E+00 -.102E-02 0.118E-01 0.943E-02 0.277E+01 0.858E+01 0.116E+02 -.250E+01 -.828E+01 -.116E+02 -.221E+00 -.322E+00 -.685E-02 0.663E-02 0.904E-02 0.665E-02 -.951E+01 0.613E+01 0.726E+01 0.118E+02 -.792E+01 -.762E+01 -.228E+01 0.185E+01 0.420E+00 -.184E-02 0.561E-02 0.134E-02 -.305E+01 -.138E+01 0.198E+01 0.299E+01 0.136E+01 -.192E+01 -.659E-02 0.124E-01 -.940E-02 -.583E-03 0.123E-02 0.134E-02 -.207E+02 -.329E+01 0.641E+01 0.232E+02 0.442E+01 -.709E+01 -.258E+01 -.113E+01 0.730E+00 -.274E-02 -.336E-02 0.186E-02 0.353E+01 -.768E+00 -.202E+01 -.344E+01 0.664E+00 0.203E+01 -.526E-02 0.148E-01 -.186E-01 0.518E-03 0.253E-02 0.584E-04 -.202E+01 -.155E+01 0.304E+00 0.192E+01 0.159E+01 -.307E+00 0.163E-02 0.414E-01 0.772E-01 0.125E-02 0.224E-02 -.987E-03 -.611E+01 -.493E+01 0.258E+01 0.613E+01 0.478E+01 -.257E+01 -.233E-01 0.932E-01 -.651E-02 0.166E-03 0.410E-02 0.122E-02 -.347E+01 -.189E+01 -.366E+01 0.356E+01 0.177E+01 0.368E+01 0.226E-02 -.401E-01 0.542E-01 -.534E-03 0.187E-02 0.174E-03 0.261E+01 -.262E+00 -.264E+01 -.265E+01 0.165E+00 0.259E+01 -.151E-01 0.124E-01 -.101E-01 -.423E-04 0.165E-02 -.293E-03 0.618E+01 -.456E+00 0.154E+01 -.625E+01 0.332E+00 -.156E+01 -.202E-01 -.984E-02 -.827E-02 0.218E-03 -.211E-02 0.219E-03 0.438E+01 -.103E+01 -.210E+01 -.432E+01 0.110E+01 0.204E+01 0.118E-01 -.283E-01 0.195E-01 0.546E-03 -.346E-02 0.143E-02 -.638E+00 -.189E+01 0.996E+00 0.599E+00 0.175E+01 -.104E+01 -.142E-01 -.552E-01 0.135E-01 0.388E-03 -.979E-04 0.457E-03 0.276E+01 -.125E+01 0.360E+01 -.267E+01 0.122E+01 -.335E+01 0.958E-02 -.586E-02 0.253E-01 0.134E-02 -.184E-02 -.986E-03 0.223E+01 -.235E+01 -.441E+01 -.226E+01 0.220E+01 0.430E+01 0.367E-01 0.348E-01 0.341E-02 0.163E-02 0.224E-02 -.319E-02 0.377E+01 0.435E+00 -.272E+01 -.374E+01 -.425E+00 0.261E+01 -.318E-01 -.428E-01 0.989E-02 0.775E-03 -.377E-02 -.215E-04 0.720E+01 0.175E+01 0.695E+00 -.700E+01 -.172E+01 -.675E+00 0.188E-01 0.335E-01 -.756E-01 0.208E-02 0.275E-02 -.168E-02 -.145E+01 0.134E+01 -.967E+00 0.154E+01 -.133E+01 0.100E+01 0.554E-02 0.887E-01 -.595E-02 -.216E-02 0.265E-02 -.132E-02 -.253E+01 -.139E+01 -.313E+01 0.242E+01 0.151E+01 0.308E+01 -.172E-01 -.275E-01 0.271E-01 -.246E-02 -.260E-03 -.103E-02 0.599E+01 -.171E+01 0.491E+01 -.593E+01 0.176E+01 -.488E+01 0.233E-01 -.462E-01 0.318E-01 0.441E-03 0.831E-03 0.129E-02 -.264E+01 0.149E+01 0.336E+01 0.274E+01 -.149E+01 -.328E+01 -.168E-01 -.352E-01 0.991E-02 0.644E-03 -.186E-02 -.414E-03 ----------------------------------------------------------------------------------------------- -.120E+01 -.123E+01 0.141E+01 -.320E-13 -.377E-14 -.444E-15 0.118E+01 0.121E+01 -.141E+01 0.164E-01 0.153E-01 0.435E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.44756 12.08089 6.43360 -0.023360 -0.114869 0.137614 14.69384 7.34243 9.92105 0.109350 0.090439 -0.007587 6.38656 5.42129 5.31716 -0.141904 0.037114 0.021488 1.49323 3.58334 10.47316 -0.106715 0.074816 -0.267214 4.03845 1.10036 5.29629 -0.095585 0.039757 -0.018919 7.82100 2.80117 10.53355 -0.010929 -0.071162 -0.039302 4.07116 -0.25945 10.91071 -0.123514 0.231084 -0.141570 10.59115 0.05863 6.70489 0.138787 0.122914 -0.063204 0.01580 8.67108 3.84539 -0.061996 0.084720 0.010610 2.61835 5.45595 4.46693 0.052574 -0.014498 0.047870 1.21350 7.71765 3.61252 -0.006193 0.070357 0.059386 7.76373 7.91380 1.87595 -0.068201 -0.001447 0.052903 5.41354 1.69003 4.91454 -0.057878 -0.001883 0.047206 12.34428 11.89065 11.65859 0.084056 -0.086432 -0.015485 1.49485 9.05238 0.52842 -0.099679 0.086795 0.073475 4.44363 8.68661 4.06609 -0.010909 -0.055064 0.010313 3.92142 6.84756 8.65099 0.092837 -0.153639 0.077240 10.32963 8.60640 10.29682 -0.046427 -0.082527 -0.062651 14.32751 3.94795 5.41236 -0.096699 -0.134803 -0.024807 13.12051 2.90218 8.29573 0.070819 0.036388 -0.040205 10.30975 4.51308 6.05544 -0.051916 -0.194242 -0.025997 12.05183 2.80211 3.14297 0.094508 -0.042215 0.280104 -0.01732 10.70796 9.62343 0.012869 -0.104873 -0.106028 11.50182 5.10623 10.27690 -0.005031 -0.036508 -0.101316 13.04100 8.49806 6.95985 0.217554 0.066446 -0.057665 7.34652 10.28578 8.54704 0.099713 0.101864 0.029465 7.39886 7.02960 8.90087 -0.133922 0.087240 -0.020210 13.02735 -0.68886 3.26279 0.081098 -0.002078 0.058567 8.26986 1.72403 3.29291 0.086692 -0.033694 0.085919 ----------------------------------------------------------------------------------- total drift: -0.005766 -0.007572 0.002548 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.8167783576 eV energy without entropy= -22.3639424675 energy(sigma->0) = -22.66583306 d Force = 0.2957135E-01[ 0.358E-01, 0.233E-01] d Energy = 0.2938931E-01 0.182E-03 d Force =-0.1693390E+01[-0.175E+01,-0.164E+01] d Ewald =-0.1693237E+01-0.153E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.370E-01 g(Stress)= 0.000E+00 retain information from N= 6 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 37.7928 eigenvalue spectrum of G is 68.1854 68.1854 2.3694 12.2454 37.8858 37.8858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1288562E+00 (-0.2978409E+01) number of electron 63.9999985 magnetization augmentation part -0.5669559 magnetization free energy = -0.226879239177E+02 energy without entropy= -0.222386651710E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.8421868E+00 (-0.2565011E+00) number of electron 63.9999989 magnetization augmentation part -0.3339539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0369 0.0369 free energy = -0.235301107320E+02 energy without entropy= -0.233110384532E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) : 0.7083004E+00 (-0.1342378E+00) number of electron 63.9999978 magnetization augmentation part -0.3641206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0409 0.0588 0.0231 free energy = -0.228218103101E+02 energy without entropy= -0.225017837126E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 4) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) : 0.5243955E-01 (-0.8032057E-01) number of electron 63.9999980 magnetization augmentation part -0.5668771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0761 0.1781 0.0307 0.0196 free energy = -0.227693707578E+02 energy without entropy= -0.223269909771E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 5) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.6027689E-01 (-0.5840106E-01) number of electron 64.0000004 magnetization augmentation part -0.8819513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1184 0.3953 0.0371 0.0206 0.0206 free energy = -0.228296476437E+02 energy without entropy= -0.223450101628E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6288259E-01 (-0.4295570E-01) number of electron 63.9999983 magnetization augmentation part -0.5349837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1233 0.4946 0.0499 0.0322 0.0198 0.0198 free energy = -0.227667650542E+02 energy without entropy= -0.223597243492E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1460157E-01 (-0.3652109E-01) number of electron 63.9999987 magnetization augmentation part -0.4815208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1356 0.5937 0.1168 0.0368 0.0274 0.0194 0.0194 free energy = -0.227813666199E+02 energy without entropy= -0.223395118228E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 8) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3187713E-01 (-0.1472121E-01) number of electron 63.9999984 magnetization augmentation part -0.5358856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1335 0.5955 0.1571 0.0782 0.0375 0.0272 0.0194 0.0194 free energy = -0.227494894944E+02 energy without entropy= -0.223110083599E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1179649E-02 (-0.4144366E-02) number of electron 63.9999984 magnetization augmentation part -0.5409716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1401 0.4960 0.3158 0.1348 0.0709 0.0371 0.0272 0.0194 0.0194 free energy = -0.227483098452E+02 energy without entropy= -0.223026179582E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 10) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1160353E-02 (-0.1535829E-02) number of electron 63.9999985 magnetization augmentation part -0.5360583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1795 0.5784 0.5784 0.1709 0.1155 0.0686 0.0372 0.0272 0.0194 0.0194 free energy = -0.227494701986E+02 energy without entropy= -0.223102347886E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 11) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1793999E-03 (-0.9541703E-03) number of electron 63.9999985 magnetization augmentation part -0.5571022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2527 0.9313 0.9313 0.2477 0.1388 0.1066 0.0685 0.0372 0.0272 0.0194 0.0194 free energy = -0.227492907987E+02 energy without entropy= -0.222970454358E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 12) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1121372E-03 (-0.4969612E-03) number of electron 63.9999985 magnetization augmentation part -0.5610226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2904 1.1620 1.1620 0.2918 0.1790 0.1268 0.1015 0.0684 0.0372 0.0272 0.0194 0.0194 free energy = -0.227491786615E+02 energy without entropy= -0.222988743717E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 13) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) : 0.2662961E-03 (-0.2902750E-03) number of electron 63.9999986 magnetization augmentation part -0.5644491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3000 1.2519 1.2519 0.2771 0.2771 0.1429 0.1271 0.1001 0.0684 0.0372 0.0194 0.0194 0.0272 free energy = -0.227489123654E+02 energy without entropy= -0.222968122635E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 14) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.5608631E-05 (-0.9816854E-04) number of electron 63.9999985 magnetization augmentation part -0.5607042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3071 1.2923 1.2923 0.3494 0.3494 0.1740 0.1465 0.0194 0.0194 0.0272 0.0372 0.0684 0.1174 0.0992 free energy = -0.227489067568E+02 energy without entropy= -0.222977314013E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4862711E-04 (-0.5942413E-04) number of electron 63.9999985 magnetization augmentation part -0.5587306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3370 1.6351 1.1470 0.5196 0.5196 0.2152 0.1667 0.0194 0.0194 0.0272 0.0372 0.0684 0.1311 0.1131 0.0993 free energy = -0.227489553839E+02 energy without entropy= -0.222980964707E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9271724E-04 (-0.7743265E-04) number of electron 63.9999985 magnetization augmentation part -0.5575020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3786 2.2382 0.8743 0.8743 0.5959 0.2566 0.1872 0.0194 0.0194 0.0272 0.0372 0.0684 0.1444 0.1274 0.0993 0.1103 free energy = -0.227490481011E+02 energy without entropy= -0.222988606206E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3926433E-05 (-0.5416189E-04) number of electron 63.9999985 magnetization augmentation part -0.5554943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3747 2.3525 0.9000 0.9000 0.5716 0.2636 0.2034 0.0194 0.0194 0.0272 0.0372 0.0684 0.1561 0.1455 0.1245 0.0996 0.1073 free energy = -0.227490520275E+02 energy without entropy= -0.222992088864E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 18) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) : 0.2569585E-04 (-0.1746214E-04) number of electron 63.9999985 magnetization augmentation part -0.5561040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3871 2.4266 0.9213 0.9213 0.5387 0.5387 0.2630 0.1890 0.0194 0.0194 0.0272 0.0372 0.0684 0.1490 0.1342 0.1196 0.0994 0.1078 free energy = -0.227490263317E+02 energy without entropy= -0.222997186959E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 19) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.9815372E-05 (-0.5638509E-05) number of electron 63.9999985 magnetization augmentation part -0.5561040 magnetization free energy = -0.227490361471E+02 energy without entropy= -0.222997296712E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8230 2 -74.0463 3 -74.0170 4 -96.2719 5 -95.7447 6 -96.1681 7 -96.0425 8 -96.4542 9 -95.5287 10 -78.9192 11 -40.6846 12 -40.5547 13 -41.1297 14 -40.5124 15 -40.2399 16 -40.5264 17 -40.5764 18 -40.7458 19 -40.8609 20 -40.5154 21 -40.6449 22 -40.7298 23 -40.8229 24 -40.6340 25 -40.4566 26 -40.2257 27 -40.7431 28 -40.4607 29 -40.1960 E-fermi : -4.7973 XC(G=0): -3.3896 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6578 2.00000 2 -16.2887 2.00000 3 -16.2832 2.00000 4 -16.2285 2.00000 5 -12.6354 2.00000 6 -12.2043 2.00000 7 -11.7566 2.00000 8 -11.7115 2.00000 9 -11.6857 2.00000 10 -11.5618 2.00000 11 -7.2780 2.00000 12 -6.9256 2.00000 13 -5.3865 2.00025 14 -5.3233 2.00127 15 -5.3126 2.00164 16 -5.2363 2.00810 17 -5.1671 2.02527 18 -5.1203 2.04477 19 -5.0588 2.06905 20 -5.0367 2.07066 21 -5.0123 2.06246 22 -4.9968 2.04968 23 -4.9577 1.98111 24 -4.9495 1.95870 25 -4.8893 1.69465 26 -4.8860 1.67480 27 -4.8561 1.47429 28 -4.8490 1.42144 29 -4.8408 1.35820 30 -4.8290 1.26385 31 -4.8154 1.15243 32 -4.8032 1.04924 33 -4.7800 0.85402 34 -4.7709 0.77839 35 -4.7562 0.65972 36 -4.7498 0.61033 37 -4.7421 0.55183 38 -4.7104 0.33579 39 -4.6940 0.24181 40 -4.6925 0.23400 41 -4.6748 0.14888 42 -4.6445 0.03947 43 -4.6359 0.01622 44 -4.6264 -0.00546 45 -4.5974 -0.05018 46 -4.5766 -0.06561 47 -4.5617 -0.07021 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6577 2.00000 2 -16.2887 2.00000 3 -16.2832 2.00000 4 -16.2285 2.00000 5 -12.6354 2.00000 6 -12.2043 2.00000 7 -11.7566 2.00000 8 -11.7115 2.00000 9 -11.6857 2.00000 10 -11.5618 2.00000 11 -7.2779 2.00000 12 -6.9255 2.00000 13 -5.4239 2.00009 14 -5.3253 2.00121 15 -5.2823 2.00322 16 -5.2174 2.01141 17 -5.1740 2.02287 18 -5.0757 2.06413 19 -5.0628 2.06811 20 -5.0421 2.07092 21 -5.0356 2.07055 22 -4.9740 2.01675 23 -4.9405 1.93068 24 -4.9372 1.91931 25 -4.9001 1.75539 26 -4.8833 1.65812 27 -4.8707 1.57658 28 -4.8498 1.42713 29 -4.8402 1.35363 30 -4.8321 1.28928 31 -4.8201 1.19120 32 -4.8106 1.11156 33 -4.7886 0.92605 34 -4.7797 0.85141 35 -4.7666 0.74341 36 -4.7482 0.59760 37 -4.7401 0.53698 38 -4.7318 0.47682 39 -4.7188 0.38858 40 -4.7005 0.27731 41 -4.6678 0.11957 42 -4.6564 0.07699 43 -4.6323 0.00759 44 -4.6078 -0.03757 45 -4.5956 -0.05200 46 -4.5819 -0.06281 47 -4.5673 -0.06902 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6577 2.00000 2 -16.2887 2.00000 3 -16.2832 2.00000 4 -16.2285 2.00000 5 -12.6353 2.00000 6 -12.2043 2.00000 7 -11.7566 2.00000 8 -11.7115 2.00000 9 -11.6857 2.00000 10 -11.5618 2.00000 11 -7.2780 2.00000 12 -6.9255 2.00000 13 -5.3769 2.00033 14 -5.3614 2.00049 15 -5.3138 2.00159 16 -5.2002 2.01526 17 -5.1462 2.03332 18 -5.1083 2.05030 19 -5.0713 2.06563 20 -5.0388 2.07082 21 -5.0336 2.07029 22 -4.9831 2.03206 23 -4.9685 2.00593 24 -4.9380 1.92214 25 -4.8931 1.71668 26 -4.8821 1.65056 27 -4.8695 1.56901 28 -4.8499 1.42834 29 -4.8407 1.35738 30 -4.8273 1.25006 31 -4.8153 1.15151 32 -4.8058 1.07112 33 -4.7754 0.81516 34 -4.7703 0.77356 35 -4.7610 0.69816 36 -4.7427 0.55599 37 -4.7320 0.47848 38 -4.7161 0.37131 39 -4.7026 0.28928 40 -4.6806 0.17498 41 -4.6725 0.13864 42 -4.6526 0.06419 43 -4.6295 0.00120 44 -4.6182 -0.02129 45 -4.6043 -0.04221 46 -4.5869 -0.05943 47 -4.5597 -0.07048 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6576 2.00000 2 -16.2886 2.00000 3 -16.2831 2.00000 4 -16.2285 2.00000 5 -12.6353 2.00000 6 -12.2043 2.00000 7 -11.7566 2.00000 8 -11.7115 2.00000 9 -11.6857 2.00000 10 -11.5619 2.00000 11 -7.2779 2.00000 12 -6.9255 2.00000 13 -5.4023 2.00016 14 -5.3767 2.00033 15 -5.2976 2.00230 16 -5.1708 2.02395 17 -5.1252 2.04253 18 -5.0827 2.06151 19 -5.0640 2.06781 20 -5.0558 2.06963 21 -5.0238 2.06795 22 -4.9893 2.04085 23 -4.9674 2.00358 24 -4.9235 1.86659 25 -4.9018 1.76398 26 -4.8808 1.64272 27 -4.8716 1.58307 28 -4.8552 1.46754 29 -4.8453 1.39344 30 -4.8298 1.27083 31 -4.8210 1.19865 32 -4.8124 1.12657 33 -4.7927 0.96035 34 -4.7732 0.79752 35 -4.7588 0.68003 36 -4.7519 0.62648 37 -4.7479 0.59544 38 -4.7183 0.38517 39 -4.7127 0.34978 40 -4.6930 0.23626 41 -4.6794 0.16947 42 -4.6614 0.09478 43 -4.6360 0.01646 44 -4.6149 -0.02691 45 -4.6034 -0.04337 46 -4.5871 -0.05929 47 -4.5447 -0.07048 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.723 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.183 0.006 0.001 0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001 -0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181 0.000 0.000 -10.183 0.006 0.001 -13.474 0.010 0.002 0.000 0.000 0.006 -10.185 -0.001 0.010 -13.476 -0.002 -0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.002 -13.471 total augmentation occupancy for first ion, spin component: 1 2.689 -0.320 -0.011 -0.006 0.016 0.000 0.002 -0.003 -0.320 0.043 0.014 -0.001 -0.008 -0.000 -0.000 0.001 -0.011 0.014 1.020 0.042 0.010 -0.003 -0.001 -0.001 -0.006 -0.001 0.042 1.012 -0.008 -0.001 -0.005 0.000 0.016 -0.008 0.010 -0.008 1.035 -0.001 0.000 -0.003 0.000 -0.000 -0.003 -0.001 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -257.25199 -124.24402 -336.39588 -41.13584 -18.93069 -0.98337 Hartree 308.34483 450.95654 272.95323 -31.32498 -17.16251 7.71040 E(xc) -193.16388 -193.08316 -193.24551 -0.01109 -0.06855 -0.04599 Local -688.08581 -959.24253 -556.06389 76.13487 36.78027 -0.10344 n-local 174.35878 167.42884 162.92875 -1.35130 -0.21722 -2.70931 augment -35.19145 -33.54037 -32.20538 0.28894 0.10434 0.71871 Kinetic 666.53576 666.44239 661.45252 -2.66047 0.95688 -3.71750 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.9844633 -19.8130193 -15.1068607 -0.0598687 1.4625231 0.8695052 in kB -14.0817022 -14.6962826 -11.2054953 -0.0444075 1.0848247 0.6449544 external PRESSURE = -13.3278267 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.940E+01 -.269E+01 -.209E+01 -.938E+01 0.308E+01 0.193E+01 -.861E-01 -.516E+00 0.314E+00 0.589E-02 -.937E-03 -.150E-01 0.125E+02 0.688E+00 -.838E+01 -.130E+02 -.484E+00 0.832E+01 0.623E+00 -.824E-01 0.617E-01 0.178E-02 -.526E-02 0.629E-02 -.337E+02 -.794E+01 0.148E+01 0.338E+02 0.816E+01 -.161E+01 -.187E+00 -.182E+00 0.165E+00 -.174E-01 0.858E-02 -.982E-02 -.721E+00 0.372E+01 -.943E+01 0.523E+00 -.358E+01 0.102E+02 0.811E-01 -.815E-01 -.105E+01 0.517E-02 0.600E-02 0.987E-02 -.642E+00 0.158E+02 0.109E+01 -.238E+01 -.177E+02 -.155E+00 0.289E+01 0.200E+01 -.927E+00 0.152E-01 -.336E-02 -.103E-01 -.722E+01 -.174E+01 -.813E+01 0.737E+01 0.189E+01 0.813E+01 -.148E+00 -.213E+00 -.367E-01 -.459E-02 0.137E-02 0.795E-02 -.109E+02 0.459E+01 -.635E+01 0.110E+02 -.507E+01 0.672E+01 -.245E+00 0.736E+00 -.535E+00 0.484E-02 -.701E-02 0.143E-01 0.112E+02 0.304E+01 0.143E+01 -.113E+02 -.306E+01 -.150E+01 0.165E+00 0.131E+00 0.486E-01 -.779E-02 -.237E-02 -.299E-02 0.301E+02 -.122E+02 0.888E+01 -.332E+02 0.134E+02 -.836E+01 0.306E+01 -.109E+01 -.511E+00 0.119E-01 -.962E-02 -.114E-01 0.270E+01 0.873E+01 0.111E+02 -.241E+01 -.840E+01 -.111E+02 -.270E+00 -.364E+00 -.601E-02 0.130E-01 0.534E-02 -.793E-02 -.966E+01 0.599E+01 0.712E+01 0.119E+02 -.773E+01 -.744E+01 -.228E+01 0.183E+01 0.399E+00 0.459E-02 -.376E-04 -.233E-02 -.302E+01 -.134E+01 0.196E+01 0.297E+01 0.133E+01 -.190E+01 -.688E-02 0.125E-01 -.968E-02 -.432E-02 0.431E-03 0.135E-02 -.206E+02 -.340E+01 0.636E+01 0.232E+02 0.458E+01 -.708E+01 -.260E+01 -.115E+01 0.741E+00 -.358E-02 -.240E-02 -.129E-02 0.334E+01 -.629E+00 -.176E+01 -.327E+01 0.537E+00 0.181E+01 -.686E-02 0.150E-01 -.149E-01 0.190E-02 -.705E-03 -.429E-03 -.204E+01 -.161E+01 0.440E+00 0.193E+01 0.165E+01 -.437E+00 0.964E-03 0.403E-01 0.788E-01 0.190E-02 -.486E-03 -.990E-03 -.602E+01 -.489E+01 0.251E+01 0.604E+01 0.475E+01 -.249E+01 -.221E-01 0.932E-01 -.684E-02 0.386E-03 0.938E-03 -.135E-02 -.345E+01 -.193E+01 -.363E+01 0.353E+01 0.181E+01 0.365E+01 0.225E-02 -.391E-01 0.541E-01 0.182E-03 0.223E-02 0.548E-04 0.260E+01 -.282E+00 -.261E+01 -.264E+01 0.180E+00 0.256E+01 -.147E-01 0.118E-01 -.105E-01 0.199E-02 -.128E-02 0.755E-03 0.633E+01 -.265E+00 0.136E+01 -.639E+01 0.154E+00 -.142E+01 -.193E-01 -.735E-02 -.156E-01 0.457E-03 0.189E-02 -.109E-02 0.424E+01 -.103E+01 -.204E+01 -.419E+01 0.108E+01 0.201E+01 0.104E-01 -.292E-01 0.239E-01 -.143E-02 0.392E-02 0.162E-02 -.696E+00 -.180E+01 0.100E+01 0.653E+00 0.167E+01 -.103E+01 -.143E-01 -.534E-01 0.136E-01 -.496E-03 -.889E-04 -.140E-02 0.280E+01 -.122E+01 0.343E+01 -.270E+01 0.119E+01 -.318E+01 0.114E-01 -.352E-02 0.241E-01 -.870E-03 0.518E-03 -.151E-02 0.213E+01 -.244E+01 -.440E+01 -.215E+01 0.228E+01 0.427E+01 0.338E-01 0.309E-01 0.122E-03 0.442E-03 -.419E-02 0.562E-02 0.360E+01 0.346E+00 -.266E+01 -.359E+01 -.346E+00 0.255E+01 -.347E-01 -.437E-01 0.101E-01 0.310E-02 0.961E-03 0.143E-02 0.718E+01 0.180E+01 0.557E+00 -.697E+01 -.177E+01 -.565E+00 0.228E-01 0.330E-01 -.794E-01 0.987E-03 -.238E-02 0.356E-02 -.125E+01 0.152E+01 -.979E+00 0.138E+01 -.145E+01 0.998E+00 0.106E-01 0.944E-01 -.873E-02 -.554E-02 -.206E-02 0.254E-03 -.249E+01 -.158E+01 -.314E+01 0.238E+01 0.164E+01 0.309E+01 -.171E-01 -.348E-01 0.284E-01 -.439E-02 0.188E-02 -.522E-03 0.603E+01 -.168E+01 0.484E+01 -.596E+01 0.172E+01 -.483E+01 0.249E-01 -.458E-01 0.271E-01 -.848E-03 0.505E-04 -.332E-02 -.264E+01 0.146E+01 0.323E+01 0.275E+01 -.146E+01 -.316E+01 -.178E-01 -.335E-01 0.934E-02 -.305E-02 0.333E-03 0.196E-03 ----------------------------------------------------------------------------------------------- -.975E+00 -.107E+01 0.123E+01 0.266E-13 -.120E-13 -.124E-13 0.964E+00 0.106E+01 -.121E+01 0.194E-01 -.776E-02 -.184E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39120 12.07347 6.40032 -0.061457 -0.131070 0.136064 14.70379 7.33322 9.92063 0.121673 0.116966 0.002501 6.38045 5.43842 5.32462 -0.137073 0.045154 0.029462 1.50883 3.56753 10.51666 -0.111191 0.069664 -0.269270 4.05373 1.10108 5.29251 -0.121306 0.029810 0.000449 7.84089 2.81966 10.54529 -0.004425 -0.061427 -0.032942 4.13478 -0.25605 10.99016 -0.091743 0.247841 -0.144322 10.57435 0.05291 6.73178 0.090109 0.106650 -0.015713 0.01564 8.66092 3.82648 -0.048845 0.048328 0.005005 2.60860 5.44446 4.46770 0.029354 -0.028801 0.048406 1.22122 7.71103 3.60467 -0.028301 0.087161 0.075436 7.76930 7.91381 1.87110 -0.068789 -0.000044 0.051752 5.42144 1.69408 4.90794 -0.008700 0.017778 0.018722 12.30604 11.95713 11.72636 0.070760 -0.077943 0.027178 1.50056 9.04787 0.52339 -0.104576 0.079382 0.080086 4.45336 8.68849 4.06700 -0.002113 -0.051389 0.010528 3.90088 6.85186 8.64374 0.086580 -0.151196 0.077140 10.34343 8.60790 10.30512 -0.046329 -0.090781 -0.062734 14.33303 3.96869 5.35300 -0.076117 -0.115673 -0.079553 13.12578 2.88602 8.34766 0.057259 0.020055 0.000391 10.30480 4.53910 6.05880 -0.058124 -0.179764 -0.021041 12.05306 2.81037 3.09711 0.109096 -0.029080 0.274933 -0.05068 10.69461 9.59732 0.016515 -0.133140 -0.128811 11.48079 5.11320 10.29185 -0.022472 -0.042914 -0.097984 13.04598 8.45305 6.90996 0.230784 0.068403 -0.084021 7.36500 10.32356 8.53196 0.132744 0.157735 0.010587 7.40326 6.98985 8.90099 -0.130810 0.029471 -0.018308 13.02139 -0.69960 3.24594 0.094783 -0.000859 0.026900 8.26850 1.70224 3.27690 0.082715 -0.030320 0.079159 ----------------------------------------------------------------------------------- total drift: 0.007891 -0.016302 0.000157 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.7490361471 eV energy without entropy= -22.2997296712 energy(sigma->0) = -22.59926732 d Force =-0.6783764E-01[-0.545E-01,-0.812E-01] d Energy =-0.6774221E-01-0.954E-04 d Force = 0.3849698E+01[ 0.372E+01, 0.398E+01] d Ewald = 0.3849014E+01 0.683E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.376E-01 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 124.0708 eigenvalue spectrum of G is685.5129 2.3907 11.5080 44.9262 44.9262 39.6159 39.6159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1311434E+00 (-0.2147647E+01) number of electron 64.0000001 magnetization augmentation part -0.5456225 magnetization free energy = -0.226178829748E+02 energy without entropy= -0.221626880212E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2127732E+00 (-0.8777498E-01) number of electron 64.0000006 magnetization augmentation part -0.7803559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0289 0.0289 free energy = -0.228306561786E+02 energy without entropy= -0.224355035844E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1564824E+00 (-0.6840210E-01) number of electron 64.0000000 magnetization augmentation part -0.5744133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0862 0.1516 0.0207 free energy = -0.226741738124E+02 energy without entropy= -0.222240023390E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4163064E-01 (-0.4025807E-01) number of electron 63.9999996 magnetization augmentation part -0.3486815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1204 0.3079 0.0341 0.0192 free energy = -0.227158044573E+02 energy without entropy= -0.223282767297E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4903199E-01 (-0.2799863E-01) number of electron 64.0000007 magnetization augmentation part -0.5974912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1271 0.3965 0.0667 0.0189 0.0264 free energy = -0.226667724648E+02 energy without entropy= -0.222048011986E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 6) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.4367894E-01 (-0.3372798E-01) number of electron 63.9999992 magnetization augmentation part -0.6133646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1622 0.6163 0.1244 0.0311 0.0185 0.0206 free energy = -0.227104514096E+02 energy without entropy= -0.222854102722E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.5307694E-01 (-0.1763163E-01) number of electron 64.0000003 magnetization augmentation part -0.6211945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1434 0.6284 0.1270 0.0337 0.0324 0.0203 0.0185 free energy = -0.226573744712E+02 energy without entropy= -0.221774358746E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 8) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3981587E-02 (-0.7153529E-02) number of electron 63.9999999 magnetization augmentation part -0.5312263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1462 0.6047 0.2041 0.1216 0.0315 0.0228 0.0184 0.0200 free energy = -0.226613560581E+02 energy without entropy= -0.222175243141E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 9) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1964906E-02 (-0.2572214E-02) number of electron 64.0000001 magnetization augmentation part -0.5525957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1669 0.4901 0.4901 0.1430 0.1191 0.0314 0.0230 0.0184 0.0200 free energy = -0.226593911518E+02 energy without entropy= -0.222069807392E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2022844E-02 (-0.8526248E-03) number of electron 64.0000001 magnetization augmentation part -0.5532850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2043 0.6805 0.6805 0.1741 0.1228 0.0877 0.0314 0.0230 0.0184 0.0200 free energy = -0.226614139961E+02 energy without entropy= -0.222055351129E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2689155E-03 (-0.8450313E-03) number of electron 64.0000001 magnetization augmentation part -0.5466836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2358 0.8678 0.8678 0.2069 0.1375 0.1143 0.0711 0.0314 0.0230 0.0184 0.0200 free energy = -0.226611450806E+02 energy without entropy= -0.222080687791E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 12) --------------------------------------- eigenvalue-minimisations : 697 total energy-change (2. order) : 0.7029270E-03 (-0.4345304E-03) number of electron 64.0000001 magnetization augmentation part -0.5539393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2714 1.0585 1.0585 0.2784 0.1921 0.1279 0.1086 0.0686 0.0314 0.0230 0.0184 0.0200 free energy = -0.226604421536E+02 energy without entropy= -0.222047956527E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7087590E-04 (-0.1728296E-03) number of electron 64.0000001 magnetization augmentation part -0.5540849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3133 1.2744 1.2744 0.4394 0.2342 0.1456 0.1257 0.1054 0.0680 0.0314 0.0230 0.0184 0.0200 free energy = -0.226603712777E+02 energy without entropy= -0.222049912759E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.7336037E-04 (-0.1081870E-03) number of electron 64.0000001 magnetization augmentation part -0.5578823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3345 1.8658 0.9907 0.5261 0.2644 0.1767 0.1369 0.1229 0.1041 0.0679 0.0314 0.0230 0.0184 0.0200 free energy = -0.226604446381E+02 energy without entropy= -0.222029103548E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 15) --------------------------------------- eigenvalue-minimisations : 697 total energy-change (2. order) : 0.3293963E-04 (-0.5317336E-04) number of electron 64.0000001 magnetization augmentation part -0.5570180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3374 1.9994 0.9524 0.5541 0.3213 0.2144 0.1681 0.1269 0.1230 0.1034 0.0679 0.0314 0.0184 0.0200 0.0230 free energy = -0.226604116985E+02 energy without entropy= -0.222051132567E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 16) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.8917777E-07 (-0.3332695E-04) number of electron 64.0000001 magnetization augmentation part -0.5585800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3576 2.1285 0.8091 0.8091 0.5279 0.2601 0.1770 0.1489 0.1248 0.1144 0.1034 0.0679 0.0314 0.0184 0.0200 0.0230 free energy = -0.226604116093E+02 energy without entropy= -0.222033958119E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 17) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.2449030E-04 (-0.2492912E-04) number of electron 64.0000001 magnetization augmentation part -0.5560083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3831 2.2724 1.0274 1.0274 0.5462 0.2781 0.1863 0.1673 0.0314 0.0184 0.0200 0.0230 0.0679 0.1303 0.1240 0.1080 0.1016 free energy = -0.226604360996E+02 energy without entropy= -0.222046585593E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 18) --------------------------------------- eigenvalue-minimisations : 499 total energy-change (2. order) : 0.2198024E-04 (-0.1308862E-04) number of electron 64.0000001 magnetization augmentation part -0.5559635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3900 2.3569 1.1099 1.1099 0.5440 0.3133 0.2318 0.1972 0.0314 0.0230 0.0184 0.0200 0.1489 0.0679 0.1292 0.1225 0.1053 0.1007 free energy = -0.226604141194E+02 energy without entropy= -0.222044369540E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 19) --------------------------------------- eigenvalue-minimisations : 277 total energy-change (2. order) : 0.1685799E-05 (-0.3043043E-05) number of electron 64.0000001 magnetization augmentation part -0.5559635 magnetization free energy = -0.226604124336E+02 energy without entropy= -0.222045440127E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8228 2 -74.0415 3 -74.0106 4 -96.2774 5 -95.7390 6 -96.1631 7 -96.0508 8 -96.4515 9 -95.5374 10 -78.9170 11 -40.6715 12 -40.5531 13 -41.1576 14 -40.5176 15 -40.2264 16 -40.5144 17 -40.5749 18 -40.7440 19 -40.8642 20 -40.5204 21 -40.6456 22 -40.7192 23 -40.8056 24 -40.6399 25 -40.4541 26 -40.2347 27 -40.7433 28 -40.4632 29 -40.1976 E-fermi : -4.7973 XC(G=0): -3.3908 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6572 2.00000 2 -16.2867 2.00000 3 -16.2810 2.00000 4 -16.2293 2.00000 5 -12.6514 2.00000 6 -12.2023 2.00000 7 -11.7558 2.00000 8 -11.7139 2.00000 9 -11.6857 2.00000 10 -11.5685 2.00000 11 -7.2820 2.00000 12 -6.9240 2.00000 13 -5.3805 2.00030 14 -5.3220 2.00131 15 -5.3056 2.00192 16 -5.2278 2.00947 17 -5.1625 2.02691 18 -5.1182 2.04575 19 -5.0555 2.06969 20 -5.0332 2.07025 21 -5.0100 2.06101 22 -4.9916 2.04381 23 -4.9583 1.98242 24 -4.9498 1.95949 25 -4.8885 1.68967 26 -4.8856 1.67253 27 -4.8580 1.48814 28 -4.8479 1.41314 29 -4.8402 1.35388 30 -4.8288 1.26307 31 -4.8157 1.15430 32 -4.8043 1.05885 33 -4.7798 0.85184 34 -4.7726 0.79243 35 -4.7576 0.67079 36 -4.7497 0.60915 37 -4.7407 0.54135 38 -4.7106 0.33682 39 -4.6930 0.23664 40 -4.6911 0.22661 41 -4.6740 0.14522 42 -4.6440 0.03791 43 -4.6402 0.02741 44 -4.6285 -0.00093 45 -4.6023 -0.04471 46 -4.5840 -0.06147 47 -4.5676 -0.06893 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6571 2.00000 2 -16.2867 2.00000 3 -16.2810 2.00000 4 -16.2293 2.00000 5 -12.6514 2.00000 6 -12.2022 2.00000 7 -11.7558 2.00000 8 -11.7139 2.00000 9 -11.6857 2.00000 10 -11.5686 2.00000 11 -7.2819 2.00000 12 -6.9239 2.00000 13 -5.4193 2.00010 14 -5.3241 2.00125 15 -5.2714 2.00405 16 -5.2101 2.01293 17 -5.1697 2.02433 18 -5.0710 2.06573 19 -5.0585 2.06911 20 -5.0463 2.07080 21 -5.0333 2.07026 22 -4.9729 2.01465 23 -4.9404 1.93033 24 -4.9341 1.90804 25 -4.8989 1.74862 26 -4.8822 1.65171 27 -4.8690 1.56518 28 -4.8501 1.42954 29 -4.8404 1.35490 30 -4.8315 1.28483 31 -4.8229 1.21412 32 -4.8090 1.09823 33 -4.7893 0.93211 34 -4.7777 0.83505 35 -4.7662 0.74009 36 -4.7474 0.59136 37 -4.7384 0.52459 38 -4.7334 0.48852 39 -4.7180 0.38346 40 -4.6994 0.27129 41 -4.6689 0.12394 42 -4.6579 0.08207 43 -4.6347 0.01325 44 -4.6111 -0.03290 45 -4.5994 -0.04801 46 -4.5882 -0.05852 47 -4.5712 -0.06784 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6571 2.00000 2 -16.2867 2.00000 3 -16.2810 2.00000 4 -16.2293 2.00000 5 -12.6514 2.00000 6 -12.2022 2.00000 7 -11.7558 2.00000 8 -11.7139 2.00000 9 -11.6857 2.00000 10 -11.5685 2.00000 11 -7.2820 2.00000 12 -6.9239 2.00000 13 -5.3710 2.00038 14 -5.3499 2.00066 15 -5.3168 2.00148 16 -5.1953 2.01651 17 -5.1445 2.03401 18 -5.1062 2.05129 19 -5.0679 2.06669 20 -5.0383 2.07079 21 -5.0276 2.06909 22 -4.9761 2.02063 23 -4.9599 1.98648 24 -4.9379 1.92163 25 -4.8947 1.72562 26 -4.8825 1.65320 27 -4.8713 1.58085 28 -4.8481 1.41447 29 -4.8423 1.37025 30 -4.8249 1.23065 31 -4.8139 1.13958 32 -4.8078 1.08835 33 -4.7752 0.81394 34 -4.7702 0.77251 35 -4.7585 0.67778 36 -4.7420 0.55122 37 -4.7349 0.49925 38 -4.7178 0.38242 39 -4.7025 0.28869 40 -4.6831 0.18681 41 -4.6722 0.13749 42 -4.6545 0.07057 43 -4.6303 0.00299 44 -4.6213 -0.01565 45 -4.6099 -0.03463 46 -4.5905 -0.05667 47 -4.5607 -0.07036 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6570 2.00000 2 -16.2867 2.00000 3 -16.2809 2.00000 4 -16.2293 2.00000 5 -12.6514 2.00000 6 -12.2022 2.00000 7 -11.7558 2.00000 8 -11.7139 2.00000 9 -11.6857 2.00000 10 -11.5686 2.00000 11 -7.2819 2.00000 12 -6.9239 2.00000 13 -5.3988 2.00018 14 -5.3667 2.00043 15 -5.2975 2.00231 16 -5.1642 2.02628 17 -5.1225 2.04375 18 -5.0792 2.06284 19 -5.0601 2.06876 20 -5.0567 2.06948 21 -5.0231 2.06769 22 -4.9808 2.02857 23 -4.9609 1.98898 24 -4.9229 1.86404 25 -4.9031 1.77106 26 -4.8815 1.64731 27 -4.8710 1.57874 28 -4.8526 1.44840 29 -4.8443 1.38523 30 -4.8308 1.27924 31 -4.8216 1.20398 32 -4.8120 1.12375 33 -4.7916 0.95115 34 -4.7739 0.80284 35 -4.7578 0.67292 36 -4.7504 0.61505 37 -4.7476 0.59318 38 -4.7168 0.37563 39 -4.7135 0.35517 40 -4.6940 0.24180 41 -4.6824 0.18341 42 -4.6611 0.09377 43 -4.6388 0.02368 44 -4.6195 -0.01893 45 -4.6096 -0.03514 46 -4.5900 -0.05704 47 -4.5474 -0.07073 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.723 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.723 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.183 0.006 0.001 0.000 0.000 0.004 -7.345 -0.001 0.006 -10.185 -0.001 -0.000 -0.000 0.001 -0.001 -7.342 0.001 -0.001 -10.181 0.000 0.000 -10.183 0.006 0.001 -13.473 0.010 0.002 0.000 0.000 0.006 -10.185 -0.001 0.010 -13.476 -0.002 -0.000 -0.000 0.001 -0.001 -10.181 0.002 -0.002 -13.471 total augmentation occupancy for first ion, spin component: 1 2.690 -0.320 -0.011 -0.006 0.017 0.000 0.002 -0.003 -0.320 0.043 0.013 -0.001 -0.008 -0.000 -0.000 0.001 -0.011 0.013 1.018 0.041 0.011 -0.003 -0.001 -0.001 -0.006 -0.001 0.041 1.009 -0.007 -0.001 -0.005 0.000 0.017 -0.008 0.011 -0.007 1.031 -0.001 0.000 -0.003 0.000 -0.000 -0.003 -0.001 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.001 -0.005 0.000 -0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -258.13641 -124.87830 -336.92139 -41.07923 -18.99861 -1.96101 Hartree 307.59273 450.06780 272.49762 -31.09710 -17.05743 7.02000 E(xc) -193.17736 -193.09693 -193.26630 -0.01449 -0.06908 -0.04904 Local -686.14594 -957.94716 -555.20127 75.81606 36.62822 1.66077 n-local 174.17894 167.51990 162.95299 -1.31158 -0.20317 -2.86808 augment -35.14391 -33.57340 -32.22130 0.27698 0.09803 0.75891 Kinetic 666.49269 666.67432 661.73902 -2.57964 1.06395 -3.56744 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.8699671 -19.7644743 -14.9513470 0.0109973 1.4618992 0.9941111 in kB -13.9967747 -14.6602744 -11.0901431 0.0081572 1.0843620 0.7373807 external PRESSURE = -13.2490641 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.969E+01 -.236E+01 -.220E+01 -.970E+01 0.272E+01 0.204E+01 -.483E-01 -.479E+00 0.289E+00 0.674E-02 0.327E-02 -.965E-02 0.126E+02 -.103E-01 -.800E+01 -.131E+02 0.392E+00 0.792E+01 0.614E+00 -.358E+00 0.107E+00 -.519E-02 -.152E-01 0.776E-03 -.328E+02 -.792E+01 0.164E+01 0.328E+02 0.817E+01 -.179E+01 -.954E-01 -.201E+00 0.187E+00 -.170E-03 -.669E-02 -.197E-02 -.100E+01 0.409E+01 -.923E+01 0.826E+00 -.402E+01 0.999E+01 0.321E-01 0.595E-01 -.103E+01 0.132E-01 -.658E-02 0.655E-02 -.680E+00 0.157E+02 0.797E+00 -.227E+01 -.177E+02 0.227E+00 0.274E+01 0.195E+01 -.989E+00 0.947E-02 0.158E-02 0.638E-04 -.719E+01 -.177E+01 -.808E+01 0.735E+01 0.194E+01 0.808E+01 -.170E+00 -.241E+00 -.269E-01 -.339E-02 0.712E-03 0.444E-03 -.107E+02 0.455E+01 -.618E+01 0.109E+02 -.500E+01 0.657E+01 -.234E+00 0.666E+00 -.531E+00 0.107E-01 0.243E-02 0.122E-02 0.109E+02 0.305E+01 0.144E+01 -.110E+02 -.306E+01 -.153E+01 0.217E+00 0.873E-01 0.960E-01 -.110E-01 0.301E-02 -.217E-04 0.301E+02 -.128E+02 0.865E+01 -.331E+02 0.139E+02 -.809E+01 0.306E+01 -.116E+01 -.594E+00 0.467E-02 0.765E-03 0.252E-02 0.185E+01 0.902E+01 0.106E+02 -.148E+01 -.872E+01 -.106E+02 -.397E+00 -.337E+00 -.148E-01 0.774E-02 0.198E-02 -.845E-02 -.945E+01 0.592E+01 0.716E+01 0.117E+02 -.768E+01 -.748E+01 -.226E+01 0.185E+01 0.399E+00 0.327E-02 -.224E-02 0.641E-03 -.300E+01 -.134E+01 0.193E+01 0.294E+01 0.132E+01 -.187E+01 -.706E-02 0.126E-01 -.998E-02 -.116E-02 -.143E-03 -.109E-02 -.206E+02 -.358E+01 0.656E+01 0.232E+02 0.481E+01 -.734E+01 -.261E+01 -.118E+01 0.774E+00 0.399E-02 0.788E-03 -.745E-03 0.331E+01 -.593E+00 -.182E+01 -.322E+01 0.496E+00 0.185E+01 -.628E-02 0.143E-01 -.177E-01 -.247E-02 0.279E-03 0.713E-03 -.200E+01 -.162E+01 0.608E+00 0.189E+01 0.167E+01 -.589E+00 0.544E-03 0.414E-01 0.811E-01 0.304E-02 0.122E-02 0.154E-02 -.604E+01 -.473E+01 0.245E+01 0.605E+01 0.460E+01 -.243E+01 -.234E-01 0.946E-01 -.693E-02 0.131E-02 -.176E-02 -.195E-03 -.346E+01 -.191E+01 -.355E+01 0.353E+01 0.180E+01 0.357E+01 0.218E-02 -.372E-01 0.538E-01 0.387E-02 -.706E-03 -.394E-03 0.258E+01 -.274E+00 -.263E+01 -.261E+01 0.179E+00 0.257E+01 -.150E-01 0.132E-01 -.110E-01 -.337E-02 -.766E-03 0.528E-03 0.651E+01 -.146E+00 0.130E+01 -.652E+01 0.548E-01 -.134E+01 -.161E-01 -.554E-02 -.116E-01 -.360E-03 -.991E-03 -.210E-02 0.419E+01 -.996E+00 -.203E+01 -.415E+01 0.104E+01 0.199E+01 0.597E-02 -.306E-01 0.203E-01 -.213E-02 -.573E-03 0.146E-03 -.783E+00 -.173E+01 0.991E+00 0.731E+00 0.162E+01 -.103E+01 -.144E-01 -.514E-01 0.130E-01 -.198E-02 -.186E-02 0.422E-04 0.272E+01 -.121E+01 0.328E+01 -.265E+01 0.115E+01 -.306E+01 0.836E-02 -.583E-02 0.208E-01 -.164E-02 0.135E-03 0.572E-03 0.214E+01 -.216E+01 -.431E+01 -.216E+01 0.204E+01 0.419E+01 0.342E-01 0.364E-01 0.111E-02 0.118E-02 0.174E-02 -.191E-02 0.379E+01 0.437E+00 -.265E+01 -.375E+01 -.421E+00 0.255E+01 -.315E-01 -.418E-01 0.959E-02 -.567E-02 -.124E-02 0.757E-03 0.700E+01 0.171E+01 0.574E+00 -.682E+01 -.167E+01 -.569E+00 0.183E-01 0.358E-01 -.756E-01 -.587E-03 0.130E-02 -.156E-02 -.126E+01 0.147E+01 -.953E+00 0.138E+01 -.141E+01 0.976E+00 0.944E-02 0.934E-01 -.751E-02 0.303E-03 0.114E-02 0.827E-03 -.243E+01 -.151E+01 -.313E+01 0.232E+01 0.159E+01 0.308E+01 -.166E-01 -.326E-01 0.282E-01 -.516E-03 -.119E-02 0.162E-02 0.599E+01 -.160E+01 0.477E+01 -.593E+01 0.166E+01 -.476E+01 0.230E-01 -.433E-01 0.277E-01 -.400E-03 0.591E-03 0.659E-03 -.270E+01 0.149E+01 0.320E+01 0.280E+01 -.148E+01 -.314E+01 -.190E-01 -.328E-01 0.785E-02 -.110E-02 -.335E-03 0.121E-03 ----------------------------------------------------------------------------------------------- -.830E+00 -.734E+00 0.123E+01 -.133E-14 -.577E-14 0.711E-14 0.804E+00 0.731E+00 -.121E+01 0.282E-01 -.193E-01 -.835E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.41063 12.09065 6.38434 -0.047441 -0.115700 0.125506 14.69173 7.28329 9.92739 0.121647 0.009774 0.020672 6.41152 5.42839 5.32207 -0.096708 0.037285 0.038962 1.51203 3.57584 10.54469 -0.132374 0.121943 -0.260757 4.06446 1.09183 5.30085 -0.196045 -0.029535 0.035487 7.83016 2.81234 10.54473 -0.011209 -0.070277 -0.031585 4.14061 -0.28096 10.99963 -0.090554 0.221104 -0.142351 10.56608 0.04684 6.74946 0.108481 0.086242 -0.002979 0.02854 8.65913 3.81887 0.014065 0.024605 -0.029427 2.58961 5.44690 4.46251 -0.021137 -0.025856 0.044188 1.22529 7.69590 3.59619 -0.047088 0.091045 0.076889 7.77699 7.91350 1.86598 -0.066760 0.000003 0.050053 5.41963 1.69042 4.90280 0.057165 0.053418 -0.010612 12.29946 11.96205 11.70370 0.078102 -0.081514 0.006824 1.51072 9.03467 0.52706 -0.101635 0.089855 0.100775 4.45153 8.69956 4.06493 -0.008639 -0.033425 0.009317 3.89223 6.87166 8.63403 0.079574 -0.148686 0.077529 10.34596 8.62600 10.31100 -0.045815 -0.081966 -0.064776 14.35575 3.98854 5.37199 -0.030902 -0.096761 -0.052508 13.11670 2.87152 8.33989 0.039473 0.011420 -0.019918 10.30731 4.55952 6.05955 -0.068384 -0.164659 -0.022969 12.03663 2.80356 3.06122 0.079085 -0.056483 0.243275 -0.04930 10.72308 9.61511 0.014378 -0.078755 -0.116864 11.49554 5.12131 10.30391 0.002686 -0.026609 -0.098404 13.01041 8.46143 6.91860 0.201335 0.079168 -0.071659 7.35291 10.29889 8.53099 0.127888 0.145764 0.016151 7.41775 6.99399 8.90123 -0.122793 0.045256 -0.021210 13.00941 -0.69189 3.24621 0.084770 0.016646 0.033188 8.25907 1.71093 3.26801 0.078835 -0.023302 0.067206 ----------------------------------------------------------------------------------- total drift: 0.002742 -0.022233 0.007847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.6604124336 eV energy without entropy= -22.2045440127 energy(sigma->0) = -22.50845629 d Force =-0.8864124E-01[-0.782E-01,-0.991E-01] d Energy =-0.8862371E-01-0.175E-04 d Force = 0.2044474E+01[ 0.197E+01, 0.212E+01] d Ewald = 0.2044215E+01 0.258E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.338E-01 g(Stress)= 0.000E+00 retain information from N= 6 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 48.4529 eigenvalue spectrum of G is199.2767 30.0888 27.8470 3.9894 14.7579 14.7579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3683559E+00 (-0.6094033E+01) number of electron 63.9999972 magnetization augmentation part -0.5268418 magnetization free energy = -0.222920582147E+02 energy without entropy= -0.218273558646E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.8654382E+00 (-0.3369103E+00) number of electron 63.9999969 magnetization augmentation part -0.8883178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0381 0.0381 free energy = -0.231574964346E+02 energy without entropy= -0.228584836471E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) : 0.3964943E+00 (-0.1707290E+00) number of electron 63.9999984 magnetization augmentation part -0.5912387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0849 0.1459 0.0238 free energy = -0.227610021012E+02 energy without entropy= -0.223587786188E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2393774E+00 (-0.1488031E+00) number of electron 63.9999961 magnetization augmentation part -0.2435229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0990 0.2262 0.0484 0.0224 free energy = -0.225216246719E+02 energy without entropy= -0.221746479533E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 5) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.2583627E-01 (-0.6743595E-01) number of electron 63.9999984 magnetization augmentation part -0.7796877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1320 0.3822 0.0957 0.0216 0.0286 free energy = -0.224957883996E+02 energy without entropy= -0.220163378558E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1602567E+00 (-0.1028842E+00) number of electron 63.9999956 magnetization augmentation part -0.6960306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1473 0.5474 0.1111 0.0331 0.0209 0.0242 free energy = -0.226560450807E+02 energy without entropy= -0.222714873923E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 7) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2000215E+00 (-0.5899905E-01) number of electron 63.9999979 magnetization augmentation part -0.5547673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1507 0.6191 0.1298 0.0791 0.0324 0.0235 0.0204 free energy = -0.224560235948E+02 energy without entropy= -0.219866023394E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 8) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.1973237E-01 (-0.1956952E-01) number of electron 63.9999970 magnetization augmentation part -0.5257496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1381 0.6103 0.1365 0.0887 0.0549 0.0322 0.0234 0.0204 free energy = -0.224362912263E+02 energy without entropy= -0.219808451601E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1450287E-01 (-0.1487038E-01) number of electron 63.9999975 magnetization augmentation part -0.6096738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1365 0.5706 0.2282 0.1193 0.0746 0.0322 0.0204 0.0241 0.0225 free energy = -0.224507940919E+02 energy without entropy= -0.219620496930E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1628847E-01 (-0.1014101E-01) number of electron 63.9999971 magnetization augmentation part -0.5230996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1891 0.6447 0.6447 0.1339 0.1107 0.0710 0.0322 0.0236 0.0203 0.0212 free energy = -0.224345056205E+02 energy without entropy= -0.219775722242E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 11) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4796105E-02 (-0.3128326E-02) number of electron 63.9999973 magnetization augmentation part -0.5462018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2362 0.8914 0.8914 0.1811 0.1274 0.1030 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224393017252E+02 energy without entropy= -0.219661790522E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 12) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) : 0.1981413E-02 (-0.1483045E-02) number of electron 63.9999973 magnetization augmentation part -0.5528079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2619 1.0455 1.0455 0.2507 0.1568 0.1187 0.0963 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224373203126E+02 energy without entropy= -0.219633002252E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6543774E-03 (-0.9004726E-03) number of electron 63.9999973 magnetization augmentation part -0.5583126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3043 1.2416 1.2416 0.4503 0.2073 0.1336 0.1140 0.0956 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224366659352E+02 energy without entropy= -0.219617996078E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5757148E-03 (-0.6089539E-03) number of electron 63.9999973 magnetization augmentation part -0.5612335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3251 1.5788 1.1635 0.5790 0.2432 0.1541 0.1338 0.1096 0.0959 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224372416499E+02 energy without entropy= -0.219616076331E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9199143E-04 (-0.3558156E-03) number of electron 63.9999973 magnetization augmentation part -0.5631618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3368 1.9082 1.0304 0.6379 0.2951 0.1951 0.1460 0.1283 0.1099 0.0958 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224371496585E+02 energy without entropy= -0.219602042391E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 16) --------------------------------------- eigenvalue-minimisations : 697 total energy-change (2. order) : 0.1987402E-03 (-0.2236744E-03) number of electron 63.9999973 magnetization augmentation part -0.5584777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3623 2.2189 0.8386 0.7639 0.5553 0.2556 0.1710 0.1392 0.1208 0.1069 0.0960 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224369509183E+02 energy without entropy= -0.219627217027E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1671076E-03 (-0.1439747E-03) number of electron 63.9999973 magnetization augmentation part -0.5584823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3758 2.3931 0.8784 0.8784 0.6390 0.2733 0.1795 0.1507 0.1348 0.1127 0.1098 0.0958 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224371180259E+02 energy without entropy= -0.219621325882E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.9076959E-04 (-0.5784558E-04) number of electron 63.9999973 magnetization augmentation part -0.5551208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3804 2.4487 0.9282 0.9282 0.6690 0.3234 0.2311 0.1721 0.1515 0.1305 0.1147 0.1064 0.0959 0.0706 0.0322 0.0236 0.0203 0.0212 free energy = -0.224370272563E+02 energy without entropy= -0.219642558258E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 19) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2477130E-04 (-0.2758325E-04) number of electron 63.9999973 magnetization augmentation part -0.5554438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4106 2.5759 1.1209 1.1209 0.7027 0.5332 0.2597 0.1840 0.1479 0.1407 0.0706 0.1225 0.0958 0.1093 0.1093 0.0322 0.0236 0.0203 0.0212 free energy = -0.224370520276E+02 energy without entropy= -0.219639686771E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 20) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9584594E-05 (-0.1302050E-04) number of electron 63.9999973 magnetization augmentation part -0.5551821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4140 2.6470 1.2097 1.2097 0.6794 0.5890 0.2701 0.1974 0.1814 0.0322 0.0236 0.0203 0.0212 0.0706 0.1416 0.1416 0.0959 0.1059 0.1147 0.1147 free energy = -0.224370616122E+02 energy without entropy= -0.219639239909E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 21) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) : 0.1167363E-04 (-0.2281142E-05) number of electron 63.9999973 magnetization augmentation part -0.5552491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4222 2.7099 1.2787 1.2787 0.6697 0.6697 0.3785 0.2530 0.1887 0.0322 0.0236 0.0203 0.0212 0.0706 0.1488 0.1488 0.1289 0.0959 0.1153 0.1062 0.1062 free energy = -0.224370499385E+02 energy without entropy= -0.219640998668E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 22) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) : 0.5030033E-06 ( 0.1713450E-06) number of electron 63.9999973 magnetization augmentation part -0.5552491 magnetization free energy = -0.224370494355E+02 energy without entropy= -0.219642093102E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8196 2 -74.0261 3 -74.0009 4 -96.2733 5 -95.7322 6 -96.1598 7 -96.0696 8 -96.4312 9 -95.5600 10 -78.9096 11 -40.6966 12 -40.5404 13 -41.1533 14 -40.5286 15 -40.2211 16 -40.4933 17 -40.5631 18 -40.7446 19 -40.8520 20 -40.5304 21 -40.6406 22 -40.6860 23 -40.7677 24 -40.6368 25 -40.4387 26 -40.2177 27 -40.7189 28 -40.4496 29 -40.1803 E-fermi : -4.7922 XC(G=0): -3.3953 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6520 2.00000 2 -16.2772 2.00000 3 -16.2743 2.00000 4 -16.2256 2.00000 5 -12.6474 2.00000 6 -12.2397 2.00000 7 -11.7464 2.00000 8 -11.7149 2.00000 9 -11.6852 2.00000 10 -11.5866 2.00000 11 -7.2770 2.00000 12 -6.9397 2.00000 13 -5.3559 2.00050 14 -5.3157 2.00135 15 -5.2838 2.00279 16 -5.2032 2.01333 17 -5.1401 2.03374 18 -5.1126 2.04595 19 -5.0411 2.07080 20 -5.0338 2.07083 21 -4.9955 2.05354 22 -4.9810 2.03656 23 -4.9532 1.98250 24 -4.9440 1.95758 25 -4.8847 1.69749 26 -4.8804 1.67166 27 -4.8533 1.49101 28 -4.8404 1.39530 29 -4.8344 1.34809 30 -4.8219 1.24798 31 -4.8106 1.15503 32 -4.7993 1.06031 33 -4.7751 0.85574 34 -4.7697 0.81104 35 -4.7540 0.68279 36 -4.7436 0.60218 37 -4.7342 0.53136 38 -4.7059 0.33930 39 -4.6878 0.23625 40 -4.6854 0.22341 41 -4.6658 0.13220 42 -4.6426 0.04883 43 -4.6344 0.02550 44 -4.6281 0.00975 45 -4.6061 -0.03269 46 -4.5946 -0.04768 47 -4.5767 -0.06280 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6519 2.00000 2 -16.2772 2.00000 3 -16.2743 2.00000 4 -16.2256 2.00000 5 -12.6474 2.00000 6 -12.2397 2.00000 7 -11.7464 2.00000 8 -11.7149 2.00000 9 -11.6852 2.00000 10 -11.5866 2.00000 11 -7.2769 2.00000 12 -6.9396 2.00000 13 -5.4003 2.00015 14 -5.3114 2.00149 15 -5.2447 2.00627 16 -5.1888 2.01689 17 -5.1548 2.02786 18 -5.0642 2.06627 19 -5.0496 2.06982 20 -5.0388 2.07089 21 -5.0172 2.06742 22 -4.9671 2.01350 23 -4.9354 1.93049 24 -4.9282 1.90545 25 -4.8882 1.71796 26 -4.8771 1.65182 27 -4.8619 1.55206 28 -4.8454 1.43283 29 -4.8350 1.35325 30 -4.8242 1.26667 31 -4.8190 1.22436 32 -4.8018 1.08125 33 -4.7835 0.92654 34 -4.7726 0.83515 35 -4.7600 0.73142 36 -4.7424 0.59247 37 -4.7316 0.51256 38 -4.7293 0.49547 39 -4.7132 0.38583 40 -4.6961 0.28180 41 -4.6635 0.12275 42 -4.6541 0.08684 43 -4.6324 0.02040 44 -4.6160 -0.01603 45 -4.6041 -0.03554 46 -4.5928 -0.04962 47 -4.5752 -0.06371 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6519 2.00000 2 -16.2772 2.00000 3 -16.2743 2.00000 4 -16.2256 2.00000 5 -12.6474 2.00000 6 -12.2397 2.00000 7 -11.7464 2.00000 8 -11.7149 2.00000 9 -11.6852 2.00000 10 -11.5866 2.00000 11 -7.2770 2.00000 12 -6.9396 2.00000 13 -5.3516 2.00056 14 -5.3176 2.00129 15 -5.3088 2.00159 16 -5.1767 2.02036 17 -5.1373 2.03491 18 -5.1004 2.05157 19 -5.0611 2.06717 20 -5.0311 2.07062 21 -5.0092 2.06370 22 -4.9593 1.99706 23 -4.9469 1.96601 24 -4.9317 1.91804 25 -4.8893 1.72402 26 -4.8750 1.63870 27 -4.8683 1.59509 28 -4.8410 1.39948 29 -4.8368 1.36729 30 -4.8164 1.20307 31 -4.8097 1.14727 32 -4.8002 1.06733 33 -4.7710 0.82169 34 -4.7668 0.78653 35 -4.7458 0.61854 36 -4.7386 0.56420 37 -4.7333 0.52466 38 -4.7159 0.40365 39 -4.6990 0.29849 40 -4.6845 0.21901 41 -4.6685 0.14350 42 -4.6496 0.07139 43 -4.6251 0.00285 44 -4.6189 -0.01032 45 -4.6138 -0.02000 46 -4.5986 -0.04299 47 -4.5586 -0.06985 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6518 2.00000 2 -16.2772 2.00000 3 -16.2743 2.00000 4 -16.2256 2.00000 5 -12.6474 2.00000 6 -12.2397 2.00000 7 -11.7464 2.00000 8 -11.7149 2.00000 9 -11.6852 2.00000 10 -11.5866 2.00000 11 -7.2770 2.00000 12 -6.9396 2.00000 13 -5.3806 2.00026 14 -5.3448 2.00066 15 -5.2794 2.00307 16 -5.1432 2.03244 17 -5.1166 2.04411 18 -5.0731 2.06321 19 -5.0577 2.06809 20 -5.0403 2.07084 21 -5.0140 2.06610 22 -4.9651 2.00944 23 -4.9444 1.95882 24 -4.9155 1.85464 25 -4.8963 1.76207 26 -4.8756 1.64240 27 -4.8644 1.56917 28 -4.8428 1.41365 29 -4.8369 1.36809 30 -4.8245 1.26973 31 -4.8155 1.19558 32 -4.8087 1.13895 33 -4.7852 0.94050 34 -4.7707 0.81890 35 -4.7518 0.66546 36 -4.7486 0.64056 37 -4.7406 0.57900 38 -4.7138 0.38951 39 -4.7081 0.35310 40 -4.6962 0.28235 41 -4.6781 0.18716 42 -4.6539 0.08622 43 -4.6397 0.04047 44 -4.6216 -0.00482 45 -4.6179 -0.01232 46 -4.5946 -0.04765 47 -4.5442 -0.07084 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.722 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.182 0.006 0.002 0.000 0.000 0.004 -7.344 -0.001 0.006 -10.185 -0.001 -0.000 -0.000 0.001 -0.001 -7.342 0.002 -0.001 -10.181 0.000 0.000 -10.182 0.006 0.002 -13.472 0.009 0.003 0.000 0.000 0.006 -10.185 -0.001 0.009 -13.476 -0.001 -0.000 -0.000 0.002 -0.001 -10.181 0.003 -0.001 -13.469 total augmentation occupancy for first ion, spin component: 1 2.690 -0.320 -0.009 -0.005 0.018 0.000 0.002 -0.003 -0.320 0.043 0.010 -0.001 -0.009 -0.000 -0.000 0.001 -0.009 0.010 1.018 0.038 0.013 -0.002 -0.001 -0.001 -0.005 -0.001 0.038 1.008 -0.006 -0.000 -0.004 0.000 0.018 -0.009 0.013 -0.006 1.031 -0.001 0.000 -0.003 0.000 -0.000 -0.002 -0.000 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.001 -0.004 0.000 -0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -257.19604 -131.99049 -338.15253 -41.28535 -18.32682 -1.15154 Hartree 308.80418 442.83089 271.35681 -30.98339 -16.64331 7.75288 E(xc) -193.21582 -193.13458 -193.30736 -0.01534 -0.07745 -0.05207 Local -687.67803 -943.91264 -553.19939 76.14324 35.26540 0.18275 n-local 174.01584 167.57005 163.02213 -1.38119 -0.02098 -2.98175 augment -35.08489 -33.58369 -32.24240 0.29545 0.05462 0.78836 Kinetic 666.38392 667.32405 662.43326 -2.75523 1.34879 -3.42930 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5015354 -19.4271145 -14.6201804 0.0182023 1.6002579 1.1093200 in kB -13.7234910 -14.4100382 -10.8445008 0.0135015 1.1869893 0.8228367 external PRESSURE = -12.9926767 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.996E+01 -.207E+01 -.243E+01 -.998E+01 0.242E+01 0.227E+01 -.787E-02 -.427E+00 0.283E+00 -.542E-02 -.531E-02 -.108E-02 0.125E+02 -.787E+00 -.692E+01 -.130E+02 0.136E+01 0.677E+01 0.613E+00 -.673E+00 0.214E+00 0.112E-01 -.109E-01 0.833E-03 -.322E+02 -.779E+01 0.129E+01 0.321E+02 0.804E+01 -.146E+01 -.440E-01 -.221E+00 0.200E+00 0.922E-03 -.273E-02 0.959E-02 -.140E+01 0.475E+01 -.815E+01 0.129E+01 -.482E+01 0.888E+01 -.648E-01 0.256E+00 -.997E+00 0.854E-02 0.114E-02 0.838E-02 -.139E+00 0.159E+02 0.318E+00 -.279E+01 -.179E+02 0.679E+00 0.274E+01 0.196E+01 -.979E+00 0.294E-02 -.143E-02 0.166E-02 -.674E+01 -.157E+01 -.764E+01 0.678E+01 0.160E+01 0.762E+01 0.107E-01 -.279E-01 -.609E-02 -.426E-02 -.860E-03 -.476E-02 -.105E+02 0.415E+01 -.527E+01 0.107E+02 -.439E+01 0.565E+01 -.315E+00 0.356E+00 -.510E+00 -.165E-03 0.417E-02 0.519E-03 0.989E+01 0.298E+01 0.142E+01 -.100E+02 -.289E+01 -.157E+01 0.255E+00 -.788E-01 0.189E+00 -.431E-02 0.990E-03 0.609E-03 0.305E+02 -.137E+02 0.761E+01 -.335E+02 0.149E+02 -.691E+01 0.294E+01 -.116E+01 -.743E+00 -.369E-02 0.269E-02 0.143E-02 0.132E+01 0.939E+01 0.958E+01 -.893E+00 -.913E+01 -.950E+01 -.483E+00 -.287E+00 -.316E-01 0.270E-02 0.684E-02 -.127E-01 -.925E+01 0.575E+01 0.736E+01 0.115E+02 -.758E+01 -.775E+01 -.228E+01 0.187E+01 0.440E+00 -.127E-02 0.877E-04 -.146E-02 -.294E+01 -.133E+01 0.182E+01 0.289E+01 0.131E+01 -.176E+01 -.752E-02 0.131E-01 -.114E-01 -.140E-02 0.823E-03 -.789E-03 -.204E+02 -.371E+01 0.621E+01 0.231E+02 0.496E+01 -.697E+01 -.261E+01 -.119E+01 0.750E+00 0.207E-02 -.639E-03 0.746E-03 0.321E+01 -.532E+00 -.170E+01 -.311E+01 0.432E+00 0.173E+01 -.483E-02 0.133E-01 -.169E-01 0.961E-03 0.744E-03 -.422E-03 -.188E+01 -.165E+01 0.651E+00 0.181E+01 0.172E+01 -.645E+00 0.604E-02 0.456E-01 0.770E-01 -.119E-03 -.414E-03 -.120E-02 -.598E+01 -.467E+01 0.229E+01 0.598E+01 0.455E+01 -.228E+01 -.249E-01 0.955E-01 -.740E-02 -.999E-04 0.410E-03 -.212E-03 -.341E+01 -.182E+01 -.337E+01 0.345E+01 0.171E+01 0.339E+01 0.881E-04 -.332E-01 0.533E-01 0.135E-03 -.144E-02 0.286E-02 0.253E+01 -.434E+00 -.259E+01 -.255E+01 0.324E+00 0.254E+01 -.153E-01 0.132E-01 -.108E-01 0.134E-03 0.209E-02 -.613E-03 0.662E+01 0.252E-01 0.113E+01 -.660E+01 -.104E+00 -.114E+01 -.136E-01 -.200E-02 -.960E-02 -.114E-02 0.671E-04 -.111E-02 0.403E+01 -.958E+00 -.204E+01 -.401E+01 0.977E+00 0.196E+01 -.165E-02 -.328E-01 0.136E-01 -.969E-03 -.132E-02 0.249E-02 -.872E+00 -.150E+01 0.982E+00 0.810E+00 0.142E+01 -.101E+01 -.146E-01 -.461E-01 0.117E-01 -.207E-03 -.235E-02 0.753E-03 0.258E+01 -.110E+01 0.285E+01 -.254E+01 0.102E+01 -.268E+01 0.561E-02 -.570E-02 0.134E-01 0.567E-03 -.158E-02 -.141E-04 0.210E+01 -.178E+01 -.411E+01 -.213E+01 0.173E+01 0.401E+01 0.352E-01 0.428E-01 0.261E-02 -.631E-03 0.125E-03 0.355E-03 0.375E+01 0.591E+00 -.255E+01 -.373E+01 -.549E+00 0.246E+01 -.344E-01 -.394E-01 0.110E-01 0.370E-03 -.238E-02 -.374E-03 0.654E+01 0.155E+01 0.610E+00 -.642E+01 -.149E+01 -.590E+00 0.110E-01 0.406E-01 -.686E-01 0.177E-02 0.172E-02 -.530E-03 -.133E+01 0.132E+01 -.897E+00 0.143E+01 -.127E+01 0.932E+00 0.586E-02 0.941E-01 -.395E-02 0.693E-03 0.140E-02 -.310E-03 -.221E+01 -.150E+01 -.298E+01 0.214E+01 0.157E+01 0.294E+01 -.135E-01 -.357E-01 0.303E-01 -.385E-02 -.126E-02 0.703E-03 0.583E+01 -.150E+01 0.450E+01 -.578E+01 0.156E+01 -.452E+01 0.224E-01 -.416E-01 0.250E-01 -.352E-03 0.527E-03 -.261E-03 -.288E+01 0.153E+01 0.310E+01 0.297E+01 -.151E+01 -.306E+01 -.218E-01 -.321E-01 0.461E-02 0.916E-03 -.136E-02 0.151E-02 ----------------------------------------------------------------------------------------------- -.704E+00 -.453E+00 0.109E+01 -.102E-13 -.140E-13 0.577E-14 0.690E+00 0.468E+00 -.108E+01 0.605E-02 -.101E-01 0.657E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.41233 12.12729 6.35818 -0.034329 -0.088755 0.127876 14.66749 7.21175 9.95289 0.131197 -0.115305 0.062697 6.43760 5.42064 5.31259 -0.071317 0.028310 0.042668 1.54401 3.57239 10.64818 -0.165912 0.190651 -0.260549 4.09434 1.08635 5.28361 -0.183313 -0.039603 0.019117 7.86062 2.86687 10.56804 0.054345 0.004918 -0.027746 4.19423 -0.38239 11.05274 -0.114443 0.117464 -0.129901 10.50933 0.00665 6.75117 0.119232 0.014200 0.038602 0.04096 8.63079 3.81438 -0.009948 0.056455 -0.038155 2.59784 5.45494 4.44068 -0.049718 -0.014347 0.038625 1.22857 7.67073 3.57098 0.003987 0.043339 0.050834 7.80446 7.91416 1.84322 -0.060013 0.000120 0.041083 5.44925 1.69392 4.89992 0.062692 0.058986 -0.007125 12.29317 11.98436 11.70860 0.095765 -0.086167 0.013775 1.53780 8.99218 0.49878 -0.068425 0.115771 0.081214 4.45631 8.71108 4.06188 -0.018616 -0.021592 0.010033 3.85147 6.92490 8.60683 0.045384 -0.142712 0.077244 10.36050 8.63626 10.33728 -0.040224 -0.095624 -0.065681 14.37410 4.02740 5.37973 0.007962 -0.080479 -0.020440 13.09576 2.84507 8.32737 0.019662 -0.015185 -0.068976 10.32932 4.63466 6.08109 -0.077353 -0.129985 -0.016968 12.01234 2.82409 2.94649 0.047387 -0.079202 0.189085 -0.04963 10.78831 9.64381 0.012632 -0.005638 -0.104216 11.48221 5.16396 10.36369 -0.014326 0.000639 -0.082327 12.91346 8.45129 6.94416 0.140301 0.103571 -0.049569 7.29985 10.25201 8.52340 0.106149 0.141109 0.029277 7.47456 6.96895 8.90936 -0.083752 0.031733 -0.008158 12.98156 -0.70177 3.21340 0.076726 0.025179 0.010918 8.22558 1.71205 3.23452 0.068269 -0.017851 0.046764 ----------------------------------------------------------------------------------- total drift: -0.007389 0.005238 0.016822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.4370494355 eV energy without entropy= -21.9642093102 energy(sigma->0) = -22.27943606 d Force =-0.2240070E+00[-0.192E+00,-0.256E+00] d Energy =-0.2233630E+00-0.644E-03 d Force = 0.7403896E+01[ 0.704E+01, 0.777E+01] d Ewald = 0.7402949E+01 0.947E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.287E-01 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 164.6339 eigenvalue spectrum of G is969.1507100.5719 27.8668 27.8668 3.3742 11.8034 11.8034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3495405E-02 (-0.5207796E-02) number of electron 63.9999973 magnetization augmentation part -0.5535173 magnetization free energy = -0.224335545332E+02 energy without entropy= -0.219607455277E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 2) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2797102E-02 (-0.9658044E-03) number of electron 63.9999975 magnetization augmentation part -0.5990136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0266 0.0266 free energy = -0.224363516349E+02 energy without entropy= -0.219529135372E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 3) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) : 0.3052506E-02 (-0.1112110E-02) number of electron 63.9999972 magnetization augmentation part -0.5545513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0423 0.0628 0.0219 free energy = -0.224332991285E+02 energy without entropy= -0.219604113988E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7336310E-03 (-0.4223102E-03) number of electron 63.9999974 magnetization augmentation part -0.5490689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0637 0.1430 0.0296 0.0185 free energy = -0.224340327595E+02 energy without entropy= -0.219589225953E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 5) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.4559492E-03 (-0.2103617E-03) number of electron 63.9999972 magnetization augmentation part -0.5504465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0697 0.1880 0.0465 0.0180 0.0262 free energy = -0.224335768103E+02 energy without entropy= -0.219628351788E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 6) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.1698280E-03 (-0.1088308E-03) number of electron 63.9999973 magnetization augmentation part -0.5606434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1106 0.3890 0.0945 0.0301 0.0178 0.0214 free energy = -0.224337466382E+02 energy without entropy= -0.219590998234E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 7) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.7774902E-04 (-0.1418293E-03) number of electron 63.9999973 magnetization augmentation part -0.5632039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1157 0.4940 0.1034 0.0319 0.0266 0.0176 0.0204 free energy = -0.224338243873E+02 energy without entropy= -0.219579089612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 8) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) : 0.1552982E-03 (-0.1117827E-03) number of electron 63.9999973 magnetization augmentation part -0.5505957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1354 0.6515 0.1289 0.0769 0.0308 0.0230 0.0174 0.0192 free energy = -0.224336690890E+02 energy without entropy= -0.219614078735E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 9) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) : 0.3136133E-04 (-0.3307580E-04) number of electron 63.9999973 magnetization augmentation part -0.5552358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1420 0.6897 0.1803 0.1059 0.0699 0.0305 0.0230 0.0192 0.0174 free energy = -0.224336377277E+02 energy without entropy= -0.219603669258E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 37( 10) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) : 0.3907640E-05 (-0.5697603E-05) number of electron 63.9999973 magnetization augmentation part -0.5552358 magnetization free energy = -0.224336338200E+02 energy without entropy= -0.219604268243E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8202 2 -74.0263 3 -74.0012 4 -96.2744 5 -95.7321 6 -96.1600 7 -96.0714 8 -96.4317 9 -95.5608 10 -78.9096 11 -40.6981 12 -40.5399 13 -41.1485 14 -40.5304 15 -40.2203 16 -40.4930 17 -40.5632 18 -40.7444 19 -40.8504 20 -40.5305 21 -40.6416 22 -40.6853 23 -40.7675 24 -40.6366 25 -40.4386 26 -40.2171 27 -40.7191 28 -40.4502 29 -40.1794 E-fermi : -4.7921 XC(G=0): -3.3955 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6518 2.00000 2 -16.2770 2.00000 3 -16.2742 2.00000 4 -16.2257 2.00000 5 -12.6431 2.00000 6 -12.2401 2.00000 7 -11.7467 2.00000 8 -11.7153 2.00000 9 -11.6851 2.00000 10 -11.5878 2.00000 11 -7.2757 2.00000 12 -6.9402 2.00000 13 -5.3552 2.00050 14 -5.3157 2.00135 15 -5.2834 2.00281 16 -5.2027 2.01344 17 -5.1398 2.03382 18 -5.1125 2.04594 19 -5.0410 2.07080 20 -5.0340 2.07084 21 -4.9955 2.05356 22 -4.9809 2.03657 23 -4.9530 1.98229 24 -4.9439 1.95765 25 -4.8847 1.69790 26 -4.8802 1.67095 27 -4.8532 1.49114 28 -4.8403 1.39469 29 -4.8342 1.34757 30 -4.8217 1.24746 31 -4.8106 1.15514 32 -4.7993 1.06034 33 -4.7751 0.85638 34 -4.7696 0.81052 35 -4.7538 0.68224 36 -4.7435 0.60176 37 -4.7341 0.53136 38 -4.7058 0.33957 39 -4.6880 0.23733 40 -4.6853 0.22353 41 -4.6655 0.13125 42 -4.6426 0.04908 43 -4.6342 0.02531 44 -4.6281 0.01005 45 -4.6060 -0.03277 46 -4.5949 -0.04731 47 -4.5770 -0.06260 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6517 2.00000 2 -16.2769 2.00000 3 -16.2742 2.00000 4 -16.2257 2.00000 5 -12.6431 2.00000 6 -12.2401 2.00000 7 -11.7467 2.00000 8 -11.7152 2.00000 9 -11.6852 2.00000 10 -11.5879 2.00000 11 -7.2756 2.00000 12 -6.9402 2.00000 13 -5.3999 2.00015 14 -5.3112 2.00150 15 -5.2441 2.00633 16 -5.1884 2.01699 17 -5.1548 2.02786 18 -5.0642 2.06622 19 -5.0496 2.06981 20 -5.0388 2.07089 21 -5.0169 2.06731 22 -4.9673 2.01388 23 -4.9352 1.93030 24 -4.9283 1.90603 25 -4.8879 1.71663 26 -4.8770 1.65145 27 -4.8619 1.55264 28 -4.8452 1.43222 29 -4.8349 1.35321 30 -4.8241 1.26666 31 -4.8188 1.22327 32 -4.8017 1.08124 33 -4.7835 0.92731 34 -4.7726 0.83545 35 -4.7598 0.73037 36 -4.7424 0.59345 37 -4.7316 0.51270 38 -4.7292 0.49541 39 -4.7130 0.38472 40 -4.6961 0.28175 41 -4.6633 0.12219 42 -4.6543 0.08780 43 -4.6324 0.02057 44 -4.6160 -0.01580 45 -4.6044 -0.03514 46 -4.5929 -0.04944 47 -4.5753 -0.06360 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6517 2.00000 2 -16.2769 2.00000 3 -16.2742 2.00000 4 -16.2257 2.00000 5 -12.6431 2.00000 6 -12.2401 2.00000 7 -11.7467 2.00000 8 -11.7153 2.00000 9 -11.6852 2.00000 10 -11.5878 2.00000 11 -7.2757 2.00000 12 -6.9402 2.00000 13 -5.3512 2.00056 14 -5.3168 2.00131 15 -5.3087 2.00159 16 -5.1766 2.02037 17 -5.1371 2.03497 18 -5.1005 2.05153 19 -5.0611 2.06715 20 -5.0310 2.07062 21 -5.0090 2.06360 22 -4.9592 1.99711 23 -4.9468 1.96595 24 -4.9315 1.91757 25 -4.8892 1.72391 26 -4.8749 1.63853 27 -4.8681 1.59465 28 -4.8409 1.39976 29 -4.8367 1.36709 30 -4.8163 1.20285 31 -4.8097 1.14808 32 -4.7998 1.06503 33 -4.7709 0.82171 34 -4.7668 0.78751 35 -4.7455 0.61713 36 -4.7385 0.56399 37 -4.7333 0.52518 38 -4.7160 0.40463 39 -4.6990 0.29863 40 -4.6847 0.22036 41 -4.6686 0.14464 42 -4.6495 0.07118 43 -4.6248 0.00231 44 -4.6187 -0.01068 45 -4.6136 -0.02013 46 -4.5990 -0.04238 47 -4.5589 -0.06977 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6516 2.00000 2 -16.2769 2.00000 3 -16.2742 2.00000 4 -16.2256 2.00000 5 -12.6431 2.00000 6 -12.2401 2.00000 7 -11.7467 2.00000 8 -11.7152 2.00000 9 -11.6852 2.00000 10 -11.5879 2.00000 11 -7.2756 2.00000 12 -6.9401 2.00000 13 -5.3802 2.00026 14 -5.3445 2.00066 15 -5.2789 2.00310 16 -5.1430 2.03248 17 -5.1164 2.04415 18 -5.0732 2.06315 19 -5.0577 2.06807 20 -5.0402 2.07084 21 -5.0136 2.06597 22 -4.9649 2.00928 23 -4.9443 1.95858 24 -4.9155 1.85470 25 -4.8962 1.76225 26 -4.8754 1.64160 27 -4.8642 1.56814 28 -4.8427 1.41295 29 -4.8368 1.36751 30 -4.8244 1.26917 31 -4.8152 1.19393 32 -4.8088 1.14063 33 -4.7852 0.94178 34 -4.7706 0.81862 35 -4.7519 0.66702 36 -4.7487 0.64195 37 -4.7405 0.57892 38 -4.7137 0.38938 39 -4.7079 0.35248 40 -4.6964 0.28367 41 -4.6781 0.18776 42 -4.6536 0.08545 43 -4.6399 0.04101 44 -4.6216 -0.00464 45 -4.6178 -0.01227 46 -4.5951 -0.04706 47 -4.5461 -0.07091 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.722 -0.000 0.000 -0.000 0.000 0.000 -0.000 16.722 20.083 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -7.343 0.004 0.001 -10.182 0.006 0.002 0.000 0.000 0.004 -7.344 -0.001 0.006 -10.185 -0.001 -0.000 -0.000 0.001 -0.001 -7.342 0.002 -0.001 -10.181 0.000 0.000 -10.182 0.006 0.002 -13.472 0.009 0.003 0.000 0.000 0.006 -10.185 -0.001 0.009 -13.476 -0.001 -0.000 -0.000 0.002 -0.001 -10.181 0.003 -0.001 -13.470 total augmentation occupancy for first ion, spin component: 1 2.689 -0.320 -0.009 -0.005 0.018 0.000 0.002 -0.003 -0.320 0.042 0.010 -0.002 -0.010 -0.000 -0.000 0.001 -0.009 0.010 1.019 0.039 0.013 -0.002 -0.001 -0.001 -0.005 -0.002 0.039 1.007 -0.006 -0.000 -0.004 0.000 0.018 -0.010 0.013 -0.006 1.032 -0.001 0.000 -0.003 0.000 -0.000 -0.002 -0.000 -0.001 0.000 -0.000 0.000 0.002 -0.000 -0.001 -0.004 0.000 -0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.003 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -257.15468 -132.16860 -338.19691 -41.29896 -18.29696 -1.05642 Hartree 308.80228 442.58930 271.28474 -31.01004 -16.60345 7.84180 E(xc) -193.21001 -193.13013 -193.30413 -0.01506 -0.07804 -0.05259 Local -687.71015 -943.51008 -553.10173 76.19012 35.19993 -0.00753 n-local 174.00680 167.56536 163.04409 -1.38849 -0.01005 -2.96809 augment -35.08616 -33.58465 -32.25093 0.29601 0.05215 0.78594 Kinetic 666.33404 667.31634 662.42096 -2.76504 1.34568 -3.42287 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.5485909 -19.4531631 -14.6346232 0.0085441 1.6092668 1.1202528 in kB -13.7583944 -14.4293597 -10.8552137 0.0063375 1.1936717 0.8309462 external PRESSURE = -13.0143226 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.995E+01 -.205E+01 -.244E+01 -.999E+01 0.240E+01 0.229E+01 -.608E-02 -.427E+00 0.284E+00 0.116E-01 -.113E-01 0.576E-03 0.125E+02 -.837E+00 -.688E+01 -.130E+02 0.139E+01 0.673E+01 0.618E+00 -.675E+00 0.216E+00 0.748E-02 0.627E-02 -.200E-02 -.322E+02 -.779E+01 0.129E+01 0.322E+02 0.804E+01 -.144E+01 -.471E-01 -.221E+00 0.200E+00 -.158E-01 0.121E-02 -.249E-02 -.142E+01 0.479E+01 -.811E+01 0.131E+01 -.486E+01 0.886E+01 -.735E-01 0.263E+00 -.101E+01 0.108E-01 0.492E-02 0.436E-02 -.170E+00 0.158E+02 0.328E+00 -.277E+01 -.178E+02 0.662E+00 0.277E+01 0.198E+01 -.974E+00 0.467E-02 0.156E-02 -.120E-02 -.670E+01 -.155E+01 -.763E+01 0.675E+01 0.158E+01 0.761E+01 0.173E-01 -.216E-01 -.134E-01 -.872E-02 -.114E-02 0.126E-02 -.105E+02 0.412E+01 -.524E+01 0.107E+02 -.436E+01 0.562E+01 -.325E+00 0.352E+00 -.516E+00 0.581E-02 0.676E-02 0.223E-02 0.986E+01 0.298E+01 0.142E+01 -.100E+02 -.289E+01 -.157E+01 0.263E+00 -.774E-01 0.190E+00 -.742E-02 -.292E-02 0.758E-03 0.305E+02 -.137E+02 0.759E+01 -.335E+02 0.149E+02 -.688E+01 0.295E+01 -.116E+01 -.744E+00 0.641E-02 -.123E-02 -.866E-03 0.134E+01 0.940E+01 0.955E+01 -.907E+00 -.912E+01 -.948E+01 -.480E+00 -.286E+00 -.333E-01 -.386E-02 -.424E-03 -.203E-02 -.926E+01 0.574E+01 0.735E+01 0.115E+02 -.757E+01 -.774E+01 -.228E+01 0.187E+01 0.440E+00 0.171E-02 -.733E-03 0.309E-03 -.294E+01 -.133E+01 0.181E+01 0.288E+01 0.131E+01 -.176E+01 -.763E-02 0.131E-01 -.115E-01 -.184E-02 0.449E-03 -.120E-02 -.204E+02 -.369E+01 0.618E+01 0.231E+02 0.494E+01 -.693E+01 -.261E+01 -.119E+01 0.746E+00 -.584E-02 -.264E-02 0.104E-02 0.321E+01 -.528E+00 -.169E+01 -.310E+01 0.429E+00 0.172E+01 -.476E-02 0.133E-01 -.167E-01 -.155E-02 -.101E-03 0.277E-03 -.188E+01 -.165E+01 0.649E+00 0.181E+01 0.173E+01 -.646E+00 0.614E-02 0.457E-01 0.769E-01 0.700E-03 -.197E-02 0.864E-03 -.598E+01 -.467E+01 0.229E+01 0.598E+01 0.456E+01 -.227E+01 -.249E-01 0.953E-01 -.746E-02 0.710E-03 -.117E-03 -.101E-02 -.341E+01 -.181E+01 -.337E+01 0.345E+01 0.171E+01 0.339E+01 0.209E-05 -.332E-01 0.535E-01 0.486E-03 -.181E-02 0.123E-02 0.253E+01 -.441E+00 -.259E+01 -.255E+01 0.331E+00 0.254E+01 -.153E-01 0.130E-01 -.107E-01 -.145E-02 0.525E-03 0.166E-02 0.662E+01 0.265E-01 0.113E+01 -.660E+01 -.106E+00 -.114E+01 -.136E-01 -.187E-02 -.987E-02 0.338E-02 0.878E-03 -.194E-02 0.403E+01 -.957E+00 -.204E+01 -.401E+01 0.974E+00 0.195E+01 -.169E-02 -.328E-01 0.136E-01 0.511E-03 -.123E-03 0.259E-02 -.871E+00 -.150E+01 0.983E+00 0.809E+00 0.141E+01 -.101E+01 -.146E-01 -.462E-01 0.117E-01 -.133E-02 -.922E-03 0.209E-03 0.258E+01 -.109E+01 0.284E+01 -.254E+01 0.102E+01 -.267E+01 0.573E-02 -.557E-02 0.133E-01 0.642E-03 -.108E-02 -.196E-02 0.210E+01 -.178E+01 -.410E+01 -.213E+01 0.173E+01 0.399E+01 0.352E-01 0.428E-01 0.277E-02 0.223E-03 -.165E-02 0.300E-03 0.374E+01 0.589E+00 -.255E+01 -.372E+01 -.548E+00 0.246E+01 -.349E-01 -.395E-01 0.111E-01 -.107E-02 -.244E-03 0.217E-02 0.653E+01 0.155E+01 0.608E+00 -.641E+01 -.149E+01 -.589E+00 0.110E-01 0.407E-01 -.687E-01 0.166E-02 0.111E-02 0.282E-03 -.133E+01 0.132E+01 -.897E+00 0.143E+01 -.127E+01 0.931E+00 0.583E-02 0.943E-01 -.388E-02 0.724E-03 0.977E-03 0.312E-03 -.221E+01 -.150E+01 -.298E+01 0.214E+01 0.157E+01 0.294E+01 -.135E-01 -.359E-01 0.304E-01 -.309E-02 -.122E-02 0.289E-02 0.583E+01 -.149E+01 0.449E+01 -.577E+01 0.156E+01 -.451E+01 0.224E-01 -.415E-01 0.248E-01 -.219E-03 -.469E-03 0.462E-04 -.288E+01 0.153E+01 0.310E+01 0.297E+01 -.151E+01 -.305E+01 -.218E-01 -.322E-01 0.466E-02 -.175E-02 -.136E-02 -.118E-02 ----------------------------------------------------------------------------------------------- -.742E+00 -.476E+00 0.111E+01 -.151E-13 0.167E-13 -.222E-14 0.733E+00 0.495E+00 -.110E+01 0.359E-02 -.685E-02 0.751E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.41176 12.12868 6.35719 -0.033920 -0.087890 0.127400 14.66749 7.21019 9.95390 0.132725 -0.117948 0.063724 6.43687 5.42085 5.31242 -0.072706 0.028319 0.042439 1.54371 3.57319 10.64986 -0.167322 0.193930 -0.261506 4.09453 1.08645 5.28240 -0.169532 -0.032433 0.014529 7.86292 2.86989 10.56891 0.057863 0.011922 -0.030343 4.19570 -0.38515 11.05388 -0.115319 0.114314 -0.130047 10.50773 0.00496 6.75090 0.119243 0.013943 0.039345 0.04099 8.63003 3.81366 -0.009518 0.055576 -0.038656 2.59877 5.45498 4.44028 -0.048908 -0.014319 0.038764 1.22886 7.67020 3.57032 0.002915 0.043446 0.050557 7.80504 7.91419 1.84263 -0.060041 -0.000184 0.041153 5.45093 1.69455 4.90005 0.049865 0.052559 -0.002110 12.29318 11.98547 11.71103 0.096176 -0.086237 0.015189 1.53797 8.99125 0.49816 -0.067810 0.115982 0.080767 4.45638 8.71101 4.06193 -0.018675 -0.022527 0.010147 3.85043 6.92575 8.60637 0.044145 -0.143044 0.077605 10.36111 8.63539 10.33785 -0.040322 -0.097496 -0.065577 14.37439 4.02808 5.37850 0.008307 -0.080601 -0.020850 13.09535 2.84434 8.32767 0.020102 -0.016273 -0.069006 10.32966 4.63634 6.08188 -0.077252 -0.129783 -0.016348 12.01251 2.82470 2.94397 0.047509 -0.079245 0.188371 -0.05018 10.78929 9.64537 0.012790 -0.005120 -0.102850 11.48070 5.16523 10.36517 -0.016798 0.000571 -0.081384 12.91206 8.45000 6.94401 0.139002 0.104031 -0.049952 7.29848 10.25128 8.52311 0.105638 0.141405 0.029536 7.47609 6.96841 8.90975 -0.082555 0.030145 -0.007130 12.98110 -0.70221 3.21197 0.076470 0.025048 0.009617 8.22483 1.71157 3.23380 0.067927 -0.018091 0.046618 ----------------------------------------------------------------------------------- total drift: -0.005596 0.012695 0.013758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.4336338200 eV energy without entropy= -21.9604268243 energy(sigma->0) = -22.27589815 d Force =-0.3382222E-02[-0.336E-02,-0.341E-02] d Energy =-0.3415615E-02 0.334E-04 d Force = 0.1811403E+00[ 0.181E+00, 0.182E+00] d Ewald = 0.1811403E+00-0.228E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.284E-01 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 154.3434 eigenvalue spectrum of G is961.6333130.6464 47.2455 47.2455 26.6449 12.7405 2.6818 5.9095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4794016E+00 (-0.7696112E+01) number of electron 64.0000001 magnetization augmentation part -0.5579877 magnetization free energy = -0.219542361770E+02 energy without entropy= -0.214713152643E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.1218465E+01 (-0.4838556E+00) number of electron 63.9999973 magnetization augmentation part -0.0821497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0524 0.0524 free energy = -0.231727006798E+02 energy without entropy= -0.230213646836E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.7369616E+00 (-0.2302189E+00) number of electron 64.0000018 magnetization augmentation part -0.5789596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0722 0.1200 0.0244 free energy = -0.224357391099E+02 energy without entropy= -0.220150568137E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 4) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) : 0.9738414E-01 (-0.1237884E+00) number of electron 64.0000000 magnetization augmentation part -0.7912059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1309 0.3322 0.0393 0.0213 free energy = -0.223383549681E+02 energy without entropy= -0.219393708070E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4315118E-01 (-0.1025672E+00) number of electron 64.0000003 magnetization augmentation part -0.7045737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1307 0.4255 0.0478 0.0293 0.0202 free energy = -0.222952037922E+02 energy without entropy= -0.218039335947E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 6) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3735237E-01 (-0.1223175E+00) number of electron 63.9999997 magnetization augmentation part -0.2244245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1588 0.6010 0.1119 0.0383 0.0214 0.0214 free energy = -0.223325561576E+02 energy without entropy= -0.219796370125E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1144086E+00 (-0.4753340E-01) number of electron 64.0000002 magnetization augmentation part -0.4732220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1389 0.6024 0.1185 0.0376 0.0320 0.0215 0.0215 free energy = -0.222181475713E+02 energy without entropy= -0.217803389052E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 8) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) : 0.3624960E-01 (-0.3122323E-01) number of electron 63.9999999 magnetization augmentation part -0.5579688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1418 0.5687 0.2115 0.1070 0.0394 0.0224 0.0224 0.0209 free energy = -0.221818979667E+02 energy without entropy= -0.216907185233E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 9) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.4668673E-02 (-0.7681215E-02) number of electron 64.0000001 magnetization augmentation part -0.5045351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1553 0.4570 0.4570 0.1234 0.1002 0.0391 0.0224 0.0224 0.0209 free energy = -0.221772292940E+02 energy without entropy= -0.217046532823E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 10) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2845558E-02 (-0.4172159E-02) number of electron 64.0000000 magnetization augmentation part -0.5430696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1948 0.6454 0.6454 0.1729 0.1080 0.0765 0.0391 0.0209 0.0224 0.0224 free energy = -0.221800748520E+02 energy without entropy= -0.216941975816E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4027386E-03 (-0.4125520E-02) number of electron 64.0000002 magnetization augmentation part -0.5378682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2520 0.9432 0.9432 0.2285 0.1285 0.1028 0.0691 0.0391 0.0209 0.0224 0.0224 free energy = -0.221796721133E+02 energy without entropy= -0.216986683559E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1298283E-02 (-0.2437991E-02) number of electron 64.0000001 magnetization augmentation part -0.5747239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2906 1.1712 1.1712 0.2932 0.1716 0.1174 0.1001 0.0674 0.0391 0.0209 0.0224 0.0224 free energy = -0.221783738301E+02 energy without entropy= -0.216821335988E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 13) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9198802E-03 (-0.1305940E-02) number of electron 64.0000001 magnetization augmentation part -0.5761953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3129 1.3203 1.3203 0.3822 0.2157 0.1375 0.1095 0.0974 0.0675 0.0391 0.0209 0.0224 0.0224 free energy = -0.221774539499E+02 energy without entropy= -0.216846060837E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4556201E-05 (-0.5894091E-03) number of electron 64.0000001 magnetization augmentation part -0.5788107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3207 1.7057 1.1116 0.4214 0.2561 0.1697 0.1309 0.1064 0.0953 0.0673 0.0391 0.0209 0.0224 0.0224 free energy = -0.221774585061E+02 energy without entropy= -0.216826202046E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 15) --------------------------------------- eigenvalue-minimisations : 689 total energy-change (2. order) : 0.2017802E-03 (-0.4581206E-03) number of electron 64.0000001 magnetization augmentation part -0.5678721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3302 1.8458 1.0743 0.4156 0.4156 0.2197 0.1594 0.1207 0.1041 0.0949 0.0674 0.0391 0.0209 0.0224 0.0224 free energy = -0.221772567259E+02 energy without entropy= -0.216849099046E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2368902E-03 (-0.3076316E-03) number of electron 64.0000001 magnetization augmentation part -0.5577157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3639 2.1320 0.9958 0.6445 0.6445 0.2434 0.1765 0.0391 0.0209 0.0224 0.0224 0.1362 0.0674 0.1160 0.1028 0.0947 free energy = -0.221774936161E+02 energy without entropy= -0.216887735649E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1677323E-03 (-0.2077246E-03) number of electron 64.0000001 magnetization augmentation part -0.5545028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3629 2.2210 0.9270 0.7278 0.7278 0.2510 0.1864 0.1615 0.0391 0.0209 0.0224 0.0224 0.0674 0.1236 0.1097 0.1033 0.0947 free energy = -0.221776613483E+02 energy without entropy= -0.216888095271E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1965708E-03 (-0.1013925E-03) number of electron 64.0000001 magnetization augmentation part -0.5512101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3704 2.2932 0.8904 0.8904 0.6890 0.3717 0.2467 0.1782 0.0391 0.0224 0.0224 0.0209 0.1405 0.0674 0.1212 0.1084 0.0941 0.1013 free energy = -0.221774647776E+02 energy without entropy= -0.216903375117E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.4855612E-04 (-0.5066694E-04) number of electron 64.0000001 magnetization augmentation part -0.5545773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3871 2.3746 1.0454 1.0454 0.5986 0.5986 0.2506 0.1819 0.0209 0.0224 0.0224 0.0391 0.1508 0.1332 0.0674 0.1180 0.0941 0.1018 0.1018 free energy = -0.221775133337E+02 energy without entropy= -0.216885397342E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 20) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.7381144E-05 (-0.2690320E-04) number of electron 64.0000001 magnetization augmentation part -0.5540806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3982 2.4858 1.1529 1.1529 0.6402 0.6402 0.2605 0.2056 0.1849 0.0391 0.0224 0.0224 0.0209 0.1436 0.0674 0.1239 0.1091 0.1051 0.0957 0.0937 free energy = -0.221775207148E+02 energy without entropy= -0.216896513669E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 21) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2765142E-04 (-0.5234957E-05) number of electron 64.0000001 magnetization augmentation part -0.5558877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4080 2.5899 1.2356 1.2356 0.6628 0.6628 0.3429 0.2406 0.1868 0.1670 0.0391 0.0209 0.0224 0.0224 0.1404 0.0674 0.1233 0.1084 0.1030 0.0963 0.0932 free energy = -0.221774930634E+02 energy without entropy= -0.216889502446E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 22) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) : 0.1052658E-04 ( 0.2567201E-05) number of electron 64.0000001 magnetization augmentation part -0.5554288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4180 2.7160 1.2987 1.2987 0.6963 0.6963 0.4491 0.2425 0.2248 0.1744 0.0209 0.0224 0.0224 0.0391 0.1517 0.0674 0.1357 0.1220 0.1063 0.1041 0.0952 0.0929 free energy = -0.221774825368E+02 energy without entropy= -0.216893192557E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 23) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) : 0.8171311E-05 ( 0.6050940E-05) number of electron 64.0000001 magnetization augmentation part -0.5554288 magnetization free energy = -0.221774743655E+02 energy without entropy= -0.216891395149E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8189 2 -74.0314 3 -73.9999 4 -96.2542 5 -95.7265 6 -96.1585 7 -96.0623 8 -96.4205 9 -95.5778 10 -78.9077 11 -40.6934 12 -40.5356 13 -41.1633 14 -40.5471 15 -40.2377 16 -40.4798 17 -40.5718 18 -40.7374 19 -40.8324 20 -40.5435 21 -40.6449 22 -40.6714 23 -40.7498 24 -40.6526 25 -40.4444 26 -40.2119 27 -40.6960 28 -40.4518 29 -40.1644 E-fermi : -4.7923 XC(G=0): -3.4004 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6517 2.00000 2 -16.2800 2.00000 3 -16.2738 2.00000 4 -16.2251 2.00000 5 -12.6527 2.00000 6 -12.2492 2.00000 7 -11.7477 2.00000 8 -11.7185 2.00000 9 -11.6811 2.00000 10 -11.5756 2.00000 11 -7.2776 2.00000 12 -6.9454 2.00000 13 -5.3356 2.00083 14 -5.3012 2.00189 15 -5.2594 2.00467 16 -5.1791 2.01966 17 -5.1318 2.03731 18 -5.1102 2.04709 19 -5.0376 2.07091 20 -5.0316 2.07066 21 -4.9890 2.04663 22 -4.9758 2.02865 23 -4.9435 1.95601 24 -4.9406 1.94711 25 -4.8850 1.69920 26 -4.8800 1.66933 27 -4.8508 1.47288 28 -4.8409 1.39805 29 -4.8312 1.32255 30 -4.8200 1.23218 31 -4.8128 1.17276 32 -4.8015 1.07799 33 -4.7735 0.84195 34 -4.7705 0.81691 35 -4.7555 0.69442 36 -4.7447 0.60990 37 -4.7338 0.52801 38 -4.7032 0.32245 39 -4.6889 0.24169 40 -4.6834 0.21303 41 -4.6703 0.15135 42 -4.6440 0.05288 43 -4.6352 0.02751 44 -4.6314 0.01777 45 -4.6196 -0.00900 46 -4.6057 -0.03333 47 -4.5851 -0.05693 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6515 2.00000 2 -16.2800 2.00000 3 -16.2737 2.00000 4 -16.2251 2.00000 5 -12.6527 2.00000 6 -12.2491 2.00000 7 -11.7477 2.00000 8 -11.7185 2.00000 9 -11.6811 2.00000 10 -11.5757 2.00000 11 -7.2775 2.00000 12 -6.9453 2.00000 13 -5.3819 2.00025 14 -5.2946 2.00220 15 -5.2156 2.01078 16 -5.1762 2.02056 17 -5.1498 2.02984 18 -5.0638 2.06641 19 -5.0457 2.07039 20 -5.0170 2.06732 21 -5.0043 2.06061 22 -4.9635 2.00619 23 -4.9343 1.92658 24 -4.9298 1.91078 25 -4.8913 1.73463 26 -4.8769 1.64993 27 -4.8615 1.54845 28 -4.8447 1.42716 29 -4.8336 1.34193 30 -4.8245 1.26861 31 -4.8180 1.21563 32 -4.8002 1.06732 33 -4.7763 0.86493 34 -4.7706 0.81751 35 -4.7593 0.72534 36 -4.7465 0.62365 37 -4.7317 0.51250 38 -4.7298 0.49872 39 -4.7140 0.39064 40 -4.6976 0.28974 41 -4.6619 0.11599 42 -4.6538 0.08549 43 -4.6395 0.03955 44 -4.6231 -0.00176 45 -4.6170 -0.01422 46 -4.6002 -0.04109 47 -4.5783 -0.06188 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6515 2.00000 2 -16.2800 2.00000 3 -16.2737 2.00000 4 -16.2251 2.00000 5 -12.6527 2.00000 6 -12.2491 2.00000 7 -11.7477 2.00000 8 -11.7185 2.00000 9 -11.6811 2.00000 10 -11.5756 2.00000 11 -7.2776 2.00000 12 -6.9453 2.00000 13 -5.3339 2.00087 14 -5.2932 2.00227 15 -5.2841 2.00277 16 -5.1718 2.02194 17 -5.1233 2.04108 18 -5.0982 2.05264 19 -5.0581 2.06801 20 -5.0197 2.06824 21 -5.0016 2.05864 22 -4.9594 1.99711 23 -4.9455 1.96175 24 -4.9238 1.88841 25 -4.8871 1.71106 26 -4.8717 1.61728 27 -4.8657 1.57710 28 -4.8400 1.39104 29 -4.8367 1.36555 30 -4.8156 1.19566 31 -4.8094 1.14469 32 -4.8013 1.07643 33 -4.7705 0.81718 34 -4.7631 0.75593 35 -4.7502 0.65237 36 -4.7408 0.57964 37 -4.7324 0.51788 38 -4.7229 0.44989 39 -4.7033 0.32305 40 -4.6806 0.19903 41 -4.6650 0.12869 42 -4.6518 0.07860 43 -4.6288 0.01136 44 -4.6260 0.00461 45 -4.6192 -0.00996 46 -4.6030 -0.03728 47 -4.5746 -0.06406 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6515 2.00000 2 -16.2800 2.00000 3 -16.2737 2.00000 4 -16.2251 2.00000 5 -12.6527 2.00000 6 -12.2491 2.00000 7 -11.7477 2.00000 8 -11.7185 2.00000 9 -11.6811 2.00000 10 -11.5757 2.00000 11 -7.2775 2.00000 12 -6.9453 2.00000 13 -5.3621 2.00042 14 -5.3242 2.00110 15 -5.2572 2.00489 16 -5.1334 2.03662 17 -5.1103 2.04707 18 -5.0704 2.06424 19 -5.0531 2.06917 20 -5.0258 2.06983 21 -4.9987 2.05629 22 -4.9609 2.00055 23 -4.9423 1.95242 24 -4.9137 1.84657 25 -4.8936 1.74746 26 -4.8744 1.63446 27 -4.8648 1.57129 28 -4.8445 1.42534 29 -4.8373 1.37014 30 -4.8223 1.25098 31 -4.8151 1.19208 32 -4.8056 1.11241 33 -4.7799 0.89574 34 -4.7738 0.84428 35 -4.7538 0.68133 36 -4.7478 0.63372 37 -4.7414 0.58485 38 -4.7137 0.38858 39 -4.7097 0.36273 40 -4.7005 0.30650 41 -4.6787 0.18984 42 -4.6511 0.07607 43 -4.6455 0.05760 44 -4.6340 0.02429 45 -4.6251 0.00267 46 -4.5961 -0.04611 47 -4.5539 -0.07056 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.925 16.722 0.000 0.000 -0.000 0.000 0.000 -0.000 16.722 20.083 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.342 0.004 0.001 -10.182 0.005 0.002 0.000 0.000 0.004 -7.344 -0.001 0.005 -10.185 -0.001 -0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.180 0.000 0.000 -10.182 0.005 0.002 -13.471 0.008 0.003 0.000 0.000 0.005 -10.185 -0.001 0.008 -13.476 -0.001 -0.000 -0.000 0.002 -0.001 -10.180 0.003 -0.001 -13.469 total augmentation occupancy for first ion, spin component: 1 2.690 -0.320 -0.009 -0.006 0.017 0.001 0.002 -0.003 -0.320 0.042 0.010 0.000 -0.009 -0.000 -0.000 0.001 -0.009 0.010 1.019 0.036 0.013 -0.002 -0.001 -0.001 -0.006 0.000 0.036 1.004 -0.007 -0.001 -0.004 0.000 0.017 -0.009 0.013 -0.007 1.031 -0.001 0.000 -0.002 0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.004 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -253.36978 -143.94962 -339.29319 -40.72199 -16.58051 -0.72698 Hartree 312.21681 431.56701 269.49524 -30.64543 -15.33554 8.53826 E(xc) -193.24429 -193.16523 -193.32544 -0.01571 -0.07365 -0.05014 Local -694.88771 -921.01532 -550.23073 75.24742 32.21091 -0.63603 n-local 174.08212 167.76782 163.12632 -1.30179 0.05695 -3.13970 augment -35.07006 -33.61488 -32.24167 0.28504 0.03992 0.82886 Kinetic 666.62052 667.86558 662.44747 -2.78264 1.17073 -3.74876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1830942 -19.0753384 -14.5527133 0.0649123 1.4888122 1.0655208 in kB -13.4872877 -14.1491087 -10.7944571 0.0481486 1.1043246 0.7903487 external PRESSURE = -12.8102845 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.999E+01 -.229E+01 -.285E+01 -.100E+02 0.262E+01 0.277E+01 -.269E-01 -.401E+00 0.202E+00 0.172E-02 -.209E-02 -.204E-01 0.119E+02 -.593E+00 -.626E+01 -.123E+02 0.960E+00 0.608E+01 0.433E+00 -.402E+00 0.242E+00 -.780E-03 0.454E-02 -.207E-03 -.317E+02 -.779E+01 0.759E+00 0.316E+02 0.804E+01 -.915E+00 -.237E-01 -.230E+00 0.206E+00 -.107E-01 0.459E-02 -.526E-02 -.949E+00 0.431E+01 -.634E+01 0.746E+00 -.422E+01 0.696E+01 0.120E+00 -.379E-01 -.841E+00 -.432E-03 0.976E-02 0.101E-01 0.923E+00 0.162E+02 -.744E+00 -.380E+01 -.182E+02 0.183E+01 0.268E+01 0.192E+01 -.106E+01 -.923E-03 -.192E-02 -.853E-02 -.688E+01 -.179E+01 -.688E+01 0.704E+01 0.183E+01 0.680E+01 -.140E+00 -.614E-01 0.766E-01 -.315E-02 0.345E-02 -.149E-02 -.956E+01 0.446E+01 -.389E+01 0.966E+01 -.484E+01 0.438E+01 -.144E+00 0.553E+00 -.663E+00 -.166E-02 -.816E-02 0.127E-01 0.880E+01 0.289E+01 0.126E+01 -.893E+01 -.278E+01 -.140E+01 0.240E+00 -.104E+00 0.171E+00 0.131E-02 -.345E-02 -.319E-02 0.305E+02 -.139E+02 0.662E+01 -.334E+02 0.152E+02 -.587E+01 0.290E+01 -.131E+01 -.765E+00 0.640E-02 -.248E-02 -.261E-02 0.123E+01 0.943E+01 0.831E+01 -.781E+00 -.920E+01 -.820E+01 -.505E+00 -.244E+00 -.555E-01 0.826E-03 0.103E-01 -.134E-01 -.905E+01 0.552E+01 0.779E+01 0.113E+02 -.732E+01 -.825E+01 -.227E+01 0.185E+01 0.508E+00 0.200E-02 -.120E-02 -.674E-03 -.289E+01 -.126E+01 0.171E+01 0.285E+01 0.125E+01 -.167E+01 -.864E-02 0.137E-01 -.127E-01 -.312E-02 0.864E-03 0.791E-03 -.203E+02 -.383E+01 0.592E+01 0.230E+02 0.512E+01 -.668E+01 -.262E+01 -.121E+01 0.745E+00 -.392E-02 -.155E-02 0.847E-04 0.289E+01 -.376E+00 -.134E+01 -.280E+01 0.288E+00 0.141E+01 -.601E-02 0.130E-01 -.125E-01 0.236E-02 -.299E-02 0.775E-03 -.189E+01 -.172E+01 0.755E+00 0.180E+01 0.177E+01 -.769E+00 0.498E-02 0.422E-01 0.728E-01 -.709E-03 -.147E-02 0.151E-02 -.581E+01 -.462E+01 0.213E+01 0.581E+01 0.451E+01 -.211E+01 -.255E-01 0.966E-01 -.853E-02 -.166E-02 -.683E-04 -.165E-02 -.314E+01 -.173E+01 -.331E+01 0.319E+01 0.164E+01 0.333E+01 0.150E-02 -.254E-01 0.515E-01 -.161E-02 -.955E-04 -.347E-03 0.250E+01 -.506E+00 -.250E+01 -.252E+01 0.398E+00 0.246E+01 -.153E-01 0.156E-01 -.992E-02 0.205E-02 -.166E-03 0.137E-03 0.659E+01 0.171E+00 0.882E+00 -.655E+01 -.242E+00 -.889E+00 -.124E-01 0.286E-02 -.120E-01 0.234E-02 0.231E-02 -.965E-03 0.365E+01 -.868E+00 -.207E+01 -.367E+01 0.875E+00 0.198E+01 -.117E-01 -.342E-01 0.103E-01 0.730E-03 0.208E-02 -.133E-02 -.919E+00 -.131E+01 0.920E+00 0.855E+00 0.125E+01 -.941E+00 -.141E-01 -.428E-01 0.932E-02 0.499E-03 0.631E-03 0.325E-03 0.242E+01 -.102E+01 0.244E+01 -.240E+01 0.948E+00 -.231E+01 0.463E-02 -.331E-02 0.792E-02 0.313E-02 -.432E-03 0.188E-02 0.194E+01 -.180E+01 -.390E+01 -.196E+01 0.174E+01 0.379E+01 0.319E-01 0.400E-01 0.179E-02 -.132E-02 -.405E-02 0.197E-02 0.368E+01 0.701E+00 -.249E+01 -.363E+01 -.649E+00 0.239E+01 -.305E-01 -.373E-01 0.936E-02 0.233E-02 0.280E-02 -.118E-02 0.633E+01 0.133E+01 0.636E+00 -.620E+01 -.129E+01 -.606E+00 0.146E-01 0.395E-01 -.665E-01 0.308E-02 -.120E-02 0.831E-03 -.140E+01 0.135E+01 -.761E+00 0.148E+01 -.128E+01 0.813E+00 0.300E-02 0.968E-01 0.194E-03 -.329E-03 -.145E-02 -.383E-03 -.211E+01 -.157E+01 -.291E+01 0.205E+01 0.161E+01 0.288E+01 -.139E-01 -.419E-01 0.317E-01 -.407E-03 0.305E-05 -.148E-03 0.566E+01 -.133E+01 0.434E+01 -.561E+01 0.140E+01 -.436E+01 0.214E-01 -.405E-01 0.246E-01 0.271E-02 -.210E-02 -.138E-02 -.309E+01 0.152E+01 0.294E+01 0.317E+01 -.150E+01 -.291E+01 -.241E-01 -.313E-01 0.356E-02 -.249E-02 -.651E-03 0.177E-02 ----------------------------------------------------------------------------------------------- -.579E+00 -.429E+00 0.116E+01 0.533E-14 -.147E-13 0.400E-14 0.561E+00 0.429E+00 -.113E+01 -.175E-02 0.581E-02 -.303E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38206 12.16082 6.29345 -0.043720 -0.077322 0.100351 14.62100 7.19632 9.94876 0.077671 -0.030513 0.063365 6.46234 5.41993 5.29881 -0.063473 0.026533 0.044824 1.63297 3.49990 10.80713 -0.081375 0.065612 -0.207626 4.13245 1.08119 5.27105 -0.204262 -0.058228 0.026291 7.84150 2.88141 10.60422 0.011987 -0.014536 -0.002886 4.33999 -0.42638 11.16255 -0.041841 0.169635 -0.161763 10.45334 -0.00342 6.73430 0.110204 0.001237 0.033658 0.04386 8.59586 3.82399 0.015270 0.018948 -0.023542 2.62272 5.45833 4.41979 -0.055768 0.000453 0.033377 1.23096 7.64292 3.54195 -0.022860 0.054848 0.051976 7.83834 7.91499 1.81732 -0.053553 0.002544 0.031899 5.48289 1.69542 4.89220 0.091914 0.073817 -0.022448 12.22772 12.07279 11.77305 0.087269 -0.078193 0.059322 1.56483 8.92255 0.45830 -0.085160 0.095570 0.060430 4.46855 8.72307 4.05800 -0.024163 -0.012329 0.011067 3.82128 6.99818 8.56638 0.047950 -0.117522 0.067419 10.39138 8.67670 10.37412 -0.029468 -0.092607 -0.056247 14.36655 4.07314 5.35887 0.027194 -0.066526 -0.019832 13.07190 2.83560 8.36237 -0.031375 -0.025020 -0.079975 10.35822 4.72079 6.09731 -0.077682 -0.103854 -0.011300 11.99179 2.86051 2.81899 0.034397 -0.080426 0.144758 -0.07953 10.82403 9.65345 0.006669 -0.021141 -0.099571 11.47402 5.18299 10.41636 0.019715 0.016861 -0.088898 12.85107 8.36673 6.91522 0.147517 0.084614 -0.036198 7.24745 10.21743 8.50973 0.083647 0.164288 0.052497 7.51136 6.91360 8.91398 -0.077758 -0.005447 -0.003040 12.93860 -0.72030 3.18834 0.074633 0.025738 -0.001455 8.18976 1.70384 3.19695 0.056421 -0.017035 0.033545 ----------------------------------------------------------------------------------- total drift: -0.019769 0.005611 -0.001736 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -22.1774743655 eV energy without entropy= -21.6891395149 energy(sigma->0) = -22.01469608 d Force =-0.2570291E+00[-0.227E+00,-0.287E+00] d Energy =-0.2561595E+00-0.870E-03 d Force = 0.9092427E+01[ 0.855E+01, 0.964E+01] d Ewald = 0.9092386E+01 0.404E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.226E-01 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 60.2061 eigenvalue spectrum of G is174.6571174.6571 41.9968 41.9968 26.0396 15.2578 1.9012 5.1425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5928386E+00 (-0.1242113E+02) number of electron 64.0000020 magnetization augmentation part -0.5333686 magnetization free energy = -0.215846439813E+02 energy without entropy= -0.210811746249E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.1707350E+01 (-0.6991326E+00) number of electron 64.0000008 magnetization augmentation part -0.3040794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0522 0.0522 free energy = -0.232919941964E+02 energy without entropy= -0.231552423637E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1034626E+01 (-0.1686875E+00) number of electron 64.0000025 magnetization augmentation part -0.7111267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1226 0.2192 0.0260 free energy = -0.222573686056E+02 energy without entropy= -0.218080113606E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1338226E+00 (-0.1579455E+00) number of electron 64.0000029 magnetization augmentation part -0.6698225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1386 0.3484 0.0434 0.0241 free energy = -0.221235460122E+02 energy without entropy= -0.217569785244E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9035936E-01 (-0.1467451E+00) number of electron 64.0000003 magnetization augmentation part -0.4855458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1676 0.5296 0.0878 0.0305 0.0226 free energy = -0.222139053765E+02 energy without entropy= -0.217632019343E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4928055E-01 (-0.2019191E+00) number of electron 64.0000032 magnetization augmentation part -0.0781313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1549 0.5775 0.1080 0.0373 0.0235 0.0285 free energy = -0.222631859295E+02 energy without entropy= -0.219478739616E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 7) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3140516E+00 (-0.7650767E-01) number of electron 64.0000015 magnetization augmentation part -0.7008688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1500 0.5834 0.1441 0.0869 0.0352 0.0238 0.0267 free energy = -0.219491343194E+02 energy without entropy= -0.213907111915E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 8) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.6406661E-02 (-0.2711308E-01) number of electron 64.0000022 magnetization augmentation part -0.4958433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1420 0.5589 0.1895 0.1022 0.0601 0.0333 0.0239 0.0263 free energy = -0.219427276583E+02 energy without entropy= -0.214556181602E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2503904E-01 (-0.2396238E-01) number of electron 64.0000018 magnetization augmentation part -0.4537040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1395 0.4102 0.4102 0.1137 0.0747 0.0341 0.0266 0.0238 0.0228 free energy = -0.219677666984E+02 energy without entropy= -0.214980540964E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.3652583E-01 (-0.1836464E-01) number of electron 64.0000021 magnetization augmentation part -0.5294852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1716 0.5556 0.5556 0.1550 0.1013 0.0710 0.0345 0.0266 0.0238 0.0213 free energy = -0.219312408641E+02 energy without entropy= -0.214249160195E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2394463E-02 (-0.6472281E-02) number of electron 64.0000020 magnetization augmentation part -0.5348333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2089 0.7347 0.7347 0.2185 0.1281 0.0979 0.0694 0.0344 0.0266 0.0238 0.0213 free energy = -0.219336353274E+02 energy without entropy= -0.214221015626E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1261045E-02 (-0.3836039E-02) number of electron 64.0000019 magnetization augmentation part -0.5504614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2567 0.9846 0.9846 0.3097 0.1668 0.1117 0.0910 0.0694 0.0344 0.0266 0.0238 0.0213 free energy = -0.219323742827E+02 energy without entropy= -0.214177394169E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 13) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2377361E-03 (-0.2416334E-02) number of electron 64.0000020 magnetization augmentation part -0.5747312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2934 1.2187 1.2187 0.3954 0.1916 0.1319 0.1011 0.0882 0.0693 0.0344 0.0266 0.0238 0.0213 free energy = -0.219326120188E+02 energy without entropy= -0.214056531345E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 14) --------------------------------------- eigenvalue-minimisations : 705 total energy-change (2. order) : 0.1450491E-02 (-0.1470437E-02) number of electron 64.0000019 magnetization augmentation part -0.5772646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3022 1.3050 1.3050 0.4139 0.2207 0.1945 0.1278 0.0982 0.0877 0.0692 0.0344 0.0266 0.0238 0.0213 free energy = -0.219311615279E+02 energy without entropy= -0.214087490398E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 15) --------------------------------------- eigenvalue-minimisations : 713 total energy-change (2. order) : 0.6046366E-04 (-0.1014449E-02) number of electron 64.0000019 magnetization augmentation part -0.5732731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3150 1.3676 1.3676 0.4202 0.4202 0.2081 0.1472 0.1192 0.0978 0.0871 0.0692 0.0344 0.0266 0.0238 0.0213 free energy = -0.219311010643E+02 energy without entropy= -0.214083946395E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.5864914E-03 (-0.5506400E-03) number of electron 64.0000019 magnetization augmentation part -0.5654009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3358 1.7902 1.1410 0.5602 0.5602 0.2206 0.1707 0.1278 0.1060 0.0973 0.0874 0.0692 0.0344 0.0266 0.0238 0.0213 free energy = -0.219316875557E+02 energy without entropy= -0.214100790569E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4733728E-04 (-0.4980482E-03) number of electron 64.0000020 magnetization augmentation part -0.5554332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3489 2.1036 1.0280 0.6492 0.6492 0.2463 0.1905 0.1439 0.1227 0.0692 0.0964 0.0915 0.0851 0.0344 0.0266 0.0238 0.0213 free energy = -0.219317348930E+02 energy without entropy= -0.214171462696E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 18) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3424382E-03 (-0.3130060E-03) number of electron 64.0000020 magnetization augmentation part -0.5530523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3469 2.1791 0.9862 0.6880 0.6880 0.2728 0.2173 0.1702 0.1351 0.0344 0.0266 0.0238 0.0213 0.1177 0.0692 0.0980 0.0874 0.0827 free energy = -0.219313924547E+02 energy without entropy= -0.214160930261E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 19) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.5262671E-04 (-0.1236117E-03) number of electron 64.0000020 magnetization augmentation part -0.5531782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3527 2.2498 0.9250 0.7592 0.7592 0.3924 0.2550 0.1837 0.0344 0.0266 0.0238 0.0213 0.1391 0.1250 0.1159 0.0692 0.0966 0.0885 0.0833 free energy = -0.219313398280E+02 energy without entropy= -0.214155625896E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 20) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.6220552E-04 (-0.6693949E-04) number of electron 64.0000020 magnetization augmentation part -0.5553587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3732 2.3489 0.9827 0.9827 0.8083 0.5106 0.2751 0.1917 0.1753 0.1448 0.0344 0.0266 0.0238 0.0213 0.1215 0.0692 0.1054 0.0978 0.0876 0.0827 free energy = -0.219314020336E+02 energy without entropy= -0.214146939182E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 21) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1487178E-04 (-0.4665718E-04) number of electron 64.0000020 magnetization augmentation part -0.5556053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3949 2.5045 1.1888 1.1888 0.7531 0.5747 0.3101 0.2371 0.1854 0.0344 0.0266 0.0238 0.0213 0.1542 0.1385 0.1199 0.0692 0.0998 0.0973 0.0879 0.0826 free energy = -0.219314169053E+02 energy without entropy= -0.214152271984E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 22) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5051457E-05 (-0.3534146E-04) number of electron 64.0000020 magnetization augmentation part -0.5562466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4040 2.6221 1.2840 1.2840 0.6664 0.6664 0.3696 0.2572 0.2096 0.1770 0.0344 0.0266 0.0238 0.0213 0.1481 0.1368 0.1199 0.0692 0.0994 0.0980 0.0878 0.0826 free energy = -0.219314118539E+02 energy without entropy= -0.214151026474E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 23) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1365369E-04 (-0.1475880E-04) number of electron 64.0000020 magnetization augmentation part -0.5548976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4072 2.7058 1.4100 1.2409 0.6815 0.6815 0.4151 0.2994 0.2346 0.1766 0.1681 0.0344 0.0266 0.0238 0.0213 0.1515 0.1304 0.1205 0.0692 0.0984 0.0984 0.0878 0.0826 free energy = -0.219313982002E+02 energy without entropy= -0.214158150729E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 24) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.9498462E-05 (-0.4851683E-05) number of electron 64.0000020 magnetization augmentation part -0.5548976 magnetization free energy = -0.219314076987E+02 energy without entropy= -0.214158909491E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8111 2 -74.0282 3 -73.9897 4 -96.2269 5 -95.7279 6 -96.1536 7 -96.0700 8 -96.3988 9 -95.6112 10 -78.8993 11 -40.7090 12 -40.5211 13 -41.1062 14 -40.5727 15 -40.2471 16 -40.4586 17 -40.5637 18 -40.7311 19 -40.8106 20 -40.5572 21 -40.6462 22 -40.6431 23 -40.7102 24 -40.6655 25 -40.4509 26 -40.2057 27 -40.6707 28 -40.4364 29 -40.1415 E-fermi : -4.7878 XC(G=0): -3.4056 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6465 2.00000 2 -16.2766 2.00000 3 -16.2675 2.00000 4 -16.2206 2.00000 5 -12.6157 2.00000 6 -12.2821 2.00000 7 -11.7433 2.00000 8 -11.7157 2.00000 9 -11.6753 2.00000 10 -11.5740 2.00000 11 -7.2634 2.00000 12 -6.9645 2.00000 13 -5.3215 2.00106 14 -5.2899 2.00221 15 -5.2416 2.00610 16 -5.1414 2.03139 17 -5.1205 2.04032 18 -5.1048 2.04755 19 -5.0312 2.07090 20 -5.0266 2.07061 21 -4.9777 2.03812 22 -4.9588 2.00551 23 -4.9380 1.95267 24 -4.9249 1.90921 25 -4.8862 1.73109 26 -4.8720 1.64739 27 -4.8462 1.47145 28 -4.8365 1.39845 29 -4.8253 1.31125 30 -4.8133 1.21358 31 -4.8065 1.15743 32 -4.7969 1.07702 33 -4.7751 0.89233 34 -4.7640 0.79979 35 -4.7541 0.71921 36 -4.7407 0.61309 37 -4.7288 0.52380 38 -4.6996 0.32809 39 -4.6851 0.24489 40 -4.6752 0.19439 41 -4.6690 0.16525 42 -4.6470 0.07743 43 -4.6371 0.04558 44 -4.6319 0.03069 45 -4.6233 0.00874 46 -4.6090 -0.02066 47 -4.5849 -0.05312 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6464 2.00000 2 -16.2766 2.00000 3 -16.2674 2.00000 4 -16.2206 2.00000 5 -12.6156 2.00000 6 -12.2821 2.00000 7 -11.7433 2.00000 8 -11.7156 2.00000 9 -11.6753 2.00000 10 -11.5741 2.00000 11 -7.2633 2.00000 12 -6.9645 2.00000 13 -5.3667 2.00033 14 -5.2825 2.00260 15 -5.1901 2.01541 16 -5.1533 2.02679 17 -5.1430 2.03073 18 -5.0611 2.06584 19 -5.0437 2.07007 20 -4.9925 2.05476 21 -4.9861 2.04843 22 -4.9545 1.99623 23 -4.9284 1.92194 24 -4.9243 1.90725 25 -4.8856 1.72804 26 -4.8712 1.64256 27 -4.8547 1.53255 28 -4.8408 1.43159 29 -4.8327 1.36915 30 -4.8165 1.24032 31 -4.8063 1.15595 32 -4.7922 1.03703 33 -4.7711 0.85927 34 -4.7611 0.77650 35 -4.7541 0.71909 36 -4.7431 0.63160 37 -4.7296 0.52940 38 -4.7271 0.51175 39 -4.7099 0.39251 40 -4.6964 0.30890 41 -4.6614 0.13208 42 -4.6573 0.11560 43 -4.6390 0.05143 44 -4.6239 0.01025 45 -4.6215 0.00471 46 -4.6031 -0.03058 47 -4.5757 -0.06062 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6464 2.00000 2 -16.2766 2.00000 3 -16.2674 2.00000 4 -16.2206 2.00000 5 -12.6156 2.00000 6 -12.2821 2.00000 7 -11.7433 2.00000 8 -11.7157 2.00000 9 -11.6753 2.00000 10 -11.5740 2.00000 11 -7.2634 2.00000 12 -6.9645 2.00000 13 -5.3228 2.00102 14 -5.2783 2.00286 15 -5.2531 2.00485 16 -5.1646 2.02284 17 -5.1049 2.04750 18 -5.0927 2.05312 19 -5.0557 2.06745 20 -5.0045 2.06352 21 -4.9852 2.04746 22 -4.9480 1.98065 23 -4.9367 1.94884 24 -4.9110 1.85423 25 -4.8812 1.70278 26 -4.8684 1.62473 27 -4.8618 1.58093 28 -4.8356 1.39159 29 -4.8275 1.32846 30 -4.8071 1.16252 31 -4.8054 1.14817 32 -4.7932 1.04575 33 -4.7692 0.84315 34 -4.7592 0.76056 35 -4.7477 0.66805 36 -4.7351 0.57090 37 -4.7286 0.52263 38 -4.7259 0.50305 39 -4.7021 0.34300 40 -4.6753 0.19482 41 -4.6611 0.13096 42 -4.6480 0.08104 43 -4.6381 0.04862 44 -4.6255 0.01412 45 -4.6171 -0.00506 46 -4.6039 -0.02936 47 -4.5852 -0.05291 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6463 2.00000 2 -16.2766 2.00000 3 -16.2674 2.00000 4 -16.2205 2.00000 5 -12.6156 2.00000 6 -12.2821 2.00000 7 -11.7433 2.00000 8 -11.7156 2.00000 9 -11.6753 2.00000 10 -11.5741 2.00000 11 -7.2633 2.00000 12 -6.9644 2.00000 13 -5.3493 2.00053 14 -5.3032 2.00163 15 -5.2366 2.00673 16 -5.1219 2.03973 17 -5.1041 2.04785 18 -5.0649 2.06458 19 -5.0489 2.06913 20 -5.0055 2.06408 21 -4.9807 2.04211 22 -4.9472 1.97847 23 -4.9334 1.93863 24 -4.9064 1.83383 25 -4.8860 1.73022 26 -4.8667 1.61357 27 -4.8610 1.57571 28 -4.8376 1.40700 29 -4.8336 1.37614 30 -4.8151 1.22858 31 -4.8071 1.16279 32 -4.7967 1.07492 33 -4.7750 0.89217 34 -4.7692 0.84297 35 -4.7518 0.70054 36 -4.7456 0.65163 37 -4.7335 0.55839 38 -4.7124 0.40959 39 -4.7048 0.35982 40 -4.7011 0.33726 41 -4.6788 0.21238 42 -4.6512 0.09225 43 -4.6454 0.07182 44 -4.6392 0.05203 45 -4.6291 0.02315 46 -4.5925 -0.04508 47 -4.5514 -0.07032 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.342 0.003 0.001 -10.180 0.005 0.002 0.000 0.000 0.003 -7.343 -0.001 0.005 -10.183 -0.001 -0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.179 0.000 0.000 -10.180 0.005 0.002 -13.469 0.007 0.003 0.000 0.000 0.005 -10.183 -0.001 0.007 -13.473 -0.002 -0.000 -0.000 0.002 -0.001 -10.179 0.003 -0.002 -13.467 total augmentation occupancy for first ion, spin component: 1 2.694 -0.322 -0.011 -0.007 0.018 0.001 0.002 -0.003 -0.322 0.042 0.011 0.003 -0.010 -0.000 -0.000 0.001 -0.011 0.011 1.019 0.032 0.015 -0.002 -0.001 -0.001 -0.007 0.003 0.032 1.003 -0.007 -0.001 -0.003 0.000 0.018 -0.010 0.015 -0.007 1.030 -0.001 0.000 -0.002 0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -249.49896 -155.15120 -341.61383 -39.74658 -14.55475 -0.04980 Hartree 316.14510 421.03305 266.69172 -29.70460 -13.96621 9.40015 E(xc) -193.25826 -193.18726 -193.34295 -0.01072 -0.07447 -0.05279 Local -702.23300 -899.62976 -545.38662 73.49994 28.44134 -1.84159 n-local 173.90430 167.98348 163.22386 -1.35763 0.31256 -3.28638 augment -35.01089 -33.66505 -32.25866 0.29910 -0.02170 0.87115 Kinetic 666.52994 668.39602 662.91947 -2.97173 1.26704 -3.88746 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.9524915 -18.7514337 -14.2977257 0.0077807 1.4038112 1.1532893 in kB -13.3162384 -13.9088528 -10.6053204 0.0057713 1.0412752 0.8554509 external PRESSURE = -12.6101372 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+02 -.204E+01 -.331E+01 -.106E+02 0.230E+01 0.328E+01 0.339E-01 -.321E+00 0.962E-01 -.626E-02 0.620E-02 -.562E-02 0.113E+02 -.560E+00 -.535E+01 -.115E+02 0.874E+00 0.513E+01 0.215E+00 -.333E+00 0.289E+00 0.861E-02 -.126E-02 0.701E-02 -.310E+02 -.768E+01 0.136E+00 0.309E+02 0.795E+01 -.299E+00 0.167E-01 -.253E+00 0.206E+00 -.104E-01 0.764E-03 -.256E-02 -.570E+00 0.412E+01 -.424E+01 0.335E+00 -.392E+01 0.475E+01 0.210E+00 -.228E+00 -.679E+00 -.288E-02 0.852E-02 0.121E-01 0.135E+01 0.162E+02 -.151E+01 -.425E+01 -.182E+02 0.262E+01 0.284E+01 0.199E+01 -.113E+01 -.351E-02 0.127E-01 -.423E-02 -.678E+01 -.178E+01 -.602E+01 0.695E+01 0.175E+01 0.589E+01 -.155E+00 0.393E-01 0.154E+00 -.189E-02 0.535E-02 -.142E-02 -.886E+01 0.437E+01 -.262E+01 0.897E+01 -.474E+01 0.323E+01 -.120E+00 0.514E+00 -.804E+00 -.126E-01 -.865E-02 0.657E-02 0.733E+01 0.275E+01 0.115E+01 -.751E+01 -.260E+01 -.127E+01 0.313E+00 -.190E+00 0.153E+00 0.332E-02 -.272E-02 -.512E-03 0.309E+02 -.147E+02 0.513E+01 -.337E+02 0.161E+02 -.421E+01 0.283E+01 -.141E+01 -.926E+00 0.429E-02 -.140E-01 -.731E-02 0.770E+00 0.956E+01 0.680E+01 -.279E+00 -.938E+01 -.668E+01 -.564E+00 -.148E+00 -.769E-01 -.433E-03 0.434E-03 -.137E-01 -.865E+01 0.528E+01 0.838E+01 0.109E+02 -.708E+01 -.895E+01 -.227E+01 0.185E+01 0.599E+00 0.104E-02 -.693E-02 -.231E-02 -.283E+01 -.121E+01 0.156E+01 0.280E+01 0.120E+01 -.153E+01 -.966E-02 0.148E-01 -.136E-01 -.466E-03 -.247E-03 -.116E-03 -.199E+02 -.393E+01 0.544E+01 0.225E+02 0.516E+01 -.613E+01 -.257E+01 -.121E+01 0.708E+00 0.174E-02 0.499E-02 -.365E-03 0.265E+01 -.272E+00 -.106E+01 -.256E+01 0.190E+00 0.116E+01 -.526E-02 0.114E-01 -.103E-01 0.355E-02 -.209E-02 0.300E-03 -.184E+01 -.174E+01 0.845E+00 0.176E+01 0.180E+01 -.880E+00 0.808E-02 0.422E-01 0.660E-01 -.115E-02 -.217E-02 0.574E-03 -.568E+01 -.453E+01 0.192E+01 0.567E+01 0.444E+01 -.190E+01 -.273E-01 0.995E-01 -.979E-02 -.127E-02 -.565E-02 -.882E-03 -.287E+01 -.155E+01 -.321E+01 0.291E+01 0.149E+01 0.321E+01 0.141E-02 -.158E-01 0.474E-01 -.246E-02 -.324E-02 0.499E-03 0.247E+01 -.668E+00 -.242E+01 -.248E+01 0.555E+00 0.238E+01 -.159E-01 0.164E-01 -.102E-01 0.174E-02 0.137E-02 0.755E-03 0.657E+01 0.305E+00 0.628E+00 -.651E+01 -.371E+00 -.604E+00 -.106E-01 0.751E-02 -.111E-01 0.115E-02 0.210E-02 -.325E-02 0.333E+01 -.740E+00 -.210E+01 -.338E+01 0.737E+00 0.198E+01 -.215E-01 -.355E-01 0.317E-02 0.270E-02 0.173E-02 0.651E-03 -.947E+00 -.103E+01 0.879E+00 0.884E+00 0.100E+01 -.886E+00 -.128E-01 -.364E-01 0.676E-02 0.770E-03 -.120E-03 -.233E-02 0.220E+01 -.917E+00 0.191E+01 -.220E+01 0.823E+00 -.183E+01 0.241E-02 -.311E-02 0.225E-03 0.438E-02 0.947E-03 0.154E-02 0.182E+01 -.166E+01 -.350E+01 -.185E+01 0.162E+01 0.343E+01 0.310E-01 0.424E-01 0.567E-02 -.115E-02 -.978E-03 0.318E-02 0.370E+01 0.939E+00 -.242E+01 -.362E+01 -.855E+00 0.232E+01 -.268E-01 -.344E-01 0.940E-02 0.315E-02 0.269E-02 -.592E-04 0.585E+01 0.102E+01 0.784E+00 -.575E+01 -.984E+00 -.725E+00 0.106E-01 0.418E-01 -.599E-01 0.194E-02 -.130E-02 0.790E-03 -.156E+01 0.121E+01 -.590E+00 0.159E+01 -.114E+01 0.679E+00 -.348E-02 0.972E-01 0.870E-02 0.195E-02 -.236E-02 0.580E-03 -.192E+01 -.154E+01 -.274E+01 0.187E+01 0.156E+01 0.272E+01 -.127E-01 -.451E-01 0.338E-01 -.756E-03 0.228E-02 -.141E-02 0.540E+01 -.115E+01 0.405E+01 -.536E+01 0.122E+01 -.408E+01 0.198E-01 -.399E-01 0.248E-01 0.168E-02 0.128E-02 -.338E-02 -.339E+01 0.154E+01 0.281E+01 0.345E+01 -.152E+01 -.280E+01 -.280E-01 -.309E-01 0.385E-03 0.137E-02 0.148E-02 0.288E-02 ----------------------------------------------------------------------------------------------- -.681E+00 -.438E+00 0.133E+01 -.204E-13 -.444E-15 0.266E-14 0.678E+00 0.430E+00 -.132E+01 -.185E-02 0.109E-02 -.120E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38729 12.22291 6.22966 -0.023943 -0.049889 0.060806 14.55467 7.15664 9.95904 0.009816 -0.019613 0.072770 6.50270 5.40562 5.27713 -0.046395 0.017428 0.040229 1.72406 3.43201 10.98844 -0.028417 -0.016729 -0.156145 4.17337 1.07038 5.25208 -0.066535 -0.028615 -0.020383 7.83564 2.91906 10.64644 0.018036 0.019324 0.022010 4.46455 -0.52987 11.24717 -0.022380 0.140761 -0.187785 10.37548 -0.04028 6.70883 0.134062 -0.040561 0.034008 0.05585 8.55199 3.83619 0.053685 -0.010870 -0.014922 2.65320 5.47275 4.38789 -0.072402 0.031365 0.034761 1.23261 7.60560 3.50364 -0.019211 0.043669 0.027545 7.88244 7.91635 1.78231 -0.045240 0.006912 0.017821 5.53162 1.70010 4.88445 -0.038020 0.019100 0.014450 12.18568 12.13174 11.80346 0.096051 -0.072049 0.087324 1.60101 8.83843 0.40717 -0.078348 0.099146 0.031151 4.47619 8.74065 4.05267 -0.040784 0.006617 0.011443 3.77957 7.09414 8.51711 0.035686 -0.082453 0.051784 10.42215 8.71628 10.41876 -0.019916 -0.095129 -0.051051 14.37348 4.12902 5.37221 0.048435 -0.055782 0.009197 13.03327 2.81845 8.36309 -0.066186 -0.036565 -0.121318 10.39921 4.83057 6.12314 -0.074583 -0.067040 -0.002970 11.95809 2.90025 2.65666 0.008659 -0.096419 0.077104 -0.09141 10.89496 9.70404 -0.002952 0.002867 -0.059892 11.47058 5.22332 10.49032 0.056775 0.052622 -0.087926 12.73599 8.30557 6.93475 0.107981 0.081468 -0.000802 7.15787 10.13738 8.50126 0.035490 0.160396 0.098615 7.57944 6.87342 8.92375 -0.056626 -0.024061 0.011753 12.88706 -0.73652 3.15395 0.062001 0.026881 -0.009974 8.13772 1.70800 3.15132 0.035258 -0.012780 0.010397 ----------------------------------------------------------------------------------- total drift: -0.005227 -0.006133 0.001937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.9314076987 eV energy without entropy= -21.4158909491 energy(sigma->0) = -21.75956878 d Force =-0.2475592E+00[-0.206E+00,-0.289E+00] d Energy =-0.2460667E+00-0.149E-02 d Force = 0.9650300E+01[ 0.895E+01, 0.104E+02] d Ewald = 0.9651394E+01-0.109E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.164E-01 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 150.5040 eigenvalue spectrum of G is828.8600264.6442129.8621 42.1454 42.1454 1.8819 5.3623 15.2850 24.3495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5278460E-02 (-0.5230805E-01) number of electron 64.0000023 magnetization augmentation part -0.5541090 magnetization free energy = -0.219366766599E+02 energy without entropy= -0.214206775267E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1954300E-01 (-0.6926966E-02) number of electron 64.0000018 magnetization augmentation part -0.5793987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0229 0.0229 free energy = -0.219562196574E+02 energy without entropy= -0.214292638346E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 478 total energy-change (2. order) : 0.2300983E-01 (-0.5294980E-02) number of electron 64.0000024 magnetization augmentation part -0.5408686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0794 0.1361 0.0227 free energy = -0.219332098238E+02 energy without entropy= -0.214228743439E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5585045E-02 (-0.1090083E-02) number of electron 64.0000022 magnetization augmentation part -0.5953165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1005 0.2526 0.0222 0.0268 free energy = -0.219387948689E+02 energy without entropy= -0.214124702164E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 5) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.9917233E-03 (-0.8625393E-03) number of electron 64.0000024 magnetization augmentation part -0.5513855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1086 0.3381 0.0521 0.0209 0.0233 free energy = -0.219378031456E+02 energy without entropy= -0.214220620739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9349452E-03 (-0.7425580E-03) number of electron 64.0000022 magnetization augmentation part -0.5350439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1456 0.5442 0.1128 0.0299 0.0226 0.0188 free energy = -0.219387380907E+02 energy without entropy= -0.214252812578E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 7) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1180990E-02 (-0.4296984E-03) number of electron 64.0000023 magnetization augmentation part -0.5561416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1495 0.6071 0.1405 0.0787 0.0292 0.0226 0.0188 free energy = -0.219375571010E+02 energy without entropy= -0.214215017287E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 8) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) :-0.7464629E-03 (-0.3079258E-03) number of electron 64.0000023 magnetization augmentation part -0.5526995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1419 0.6386 0.1761 0.0905 0.0293 0.0226 0.0188 0.0177 free energy = -0.219383035638E+02 energy without entropy= -0.214254100369E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 9) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.8929877E-03 (-0.2225856E-03) number of electron 64.0000023 magnetization augmentation part -0.5560227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1483 0.6097 0.2742 0.1242 0.0904 0.0294 0.0226 0.0188 0.0173 free energy = -0.219374105761E+02 energy without entropy= -0.214201668970E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 10) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.2394828E-03 (-0.2894818E-04) number of electron 64.0000023 magnetization augmentation part -0.5542741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1736 0.5433 0.5433 0.1898 0.1098 0.0881 0.0294 0.0226 0.0188 0.0172 free energy = -0.219376500589E+02 energy without entropy= -0.214214850735E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1053643E-04 (-0.1566760E-04) number of electron 64.0000023 magnetization augmentation part -0.5549973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2227 0.7744 0.7744 0.2476 0.1498 0.1072 0.0860 0.0294 0.0226 0.0188 0.0172 free energy = -0.219376605954E+02 energy without entropy= -0.214209797799E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 12) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.3581445E-05 (-0.7467323E-05) number of electron 64.0000023 magnetization augmentation part -0.5549973 magnetization free energy = -0.219376570139E+02 energy without entropy= -0.214212423192E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8115 2 -74.0296 3 -73.9902 4 -96.2273 5 -95.7266 6 -96.1536 7 -96.0707 8 -96.3981 9 -95.6124 10 -78.8992 11 -40.7194 12 -40.5218 13 -41.1082 14 -40.5745 15 -40.2482 16 -40.4558 17 -40.5630 18 -40.7328 19 -40.8121 20 -40.5604 21 -40.6471 22 -40.6432 23 -40.7111 24 -40.6657 25 -40.4515 26 -40.2062 27 -40.6703 28 -40.4340 29 -40.1408 E-fermi : -4.7878 XC(G=0): -3.4055 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6462 2.00000 2 -16.2772 2.00000 3 -16.2675 2.00000 4 -16.2204 2.00000 5 -12.6166 2.00000 6 -12.2895 2.00000 7 -11.7427 2.00000 8 -11.7159 2.00000 9 -11.6752 2.00000 10 -11.5732 2.00000 11 -7.2631 2.00000 12 -6.9678 2.00000 13 -5.3223 2.00103 14 -5.2909 2.00216 15 -5.2432 2.00591 16 -5.1428 2.03081 17 -5.1200 2.04054 18 -5.1045 2.04765 19 -5.0308 2.07089 20 -5.0266 2.07061 21 -4.9773 2.03764 22 -4.9585 2.00496 23 -4.9382 1.95350 24 -4.9250 1.90969 25 -4.8866 1.73347 26 -4.8715 1.64441 27 -4.8462 1.47191 28 -4.8362 1.39654 29 -4.8253 1.31145 30 -4.8132 1.21316 31 -4.8060 1.15370 32 -4.7970 1.07793 33 -4.7753 0.89494 34 -4.7639 0.79913 35 -4.7543 0.72090 36 -4.7408 0.61403 37 -4.7289 0.52495 38 -4.7001 0.33128 39 -4.6849 0.24422 40 -4.6748 0.19288 41 -4.6692 0.16648 42 -4.6476 0.07955 43 -4.6368 0.04482 44 -4.6315 0.02984 45 -4.6229 0.00788 46 -4.6093 -0.02019 47 -4.5844 -0.05356 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6461 2.00000 2 -16.2772 2.00000 3 -16.2675 2.00000 4 -16.2204 2.00000 5 -12.6165 2.00000 6 -12.2895 2.00000 7 -11.7427 2.00000 8 -11.7158 2.00000 9 -11.6752 2.00000 10 -11.5733 2.00000 11 -7.2630 2.00000 12 -6.9677 2.00000 13 -5.3676 2.00032 14 -5.2834 2.00255 15 -5.1927 2.01476 16 -5.1526 2.02706 17 -5.1437 2.03047 18 -5.0608 2.06593 19 -5.0437 2.07006 20 -4.9927 2.05496 21 -4.9861 2.04851 22 -4.9541 1.99535 23 -4.9283 1.92145 24 -4.9241 1.90669 25 -4.8852 1.72586 26 -4.8708 1.63991 27 -4.8550 1.53460 28 -4.8409 1.43259 29 -4.8333 1.37421 30 -4.8163 1.23839 31 -4.8060 1.15373 32 -4.7921 1.03681 33 -4.7709 0.85809 34 -4.7610 0.77602 35 -4.7542 0.72050 36 -4.7428 0.62960 37 -4.7301 0.53345 38 -4.7274 0.51372 39 -4.7093 0.38910 40 -4.6966 0.31034 41 -4.6616 0.13318 42 -4.6578 0.11761 43 -4.6390 0.05140 44 -4.6244 0.01160 45 -4.6212 0.00413 46 -4.6026 -0.03126 47 -4.5754 -0.06080 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6461 2.00000 2 -16.2772 2.00000 3 -16.2675 2.00000 4 -16.2204 2.00000 5 -12.6165 2.00000 6 -12.2895 2.00000 7 -11.7427 2.00000 8 -11.7159 2.00000 9 -11.6752 2.00000 10 -11.5732 2.00000 11 -7.2631 2.00000 12 -6.9677 2.00000 13 -5.3236 2.00100 14 -5.2797 2.00277 15 -5.2547 2.00470 16 -5.1641 2.02298 17 -5.1057 2.04710 18 -5.0922 2.05329 19 -5.0563 2.06728 20 -5.0047 2.06364 21 -4.9847 2.04693 22 -4.9474 1.97915 23 -4.9364 1.94815 24 -4.9111 1.85483 25 -4.8812 1.70279 26 -4.8685 1.62521 27 -4.8619 1.58237 28 -4.8356 1.39209 29 -4.8271 1.32594 30 -4.8069 1.16103 31 -4.8052 1.14692 32 -4.7932 1.04548 33 -4.7694 0.84521 34 -4.7596 0.76375 35 -4.7479 0.66997 36 -4.7347 0.56805 37 -4.7284 0.52114 38 -4.7262 0.50519 39 -4.7018 0.34175 40 -4.6751 0.19396 41 -4.6613 0.13202 42 -4.6483 0.08219 43 -4.6382 0.04908 44 -4.6256 0.01448 45 -4.6170 -0.00516 46 -4.6034 -0.03004 47 -4.5852 -0.05287 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6460 2.00000 2 -16.2771 2.00000 3 -16.2675 2.00000 4 -16.2204 2.00000 5 -12.6165 2.00000 6 -12.2895 2.00000 7 -11.7427 2.00000 8 -11.7158 2.00000 9 -11.6752 2.00000 10 -11.5733 2.00000 11 -7.2631 2.00000 12 -6.9677 2.00000 13 -5.3502 2.00051 14 -5.3042 2.00159 15 -5.2379 2.00656 16 -5.1215 2.03987 17 -5.1055 2.04718 18 -5.0645 2.06472 19 -5.0491 2.06908 20 -5.0051 2.06386 21 -4.9814 2.04299 22 -4.9471 1.97836 23 -4.9332 1.93789 24 -4.9062 1.83269 25 -4.8860 1.73010 26 -4.8662 1.61061 27 -4.8612 1.57734 28 -4.8373 1.40509 29 -4.8337 1.37715 30 -4.8151 1.22893 31 -4.8072 1.16372 32 -4.7964 1.07273 33 -4.7751 0.89280 34 -4.7688 0.84033 35 -4.7517 0.70039 36 -4.7453 0.64939 37 -4.7331 0.55566 38 -4.7127 0.41149 39 -4.7046 0.35928 40 -4.7018 0.34139 41 -4.6793 0.21500 42 -4.6515 0.09362 43 -4.6450 0.07082 44 -4.6391 0.05192 45 -4.6295 0.02437 46 -4.5922 -0.04535 47 -4.5505 -0.07043 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.342 0.003 0.001 -10.180 0.005 0.002 0.000 0.000 0.003 -7.343 -0.001 0.005 -10.183 -0.001 -0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.179 0.000 0.000 -10.180 0.005 0.002 -13.469 0.007 0.003 0.000 0.000 0.005 -10.183 -0.001 0.007 -13.473 -0.002 -0.000 -0.000 0.002 -0.001 -10.179 0.003 -0.002 -13.467 total augmentation occupancy for first ion, spin component: 1 2.693 -0.321 -0.011 -0.007 0.018 0.001 0.002 -0.003 -0.321 0.042 0.011 0.003 -0.010 -0.000 -0.000 0.001 -0.011 0.011 1.018 0.031 0.015 -0.002 -0.001 -0.001 -0.007 0.003 0.031 1.004 -0.007 -0.001 -0.003 0.000 0.018 -0.010 0.015 -0.007 1.030 -0.001 0.000 -0.002 0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -249.56611 -154.83676 -341.63438 -39.69732 -14.58561 -0.13078 Hartree 315.97563 421.27532 266.93435 -29.72541 -14.01185 9.40057 E(xc) -193.25915 -193.18762 -193.34315 -0.01062 -0.07485 -0.05158 Local -701.92799 -900.19549 -545.56777 73.52592 28.49754 -1.72457 n-local 173.85855 167.93195 163.15021 -1.37846 0.32682 -3.31534 augment -35.00690 -33.66246 -32.24960 0.30519 -0.02463 0.87651 Kinetic 666.58416 668.49568 663.01006 -3.00618 1.29686 -3.90645 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8725119 -18.7100913 -14.2309921 0.0131122 1.4242877 1.1483475 in kB -13.2569136 -13.8781871 -10.5558208 0.0097260 1.0564636 0.8517854 external PRESSURE = -12.5636405 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+02 -.205E+01 -.325E+01 -.106E+02 0.232E+01 0.324E+01 0.362E-01 -.320E+00 0.981E-01 0.683E-02 -.740E-02 -.213E-01 0.112E+02 -.427E+00 -.540E+01 -.114E+02 0.740E+00 0.519E+01 0.197E+00 -.320E+00 0.277E+00 0.308E-02 -.811E-02 -.278E-02 -.309E+02 -.766E+01 0.150E+00 0.309E+02 0.793E+01 -.316E+00 0.183E-01 -.254E+00 0.206E+00 -.287E-01 0.764E-02 0.268E-03 -.544E+00 0.401E+01 -.427E+01 0.291E+00 -.379E+01 0.479E+01 0.220E+00 -.248E+00 -.682E+00 0.940E-02 0.219E-02 0.637E-02 0.131E+01 0.161E+02 -.146E+01 -.421E+01 -.182E+02 0.256E+01 0.283E+01 0.199E+01 -.112E+01 0.146E-02 -.224E-02 -.398E-02 -.679E+01 -.176E+01 -.603E+01 0.696E+01 0.174E+01 0.591E+01 -.149E+00 0.453E-01 0.152E+00 -.331E-02 0.266E-02 -.457E-02 -.895E+01 0.434E+01 -.270E+01 0.905E+01 -.472E+01 0.330E+01 -.142E+00 0.515E+00 -.805E+00 0.907E-02 -.132E-02 0.641E-02 0.737E+01 0.273E+01 0.117E+01 -.755E+01 -.257E+01 -.130E+01 0.330E+00 -.192E+00 0.155E+00 -.105E-01 -.928E-02 0.406E-02 0.310E+02 -.148E+02 0.510E+01 -.337E+02 0.161E+02 -.417E+01 0.281E+01 -.138E+01 -.942E+00 0.171E-01 -.204E-02 0.475E-02 0.713E+00 0.961E+01 0.682E+01 -.241E+00 -.945E+01 -.671E+01 -.567E+00 -.135E+00 -.779E-01 0.220E-01 -.835E-04 -.155E-02 -.866E+01 0.528E+01 0.842E+01 0.109E+02 -.711E+01 -.901E+01 -.228E+01 0.186E+01 0.605E+00 0.747E-02 -.280E-02 0.293E-02 -.283E+01 -.121E+01 0.156E+01 0.279E+01 0.120E+01 -.153E+01 -.979E-02 0.149E-01 -.136E-01 -.240E-02 0.884E-03 0.813E-04 -.199E+02 -.395E+01 0.546E+01 0.225E+02 0.519E+01 -.615E+01 -.257E+01 -.121E+01 0.709E+00 -.443E-02 -.256E-02 0.137E-02 0.268E+01 -.296E+00 -.109E+01 -.258E+01 0.214E+00 0.119E+01 -.478E-02 0.112E-01 -.110E-01 -.202E-02 -.270E-02 -.160E-02 -.184E+01 -.172E+01 0.806E+00 0.176E+01 0.178E+01 -.849E+00 0.903E-02 0.429E-01 0.655E-01 0.273E-02 -.178E-03 0.606E-02 -.569E+01 -.453E+01 0.193E+01 0.568E+01 0.444E+01 -.191E+01 -.273E-01 0.987E-01 -.978E-02 -.189E-02 -.221E-03 0.164E-02 -.288E+01 -.154E+01 -.320E+01 0.291E+01 0.147E+01 0.321E+01 0.137E-02 -.159E-01 0.476E-01 0.289E-02 -.552E-03 -.401E-02 0.249E+01 -.669E+00 -.243E+01 -.249E+01 0.556E+00 0.239E+01 -.160E-01 0.163E-01 -.103E-01 -.322E-02 0.553E-03 -.180E-02 0.655E+01 0.296E+00 0.637E+00 -.650E+01 -.362E+00 -.610E+00 -.107E-01 0.728E-02 -.104E-01 0.609E-02 0.171E-02 -.228E-02 0.335E+01 -.754E+00 -.211E+01 -.339E+01 0.755E+00 0.198E+01 -.216E-01 -.354E-01 0.216E-02 -.552E-03 -.181E-02 0.833E-03 -.942E+00 -.103E+01 0.878E+00 0.883E+00 0.999E+00 -.889E+00 -.129E-01 -.367E-01 0.674E-02 -.291E-02 0.155E-02 0.149E-02 0.220E+01 -.914E+00 0.191E+01 -.220E+01 0.821E+00 -.184E+01 0.229E-02 -.309E-02 0.549E-03 0.191E-03 -.399E-03 0.107E-03 0.182E+01 -.167E+01 -.350E+01 -.186E+01 0.163E+01 0.344E+01 0.311E-01 0.424E-01 0.598E-02 0.350E-04 0.153E-02 -.271E-02 0.372E+01 0.968E+00 -.242E+01 -.363E+01 -.879E+00 0.233E+01 -.264E-01 -.338E-01 0.936E-02 -.622E-02 0.181E-02 -.104E-03 0.584E+01 0.103E+01 0.817E+00 -.575E+01 -.991E+00 -.751E+00 0.976E-02 0.424E-01 -.584E-01 -.971E-03 0.223E-02 -.274E-02 -.158E+01 0.120E+01 -.587E+00 0.161E+01 -.114E+01 0.680E+00 -.396E-02 0.971E-01 0.892E-02 0.305E-02 -.887E-03 -.239E-02 -.191E+01 -.153E+01 -.274E+01 0.187E+01 0.155E+01 0.271E+01 -.126E-01 -.446E-01 0.337E-01 0.988E-03 0.111E-02 0.203E-03 0.540E+01 -.116E+01 0.405E+01 -.536E+01 0.123E+01 -.408E+01 0.200E-01 -.401E-01 0.251E-01 0.161E-02 -.208E-02 0.203E-02 -.338E+01 0.155E+01 0.281E+01 0.345E+01 -.152E+01 -.280E+01 -.279E-01 -.308E-01 0.389E-03 -.416E-02 -.177E-02 0.181E-02 ----------------------------------------------------------------------------------------------- -.653E+00 -.468E+00 0.134E+01 -.266E-14 0.688E-14 -.622E-14 0.634E+00 0.483E+00 -.133E+01 0.227E-01 -.226E-01 -.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39126 12.22186 6.23406 -0.022981 -0.049282 0.061877 14.55146 7.16262 9.95979 0.003452 -0.015074 0.067687 6.50344 5.40448 5.27719 -0.045343 0.016343 0.040320 1.72600 3.42693 10.98589 -0.023039 -0.025611 -0.154410 4.17265 1.06939 5.25224 -0.074663 -0.032738 -0.017945 7.83652 2.91872 10.64720 0.018133 0.022282 0.021556 4.45575 -0.53215 11.23823 -0.028868 0.137031 -0.190959 10.37630 -0.04335 6.70763 0.137464 -0.041822 0.034749 0.05670 8.55151 3.83912 0.042408 0.001547 -0.002583 2.65253 5.47518 4.38759 -0.072319 0.034725 0.035219 1.23179 7.60715 3.50411 0.000316 0.028774 0.018180 7.88189 7.91671 1.78229 -0.045423 0.006852 0.017801 5.52983 1.70000 4.88436 -0.029912 0.023632 0.012788 12.19251 12.12260 11.79542 0.097240 -0.073442 0.082212 1.60098 8.84142 0.40532 -0.074126 0.102267 0.028148 4.47511 8.74114 4.05264 -0.041529 0.003292 0.011680 3.77955 7.09357 8.51783 0.035349 -0.081919 0.051858 10.42031 8.71447 10.41790 -0.019792 -0.095926 -0.051871 14.37399 4.12714 5.37855 0.046156 -0.057172 0.014048 13.03186 2.81930 8.35531 -0.065115 -0.035945 -0.126935 10.39964 4.82972 6.12346 -0.075378 -0.067493 -0.002809 11.95648 2.89958 2.65800 0.006845 -0.095934 0.077479 -0.08710 10.89600 9.70455 -0.004592 0.003840 -0.057938 11.47395 5.22608 10.48970 0.058341 0.056684 -0.087625 12.73276 8.31364 6.94446 0.104125 0.083882 0.005285 7.15595 10.13662 8.50434 0.032069 0.158696 0.099500 7.58080 6.87536 8.92405 -0.055818 -0.021107 0.011893 12.88899 -0.73648 3.15430 0.061587 0.025472 -0.008513 8.13750 1.70970 3.15144 0.035413 -0.011857 0.009309 ----------------------------------------------------------------------------------- total drift: 0.003686 -0.007784 0.002433 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.9376570139 eV energy without entropy= -21.4212423192 energy(sigma->0) = -21.76551878 d Force = 0.6241670E-02[ 0.647E-02, 0.601E-02] d Energy = 0.6249315E-02-0.765E-05 d Force =-0.2267458E+00[-0.229E+00,-0.224E+00] d Ewald =-0.2267453E+00-0.540E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.163E-01 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 180.3849 eigenvalue spectrum of G is735.9215735.9215172.7488 47.0568 47.0568 25.0508 25.0508 1.4196 6.8111 6.8111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3138329E-01 (-0.1646220E+00) number of electron 64.0000024 magnetization augmentation part -0.5533515 magnetization free energy = -0.219062773013E+02 energy without entropy= -0.213867756944E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.3936391E-01 (-0.1339615E-01) number of electron 64.0000030 magnetization augmentation part -0.5327214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0250 0.0250 free energy = -0.219456412098E+02 energy without entropy= -0.214744990601E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) : 0.4126762E-01 (-0.9744251E-02) number of electron 64.0000023 magnetization augmentation part -0.5797401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0627 0.1046 0.0207 free energy = -0.219043735897E+02 energy without entropy= -0.213752094615E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 4) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.1308024E-01 (-0.4808430E-02) number of electron 64.0000022 magnetization augmentation part -0.5258836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0858 0.2143 0.0245 0.0187 free energy = -0.219174538276E+02 energy without entropy= -0.214092390910E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 5) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.8386150E-02 (-0.3523432E-02) number of electron 64.0000024 magnetization augmentation part -0.5291704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1085 0.3299 0.0633 0.0230 0.0177 free energy = -0.219090676774E+02 energy without entropy= -0.213976955079E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4488713E-02 (-0.1891678E-02) number of electron 64.0000023 magnetization augmentation part -0.6205899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1373 0.5205 0.0978 0.0283 0.0222 0.0175 free energy = -0.219135563905E+02 energy without entropy= -0.213816355329E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2659083E-02 (-0.2007431E-02) number of electron 64.0000025 magnetization augmentation part -0.5479161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1291 0.5664 0.1048 0.0390 0.0175 0.0252 0.0215 free energy = -0.219108973072E+02 energy without entropy= -0.213958132157E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 8) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4908981E-03 (-0.1442758E-02) number of electron 64.0000023 magnetization augmentation part -0.5433520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1373 0.6277 0.1585 0.0864 0.0292 0.0226 0.0174 0.0192 free energy = -0.219113882053E+02 energy without entropy= -0.213952021289E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 9) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1622620E-02 (-0.6348927E-03) number of electron 64.0000024 magnetization augmentation part -0.5561755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1374 0.6079 0.2148 0.1093 0.0791 0.0291 0.0226 0.0175 0.0190 free energy = -0.219097655855E+02 energy without entropy= -0.213901257388E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2678565E-03 (-0.1467375E-03) number of electron 64.0000024 magnetization augmentation part -0.5519945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1676 0.5475 0.5475 0.1568 0.0972 0.0709 0.0291 0.0226 0.0175 0.0190 free energy = -0.219100334420E+02 energy without entropy= -0.213927750271E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 11) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.6629377E-04 (-0.8781504E-04) number of electron 64.0000024 magnetization augmentation part -0.5549053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2354 0.8984 0.8984 0.1852 0.1242 0.0913 0.0683 0.0291 0.0226 0.0175 0.0190 free energy = -0.219100997358E+02 energy without entropy= -0.213908456418E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 12) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.3686066E-04 (-0.6372147E-04) number of electron 64.0000024 magnetization augmentation part -0.5532925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2836 1.1993 1.1993 0.2095 0.1638 0.1047 0.0873 0.0678 0.0291 0.0226 0.0175 0.0190 free energy = -0.219100628751E+02 energy without entropy= -0.213922820098E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 13) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.4552836E-04 (-0.3072043E-04) number of electron 64.0000024 magnetization augmentation part -0.5545687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3030 1.6846 1.0389 0.2463 0.1938 0.1306 0.0995 0.0859 0.0676 0.0291 0.0226 0.0175 0.0190 free energy = -0.219100173468E+02 energy without entropy= -0.213908811516E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 14) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.6077325E-05 (-0.1345907E-04) number of electron 64.0000024 magnetization augmentation part -0.5543559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3184 1.9555 0.9777 0.3630 0.2276 0.1546 0.1245 0.0960 0.0851 0.0677 0.0291 0.0226 0.0175 0.0190 free energy = -0.219100112695E+02 energy without entropy= -0.213914612232E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 15) --------------------------------------- eigenvalue-minimisations : 343 total energy-change (2. order) :-0.5909722E-05 (-0.6094263E-05) number of electron 64.0000024 magnetization augmentation part -0.5543559 magnetization free energy = -0.219100171792E+02 energy without entropy= -0.213913051687E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8113 2 -74.0273 3 -73.9893 4 -96.2264 5 -95.7265 6 -96.1524 7 -96.0727 8 -96.3967 9 -95.6155 10 -78.8979 11 -40.7175 12 -40.5198 13 -41.1142 14 -40.5746 15 -40.2492 16 -40.4569 17 -40.5638 18 -40.7317 19 -40.8090 20 -40.5618 21 -40.6463 22 -40.6403 23 -40.7083 24 -40.6635 25 -40.4527 26 -40.2067 27 -40.6696 28 -40.4284 29 -40.1392 E-fermi : -4.7872 XC(G=0): -3.4061 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6451 2.00000 2 -16.2756 2.00000 3 -16.2669 2.00000 4 -16.2201 2.00000 5 -12.6190 2.00000 6 -12.2903 2.00000 7 -11.7425 2.00000 8 -11.7156 2.00000 9 -11.6747 2.00000 10 -11.5751 2.00000 11 -7.2641 2.00000 12 -6.9687 2.00000 13 -5.3213 2.00105 14 -5.2892 2.00222 15 -5.2410 2.00610 16 -5.1393 2.03197 17 -5.1180 2.04118 18 -5.1025 2.04832 19 -5.0295 2.07086 20 -5.0261 2.07063 21 -4.9764 2.03715 22 -4.9572 2.00354 23 -4.9368 1.95113 24 -4.9237 1.90740 25 -4.8856 1.73157 26 -4.8712 1.64618 27 -4.8460 1.47440 28 -4.8354 1.39510 29 -4.8248 1.31184 30 -4.8125 1.21216 31 -4.8058 1.15708 32 -4.7962 1.07638 33 -4.7747 0.89431 34 -4.7635 0.80133 35 -4.7540 0.72325 36 -4.7398 0.61087 37 -4.7281 0.52363 38 -4.6993 0.32976 39 -4.6846 0.24595 40 -4.6746 0.19437 41 -4.6684 0.16523 42 -4.6477 0.08221 43 -4.6370 0.04717 44 -4.6316 0.03168 45 -4.6225 0.00848 46 -4.6090 -0.01966 47 -4.5849 -0.05250 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6450 2.00000 2 -16.2756 2.00000 3 -16.2669 2.00000 4 -16.2201 2.00000 5 -12.6190 2.00000 6 -12.2902 2.00000 7 -11.7425 2.00000 8 -11.7155 2.00000 9 -11.6747 2.00000 10 -11.5751 2.00000 11 -7.2641 2.00000 12 -6.9686 2.00000 13 -5.3658 2.00034 14 -5.2824 2.00258 15 -5.1899 2.01530 16 -5.1499 2.02784 17 -5.1419 2.03092 18 -5.0594 2.06618 19 -5.0430 2.07007 20 -4.9914 2.05437 21 -4.9839 2.04670 22 -4.9528 1.99385 23 -4.9268 1.91830 24 -4.9239 1.90782 25 -4.8844 1.72487 26 -4.8702 1.64018 27 -4.8541 1.53246 28 -4.8402 1.43124 29 -4.8322 1.37047 30 -4.8155 1.23713 31 -4.8056 1.15537 32 -4.7914 1.03560 33 -4.7703 0.85753 34 -4.7605 0.77592 35 -4.7537 0.72109 36 -4.7422 0.62983 37 -4.7294 0.53297 38 -4.7265 0.51200 39 -4.7093 0.39280 40 -4.6961 0.31073 41 -4.6616 0.13583 42 -4.6577 0.11951 43 -4.6380 0.05017 44 -4.6246 0.01348 45 -4.6214 0.00592 46 -4.6031 -0.02961 47 -4.5756 -0.06032 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6450 2.00000 2 -16.2756 2.00000 3 -16.2669 2.00000 4 -16.2201 2.00000 5 -12.6190 2.00000 6 -12.2902 2.00000 7 -11.7425 2.00000 8 -11.7156 2.00000 9 -11.6747 2.00000 10 -11.5751 2.00000 11 -7.2641 2.00000 12 -6.9686 2.00000 13 -5.3224 2.00102 14 -5.2779 2.00284 15 -5.2512 2.00498 16 -5.1631 2.02312 17 -5.1036 2.04780 18 -5.0907 2.05374 19 -5.0554 2.06737 20 -5.0034 2.06324 21 -4.9836 2.04637 22 -4.9453 1.97511 23 -4.9358 1.94803 24 -4.9096 1.85090 25 -4.8801 1.70015 26 -4.8679 1.62524 27 -4.8618 1.58563 28 -4.8351 1.39260 29 -4.8263 1.32373 30 -4.8061 1.15948 31 -4.8047 1.14729 32 -4.7922 1.04230 33 -4.7690 0.84716 34 -4.7590 0.76395 35 -4.7475 0.67158 36 -4.7343 0.56894 37 -4.7280 0.52247 38 -4.7251 0.50169 39 -4.7016 0.34386 40 -4.6744 0.19369 41 -4.6608 0.13225 42 -4.6475 0.08117 43 -4.6386 0.05193 44 -4.6257 0.01621 45 -4.6170 -0.00385 46 -4.6043 -0.02765 47 -4.5851 -0.05236 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6449 2.00000 2 -16.2756 2.00000 3 -16.2669 2.00000 4 -16.2201 2.00000 5 -12.6190 2.00000 6 -12.2902 2.00000 7 -11.7425 2.00000 8 -11.7156 2.00000 9 -11.6747 2.00000 10 -11.5752 2.00000 11 -7.2641 2.00000 12 -6.9686 2.00000 13 -5.3489 2.00052 14 -5.3013 2.00168 15 -5.2361 2.00671 16 -5.1203 2.04015 17 -5.1031 2.04800 18 -5.0635 2.06487 19 -5.0484 2.06909 20 -5.0034 2.06327 21 -4.9799 2.04183 22 -4.9452 1.97503 23 -4.9327 1.93833 24 -4.9048 1.82906 25 -4.8844 1.72468 26 -4.8657 1.61120 27 -4.8601 1.57412 28 -4.8365 1.40357 29 -4.8331 1.37731 30 -4.8142 1.22623 31 -4.8067 1.16441 32 -4.7956 1.07073 33 -4.7746 0.89336 34 -4.7683 0.84072 35 -4.7512 0.70109 36 -4.7453 0.65403 37 -4.7324 0.55516 38 -4.7125 0.41414 39 -4.7041 0.35939 40 -4.7005 0.33703 41 -4.6790 0.21646 42 -4.6521 0.09801 43 -4.6450 0.07264 44 -4.6388 0.05261 45 -4.6295 0.02604 46 -4.5920 -0.04491 47 -4.5510 -0.07029 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.342 0.003 0.001 -10.180 0.005 0.002 0.000 0.000 0.003 -7.343 -0.001 0.005 -10.183 -0.001 -0.000 -0.000 0.001 -0.001 -7.341 0.002 -0.001 -10.179 0.000 0.000 -10.180 0.005 0.002 -13.469 0.007 0.003 0.000 0.000 0.005 -10.183 -0.001 0.007 -13.473 -0.001 -0.000 -0.000 0.002 -0.001 -10.179 0.003 -0.001 -13.467 total augmentation occupancy for first ion, spin component: 1 2.694 -0.321 -0.012 -0.007 0.018 0.001 0.002 -0.003 -0.321 0.042 0.011 0.003 -0.010 -0.000 -0.000 0.001 -0.012 0.011 1.019 0.032 0.015 -0.002 -0.001 -0.001 -0.007 0.003 0.032 1.003 -0.007 -0.001 -0.003 0.000 0.018 -0.010 0.015 -0.007 1.030 -0.001 0.000 -0.002 0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -249.04952 -156.00980 -341.79100 -39.69186 -14.36044 0.00263 Hartree 316.52970 420.21022 266.50699 -29.67819 -13.84986 9.46873 E(xc) -193.26256 -193.18997 -193.34658 -0.01096 -0.07529 -0.05227 Local -703.01527 -897.93616 -545.09852 73.41513 28.06696 -1.92267 n-local 173.87632 167.93585 163.22309 -1.36146 0.35346 -3.31837 augment -35.00757 -33.66123 -32.26603 0.30075 -0.03174 0.87733 Kinetic 666.59459 668.46127 663.02075 -2.96348 1.31037 -3.91345 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.8650328 -18.7205361 -14.2820014 0.0099376 1.4134621 1.1419323 in kB -13.2513660 -13.8859345 -10.5936569 0.0073712 1.0484338 0.8470268 external PRESSURE = -12.5769858 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+02 -.198E+01 -.334E+01 -.107E+02 0.226E+01 0.330E+01 0.419E-01 -.322E+00 0.107E+00 -.239E-02 -.556E-02 -.283E-02 0.113E+02 -.573E+00 -.530E+01 -.115E+02 0.884E+00 0.507E+01 0.210E+00 -.338E+00 0.293E+00 -.672E-02 0.234E-02 0.141E-01 -.310E+02 -.769E+01 0.784E-01 0.309E+02 0.796E+01 -.242E+00 0.960E-02 -.259E+00 0.203E+00 -.857E-02 0.633E-02 -.722E-03 -.541E+00 0.416E+01 -.409E+01 0.316E+00 -.395E+01 0.461E+01 0.196E+00 -.219E+00 -.683E+00 -.909E-03 0.119E-02 0.993E-02 0.148E+01 0.162E+02 -.156E+01 -.439E+01 -.182E+02 0.266E+01 0.283E+01 0.198E+01 -.111E+01 -.440E-02 0.488E-02 -.403E-02 -.679E+01 -.175E+01 -.597E+01 0.696E+01 0.172E+01 0.584E+01 -.142E+00 0.517E-01 0.160E+00 -.147E-02 0.535E-02 -.425E-02 -.883E+01 0.430E+01 -.255E+01 0.896E+01 -.466E+01 0.317E+01 -.142E+00 0.482E+00 -.817E+00 -.647E-02 0.115E-02 0.348E-02 0.716E+01 0.275E+01 0.116E+01 -.735E+01 -.260E+01 -.127E+01 0.331E+00 -.193E+00 0.134E+00 -.212E-02 -.320E-02 0.428E-02 0.309E+02 -.148E+02 0.499E+01 -.337E+02 0.162E+02 -.404E+01 0.283E+01 -.140E+01 -.941E+00 0.942E-02 -.821E-02 -.101E-01 0.866E+00 0.948E+01 0.677E+01 -.361E+00 -.931E+01 -.664E+01 -.545E+00 -.144E+00 -.814E-01 -.262E-01 0.828E-02 -.120E-01 -.862E+01 0.530E+01 0.841E+01 0.109E+02 -.711E+01 -.900E+01 -.228E+01 0.185E+01 0.610E+00 0.453E-02 -.522E-02 -.729E-05 -.283E+01 -.121E+01 0.156E+01 0.280E+01 0.120E+01 -.152E+01 -.989E-02 0.150E-01 -.137E-01 -.113E-03 0.642E-03 -.162E-02 -.199E+02 -.390E+01 0.541E+01 0.225E+02 0.514E+01 -.610E+01 -.258E+01 -.121E+01 0.708E+00 -.176E-02 0.213E-02 -.471E-03 0.265E+01 -.279E+00 -.109E+01 -.255E+01 0.196E+00 0.118E+01 -.532E-02 0.113E-01 -.110E-01 0.209E-02 -.273E-02 0.549E-03 -.182E+01 -.173E+01 0.815E+00 0.174E+01 0.179E+01 -.859E+00 0.933E-02 0.424E-01 0.645E-01 -.171E-02 -.931E-03 0.314E-02 -.566E+01 -.454E+01 0.191E+01 0.565E+01 0.445E+01 -.188E+01 -.273E-01 0.992E-01 -.100E-01 -.258E-02 -.293E-02 -.210E-02 -.286E+01 -.153E+01 -.319E+01 0.289E+01 0.147E+01 0.319E+01 0.114E-02 -.153E-01 0.475E-01 -.767E-03 -.194E-02 -.986E-04 0.246E+01 -.671E+00 -.241E+01 -.246E+01 0.564E+00 0.237E+01 -.161E-01 0.169E-01 -.997E-02 -.541E-03 -.210E-02 0.312E-03 0.652E+01 0.290E+00 0.630E+00 -.647E+01 -.359E+00 -.601E+00 -.110E-01 0.773E-02 -.106E-01 0.336E-02 0.284E-02 -.150E-02 0.333E+01 -.721E+00 -.211E+01 -.337E+01 0.720E+00 0.198E+01 -.217E-01 -.349E-01 0.231E-02 0.233E-03 0.265E-02 0.212E-02 -.935E+00 -.102E+01 0.870E+00 0.875E+00 0.990E+00 -.881E+00 -.125E-01 -.361E-01 0.659E-02 0.578E-04 0.902E-03 0.167E-02 0.218E+01 -.897E+00 0.189E+01 -.218E+01 0.803E+00 -.181E+01 0.254E-02 -.317E-02 -.158E-03 0.253E-02 0.880E-03 0.742E-04 0.182E+01 -.162E+01 -.350E+01 -.185E+01 0.159E+01 0.343E+01 0.312E-01 0.430E-01 0.579E-02 0.131E-03 -.116E-02 0.270E-02 0.369E+01 0.947E+00 -.242E+01 -.361E+01 -.864E+00 0.232E+01 -.267E-01 -.345E-01 0.904E-02 0.793E-03 0.353E-02 -.112E-02 0.581E+01 0.996E+00 0.800E+00 -.571E+01 -.955E+00 -.739E+00 0.996E-02 0.420E-01 -.590E-01 0.453E-03 -.189E-02 0.129E-02 -.158E+01 0.117E+01 -.578E+00 0.162E+01 -.111E+01 0.671E+00 -.418E-02 0.961E-01 0.967E-02 0.296E-02 -.304E-03 0.153E-02 -.191E+01 -.151E+01 -.272E+01 0.187E+01 0.154E+01 0.270E+01 -.126E-01 -.443E-01 0.336E-01 0.415E-02 0.192E-02 0.134E-02 0.536E+01 -.115E+01 0.404E+01 -.532E+01 0.122E+01 -.407E+01 0.196E-01 -.400E-01 0.255E-01 0.267E-02 -.197E-02 -.192E-02 -.342E+01 0.155E+01 0.283E+01 0.348E+01 -.153E+01 -.281E+01 -.282E-01 -.313E-01 0.731E-03 -.106E-03 -.299E-03 0.619E-03 ----------------------------------------------------------------------------------------------- -.618E+00 -.424E+00 0.133E+01 -.120E-13 0.955E-14 0.755E-14 0.656E+00 0.409E+00 -.133E+01 -.334E-01 0.657E-02 0.434E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39317 12.22679 6.23255 -0.020634 -0.047965 0.063891 14.55126 7.15362 9.95882 0.007739 -0.024542 0.074242 6.50724 5.40216 5.27311 -0.048823 0.014420 0.037745 1.73012 3.43256 11.00236 -0.030400 -0.011777 -0.155376 4.17727 1.07174 5.25075 -0.082130 -0.036132 -0.016769 7.83290 2.91967 10.64716 0.019837 0.025611 0.026549 4.46840 -0.54449 11.25240 -0.023946 0.125210 -0.191258 10.36647 -0.03959 6.70070 0.136354 -0.042646 0.027598 0.05449 8.54905 3.84048 0.050646 -0.007233 -0.004061 2.66106 5.47372 4.38351 -0.066164 0.033850 0.035944 1.22955 7.60450 3.50239 -0.009586 0.035599 0.019677 7.88680 7.91615 1.77968 -0.044914 0.007441 0.016528 5.53567 1.69876 4.88499 -0.019112 0.027151 0.011741 12.18536 12.12818 11.79156 0.096348 -0.073721 0.080343 1.60643 8.82927 0.40151 -0.072483 0.103093 0.023739 4.47765 8.74121 4.05165 -0.042718 0.004866 0.011048 3.77704 7.10297 8.51291 0.033181 -0.079689 0.052027 10.42255 8.72195 10.42314 -0.019367 -0.092332 -0.049991 14.36955 4.13167 5.38067 0.041674 -0.058179 0.016109 13.03212 2.82053 8.35959 -0.064946 -0.032977 -0.127767 10.40633 4.83816 6.12505 -0.072532 -0.065197 -0.002514 11.95516 2.90697 2.64805 0.006997 -0.095881 0.074581 -0.08610 10.90432 9.70662 -0.004758 0.010461 -0.059964 11.46908 5.22325 10.49833 0.057705 0.052705 -0.088479 12.72117 8.30651 6.94348 0.102995 0.081633 0.002866 7.14805 10.12233 8.49868 0.030252 0.151867 0.104030 7.58581 6.87369 8.92392 -0.055538 -0.017056 0.011740 12.88193 -0.73802 3.15331 0.060138 0.025074 -0.005585 8.13285 1.71128 3.14958 0.034182 -0.013657 0.011367 ----------------------------------------------------------------------------------- total drift: 0.004550 -0.008285 0.005374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.9100171792 eV energy without entropy= -21.3913051687 energy(sigma->0) = -21.73711318 d Force =-0.2765196E-01[-0.272E-01,-0.281E-01] d Energy =-0.2763983E-01-0.121E-04 d Force = 0.8130749E+00[ 0.805E+00, 0.822E+00] d Ewald = 0.8130737E+00 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.160E-01 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 180.4906 eigenvalue spectrum of G is778.6672778.6672162.3054124.7966 42.5252 34.3751 34.3751 15.1397 9.1197 1.7275 3.6981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5774185E+00 (-0.1135685E+02) number of electron 63.9999935 magnetization augmentation part -0.5227045 magnetization free energy = -0.213325927283E+02 energy without entropy= -0.207979591294E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.1806604E+01 (-0.6818378E+00) number of electron 63.9999914 magnetization augmentation part -0.6890146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0573 0.0573 free energy = -0.231391963674E+02 energy without entropy= -0.229022988281E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 3) --------------------------------------- eigenvalue-minimisations : 550 total energy-change (2. order) : 0.6563550E+00 (-0.2381199E+00) number of electron 63.9999922 magnetization augmentation part -0.3532367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0769 0.1234 0.0303 free energy = -0.224828413312E+02 energy without entropy= -0.221752383727E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3841454E+00 (-0.2559978E+00) number of electron 63.9999987 magnetization augmentation part -0.8046672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0956 0.2326 0.0271 0.0271 free energy = -0.220986959604E+02 energy without entropy= -0.216835111035E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.3783590E+00 (-0.1713952E+00) number of electron 63.9999919 magnetization augmentation part -0.4448508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1413 0.4169 0.0993 0.0245 0.0245 free energy = -0.217203369786E+02 energy without entropy= -0.212994432874E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1098873E+00 (-0.1122296E+00) number of electron 63.9999946 magnetization augmentation part -0.9112494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1446 0.5229 0.1071 0.0242 0.0242 0.0447 free energy = -0.218302242302E+02 energy without entropy= -0.212503547236E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2487110E-01 (-0.1080918E+00) number of electron 63.9999924 magnetization augmentation part -0.2148404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1452 0.5617 0.1515 0.0798 0.0301 0.0240 0.0240 free energy = -0.218053531296E+02 energy without entropy= -0.213745906292E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 8) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1497126E+00 (-0.4342363E-01) number of electron 63.9999931 magnetization augmentation part -0.5217119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1419 0.5415 0.1918 0.1076 0.0736 0.0240 0.0240 0.0305 free energy = -0.216556405518E+02 energy without entropy= -0.211373192500E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1772962E-01 (-0.1580041E-01) number of electron 63.9999928 magnetization augmentation part -0.4792225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1312 0.5057 0.2378 0.1183 0.0768 0.0240 0.0240 0.0292 0.0341 free energy = -0.216733701691E+02 energy without entropy= -0.211689022033E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 10) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) : 0.6093849E-02 (-0.1293030E-01) number of electron 63.9999932 magnetization augmentation part -0.5283135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1599 0.5104 0.5104 0.1565 0.0921 0.0703 0.0304 0.0239 0.0239 0.0216 free energy = -0.216672763201E+02 energy without entropy= -0.211338977213E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4804071E-02 (-0.7925774E-02) number of electron 63.9999931 magnetization augmentation part -0.5061791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1974 0.7003 0.7003 0.1786 0.1391 0.0869 0.0692 0.0304 0.0239 0.0239 0.0212 free energy = -0.216624722488E+02 energy without entropy= -0.211377888252E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 12) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.1981864E-03 (-0.3169747E-02) number of electron 63.9999932 magnetization augmentation part -0.5339821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2330 0.9000 0.9000 0.2321 0.1672 0.1106 0.0843 0.0692 0.0304 0.0239 0.0239 0.0212 free energy = -0.216626704352E+02 energy without entropy= -0.211307719534E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1858697E-02 (-0.2515341E-02) number of electron 63.9999934 magnetization augmentation part -0.5539399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2713 1.1178 1.1178 0.3352 0.1859 0.1477 0.0990 0.0834 0.0691 0.0304 0.0239 0.0239 0.0212 free energy = -0.216608117383E+02 energy without entropy= -0.211193910623E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 14) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.7253470E-04 (-0.1342595E-02) number of electron 63.9999935 magnetization augmentation part -0.5710303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2881 1.2415 1.2415 0.4114 0.2222 0.1540 0.1288 0.0940 0.0830 0.0690 0.0304 0.0239 0.0239 0.0212 free energy = -0.216607392036E+02 energy without entropy= -0.211115316067E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5210074E-03 (-0.9101687E-03) number of electron 63.9999936 magnetization augmentation part -0.5760786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3035 1.3523 1.3523 0.5014 0.2850 0.1612 0.1538 0.1037 0.0893 0.0816 0.0691 0.0304 0.0239 0.0239 0.0212 free energy = -0.216612602110E+02 energy without entropy= -0.211143625953E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.5626429E-04 (-0.6715512E-03) number of electron 63.9999936 magnetization augmentation part -0.5759172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3127 1.7287 1.1346 0.5628 0.3607 0.1734 0.1734 0.1290 0.0967 0.0841 0.0690 0.0782 0.0304 0.0239 0.0239 0.0212 free energy = -0.216612039467E+02 energy without entropy= -0.211090155758E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 17) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.8876876E-03 (-0.3846303E-03) number of electron 63.9999936 magnetization augmentation part -0.5693671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3372 2.0674 0.9939 0.6435 0.5632 0.2497 0.1826 0.1445 0.1244 0.0957 0.0848 0.0691 0.0776 0.0304 0.0239 0.0239 0.0212 free energy = -0.216603162591E+02 energy without entropy= -0.211134350059E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 18) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4102894E-03 (-0.2524696E-03) number of electron 63.9999935 magnetization augmentation part -0.5641509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3413 2.1977 0.8630 0.8630 0.5933 0.2675 0.1885 0.1451 0.1451 0.1133 0.0956 0.0842 0.0690 0.0772 0.0304 0.0239 0.0239 0.0212 free energy = -0.216607265485E+02 energy without entropy= -0.211152284624E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 19) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) : 0.2209094E-03 (-0.1405920E-03) number of electron 63.9999935 magnetization augmentation part -0.5581057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3559 2.2964 0.9027 0.9027 0.6963 0.3503 0.2727 0.1706 0.1572 0.1279 0.1053 0.0942 0.0848 0.0691 0.0774 0.0304 0.0239 0.0239 0.0212 free energy = -0.216605056391E+02 energy without entropy= -0.211179436969E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1294527E-03 (-0.1026070E-03) number of electron 63.9999934 magnetization augmentation part -0.5546769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3733 2.4063 1.0272 1.0272 0.7628 0.4517 0.2801 0.1719 0.1719 0.1418 0.1245 0.0239 0.0239 0.0304 0.0212 0.1026 0.0691 0.0944 0.0846 0.0773 free energy = -0.216606350918E+02 energy without entropy= -0.211194696893E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 21) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2678675E-04 (-0.7358070E-04) number of electron 63.9999934 magnetization augmentation part -0.5537730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3830 2.5137 1.1385 1.1385 0.7528 0.5029 0.2930 0.2180 0.1784 0.1501 0.0239 0.0239 0.0304 0.0212 0.1313 0.1187 0.0691 0.0773 0.0847 0.1001 0.0940 free energy = -0.216606618785E+02 energy without entropy= -0.211195886604E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 22) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2128788E-04 (-0.4372296E-04) number of electron 63.9999934 magnetization augmentation part -0.5504317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3851 2.5761 1.1926 1.1926 0.7383 0.5410 0.3350 0.2489 0.1927 0.1555 0.1555 0.0239 0.0239 0.0304 0.0212 0.1251 0.0691 0.1117 0.0773 0.0846 0.0984 0.0940 free energy = -0.216606405906E+02 energy without entropy= -0.211206116611E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 23) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) : 0.1498670E-04 (-0.1628646E-04) number of electron 63.9999934 magnetization augmentation part -0.5514661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3967 2.6385 1.2495 1.2495 0.6978 0.6978 0.4513 0.2799 0.2357 0.1735 0.1546 0.1446 0.0239 0.0239 0.0304 0.0212 0.1237 0.0691 0.1097 0.0773 0.0846 0.0976 0.0939 free energy = -0.216606256039E+02 energy without entropy= -0.211208649413E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 24) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.7930715E-05 (-0.1069974E-04) number of electron 63.9999934 magnetization augmentation part -0.5527403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4082 2.7092 1.3162 1.3162 0.7953 0.7953 0.4727 0.3054 0.2616 0.1911 0.1737 0.1481 0.1481 0.0239 0.0239 0.0304 0.0212 0.1240 0.0691 0.0773 0.0846 0.1092 0.0939 0.0976 free energy = -0.216606335347E+02 energy without entropy= -0.211199523923E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 25) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1983995E-05 (-0.6106194E-05) number of electron 63.9999934 magnetization augmentation part -0.5527403 magnetization free energy = -0.216606355187E+02 energy without entropy= -0.211199419348E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8076 2 -74.0160 3 -73.9819 4 -96.2154 5 -95.7154 6 -96.1392 7 -96.0849 8 -96.3714 9 -95.6421 10 -78.8873 11 -40.7585 12 -40.5104 13 -41.1022 14 -40.5779 15 -40.2600 16 -40.4470 17 -40.5601 18 -40.7182 19 -40.7783 20 -40.5771 21 -40.6528 22 -40.6235 23 -40.6846 24 -40.6521 25 -40.4603 26 -40.2313 27 -40.6658 28 -40.3991 29 -40.1214 E-fermi : -4.7834 XC(G=0): -3.4105 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6374 2.00000 2 -16.2690 2.00000 3 -16.2620 2.00000 4 -16.2165 2.00000 5 -12.6103 2.00000 6 -12.3354 2.00000 7 -11.7342 2.00000 8 -11.7156 2.00000 9 -11.6684 2.00000 10 -11.5884 2.00000 11 -7.2571 2.00000 12 -6.9925 2.00000 13 -5.3146 2.00112 14 -5.2752 2.00278 15 -5.2289 2.00717 16 -5.1127 2.04190 17 -5.1023 2.04663 18 -5.0847 2.05475 19 -5.0245 2.07080 20 -5.0148 2.06936 21 -4.9677 2.02987 22 -4.9468 1.98841 23 -4.9257 1.92748 24 -4.9082 1.86086 25 -4.8812 1.72772 26 -4.8687 1.65401 27 -4.8463 1.50418 28 -4.8316 1.39469 29 -4.8184 1.29122 30 -4.8083 1.20844 31 -4.8040 1.17281 32 -4.7913 1.06660 33 -4.7716 0.89966 34 -4.7610 0.81166 35 -4.7548 0.76019 36 -4.7373 0.62067 37 -4.7225 0.50988 38 -4.6938 0.31955 39 -4.6871 0.28056 40 -4.6717 0.19901 41 -4.6652 0.16807 42 -4.6535 0.11782 43 -4.6393 0.06631 44 -4.6281 0.03240 45 -4.6203 0.01204 46 -4.6038 -0.02210 47 -4.5871 -0.04623 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6373 2.00000 2 -16.2690 2.00000 3 -16.2620 2.00000 4 -16.2165 2.00000 5 -12.6103 2.00000 6 -12.3354 2.00000 7 -11.7342 2.00000 8 -11.7155 2.00000 9 -11.6684 2.00000 10 -11.5885 2.00000 11 -7.2571 2.00000 12 -6.9925 2.00000 13 -5.3531 2.00043 14 -5.2755 2.00276 15 -5.1689 2.02007 16 -5.1343 2.03250 17 -5.1281 2.03509 18 -5.0467 2.06863 19 -5.0347 2.07062 20 -4.9824 2.04914 21 -4.9626 2.02140 22 -4.9400 1.97097 23 -4.9236 1.92031 24 -4.9150 1.88868 25 -4.8787 1.71350 26 -4.8678 1.64813 27 -4.8482 1.51732 28 -4.8353 1.42299 29 -4.8234 1.33076 30 -4.8099 1.22193 31 -4.8035 1.16876 32 -4.7872 1.03228 33 -4.7680 0.86974 34 -4.7552 0.76339 35 -4.7503 0.72389 36 -4.7402 0.64353 37 -4.7278 0.54910 38 -4.7207 0.49726 39 -4.7092 0.41710 40 -4.6927 0.31299 41 -4.6659 0.17115 42 -4.6567 0.13109 43 -4.6309 0.04035 44 -4.6238 0.02085 45 -4.6190 0.00892 46 -4.6026 -0.02429 47 -4.5784 -0.05507 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6373 2.00000 2 -16.2690 2.00000 3 -16.2620 2.00000 4 -16.2165 2.00000 5 -12.6103 2.00000 6 -12.3354 2.00000 7 -11.7342 2.00000 8 -11.7156 2.00000 9 -11.6684 2.00000 10 -11.5884 2.00000 11 -7.2571 2.00000 12 -6.9924 2.00000 13 -5.3164 2.00108 14 -5.2641 2.00353 15 -5.2217 2.00822 16 -5.1603 2.02283 17 -5.0924 2.05123 18 -5.0755 2.05875 19 -5.0421 2.06959 20 -4.9906 2.05688 21 -4.9747 2.04000 22 -4.9374 1.96390 23 -4.9213 1.91234 24 -4.8963 1.80676 25 -4.8746 1.68954 26 -4.8647 1.62884 27 -4.8618 1.61042 28 -4.8324 1.40119 29 -4.8201 1.30450 30 -4.8023 1.15922 31 -4.7995 1.13564 32 -4.7844 1.00826 33 -4.7665 0.85691 34 -4.7554 0.76522 35 -4.7485 0.70957 36 -4.7304 0.56800 37 -4.7230 0.51348 38 -4.7188 0.48372 39 -4.7038 0.38192 40 -4.6725 0.20266 41 -4.6621 0.15397 42 -4.6440 0.08218 43 -4.6417 0.07420 44 -4.6232 0.01941 45 -4.6116 -0.00742 46 -4.6102 -0.01012 47 -4.5882 -0.04497 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6372 2.00000 2 -16.2689 2.00000 3 -16.2620 2.00000 4 -16.2165 2.00000 5 -12.6103 2.00000 6 -12.3354 2.00000 7 -11.7342 2.00000 8 -11.7156 2.00000 9 -11.6684 2.00000 10 -11.5885 2.00000 11 -7.2571 2.00000 12 -6.9924 2.00000 13 -5.3400 2.00060 14 -5.2830 2.00234 15 -5.2176 2.00886 16 -5.1203 2.03845 17 -5.0804 2.05663 18 -5.0533 2.06690 19 -5.0415 2.06970 20 -4.9906 2.05688 21 -4.9683 2.03078 22 -4.9324 1.94900 23 -4.9259 1.92830 24 -4.8961 1.80577 25 -4.8734 1.68270 26 -4.8621 1.61197 27 -4.8530 1.55087 28 -4.8326 1.40212 29 -4.8250 1.34374 30 -4.8074 1.20101 31 -4.8037 1.17021 32 -4.7892 1.04893 33 -4.7735 0.91580 34 -4.7636 0.83328 35 -4.7493 0.71576 36 -4.7447 0.67929 37 -4.7269 0.54218 38 -4.7131 0.44360 39 -4.7016 0.36727 40 -4.6934 0.31706 41 -4.6812 0.24749 42 -4.6556 0.12656 43 -4.6441 0.08263 44 -4.6337 0.04852 45 -4.6269 0.02917 46 -4.5890 -0.04396 47 -4.5556 -0.06840 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.468 0.007 0.003 0.000 0.000 0.004 -10.182 -0.001 0.007 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466 total augmentation occupancy for first ion, spin component: 1 2.694 -0.321 -0.012 -0.007 0.017 0.001 0.002 -0.003 -0.321 0.042 0.012 0.003 -0.010 -0.000 -0.000 0.001 -0.012 0.012 1.020 0.030 0.014 -0.002 -0.001 -0.001 -0.007 0.003 0.030 1.003 -0.008 -0.001 -0.003 0.000 0.017 -0.010 0.014 -0.008 1.029 -0.001 0.000 -0.002 0.001 -0.000 -0.002 -0.001 -0.001 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.003 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.001 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -245.93728 -166.04661 -342.47162 -38.77643 -13.03398 0.59199 Hartree 319.94820 411.19431 264.67345 -28.57882 -12.83915 10.35383 E(xc) -193.30642 -193.22623 -193.37470 -0.00001 -0.07421 -0.04613 Local -709.32069 -878.65466 -543.11080 71.09211 25.78817 -3.04879 n-local 173.82353 167.75585 163.36173 -1.31925 0.41926 -3.53542 augment -34.97020 -33.59904 -32.30937 0.28179 -0.04967 0.92700 Kinetic 667.07425 668.70148 663.60886 -2.86583 1.19260 -4.25931 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.2193148 -18.4056082 -14.1531498 -0.1664322 1.4030201 0.9831701 in kB -12.7724055 -13.6523372 -10.4980814 -0.1234509 1.0406884 0.7292652 external PRESSURE = -12.3076080 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+02 -.172E+01 -.379E+01 -.110E+02 0.200E+01 0.377E+01 0.561E-01 -.330E+00 0.835E-01 -.833E-02 -.698E-04 -.369E-02 0.111E+02 -.104E+01 -.455E+01 -.113E+02 0.134E+01 0.431E+01 0.248E+00 -.334E+00 0.326E+00 0.478E-02 -.248E-02 0.448E-02 -.307E+02 -.792E+01 -.513E+00 0.307E+02 0.822E+01 0.348E+00 -.286E-01 -.291E+00 0.184E+00 -.111E-01 -.663E-02 0.578E-02 -.300E+00 0.489E+01 -.218E+01 0.153E+00 -.476E+01 0.263E+01 0.875E-01 -.114E+00 -.601E+00 0.530E-02 0.544E-02 0.976E-02 0.277E+01 0.165E+02 -.301E+01 -.564E+01 -.184E+02 0.424E+01 0.279E+01 0.189E+01 -.126E+01 0.814E-03 0.483E-02 -.970E-03 -.673E+01 -.176E+01 -.534E+01 0.684E+01 0.171E+01 0.517E+01 -.445E-01 0.805E-01 0.211E+00 -.824E-02 -.418E-02 -.629E-02 -.811E+01 0.397E+01 -.116E+01 0.828E+01 -.422E+01 0.169E+01 -.208E+00 0.302E+00 -.683E+00 0.240E-03 0.392E-02 0.210E-02 0.529E+01 0.290E+01 0.106E+01 -.538E+01 -.274E+01 -.108E+01 0.175E+00 -.216E+00 0.146E-01 -.382E-02 0.271E-02 0.281E-02 0.310E+02 -.151E+02 0.402E+01 -.338E+02 0.166E+02 -.302E+01 0.275E+01 -.146E+01 -.960E+00 0.340E-02 -.121E-01 -.397E-02 0.146E+01 0.851E+01 0.597E+01 -.104E+01 -.828E+01 -.581E+01 -.440E+00 -.204E+00 -.113E+00 -.172E-01 -.320E-02 -.173E-01 -.851E+01 0.548E+01 0.836E+01 0.108E+02 -.732E+01 -.902E+01 -.229E+01 0.186E+01 0.658E+00 0.135E-02 -.663E-02 -.875E-03 -.286E+01 -.114E+01 0.149E+01 0.283E+01 0.114E+01 -.147E+01 -.121E-01 0.175E-01 -.158E-01 -.102E-02 0.173E-02 -.277E-02 -.198E+02 -.357E+01 0.535E+01 0.223E+02 0.476E+01 -.609E+01 -.259E+01 -.117E+01 0.739E+00 0.283E-02 -.361E-03 0.922E-04 0.227E+01 -.113E+00 -.107E+01 -.218E+01 0.311E-01 0.115E+01 -.916E-02 0.108E-01 -.126E-01 0.160E-02 -.733E-03 0.739E-04 -.167E+01 -.174E+01 0.880E+00 0.162E+01 0.182E+01 -.942E+00 0.140E-01 0.456E-01 0.586E-01 -.982E-03 -.165E-02 -.576E-03 -.537E+01 -.448E+01 0.167E+01 0.535E+01 0.439E+01 -.165E+01 -.272E-01 0.101E+00 -.126E-01 -.300E-02 -.137E-02 -.208E-02 -.271E+01 -.145E+01 -.304E+01 0.273E+01 0.141E+01 0.304E+01 0.483E-03 -.846E-02 0.457E-01 -.211E-02 -.217E-02 0.242E-02 0.226E+01 -.637E+00 -.229E+01 -.225E+01 0.564E+00 0.227E+01 -.163E-01 0.220E-01 -.738E-02 0.103E-02 0.178E-05 -.963E-03 0.632E+01 0.403E+00 0.468E+00 -.628E+01 -.466E+00 -.438E+00 -.119E-01 0.132E-01 -.136E-01 0.240E-02 0.218E-02 -.219E-02 0.310E+01 -.383E+00 -.199E+01 -.314E+01 0.408E+00 0.189E+01 -.209E-01 -.299E-01 0.379E-02 -.934E-03 0.704E-03 -.270E-04 -.863E+00 -.860E+00 0.791E+00 0.825E+00 0.859E+00 -.798E+00 -.100E-01 -.327E-01 0.455E-02 0.219E-02 -.202E-02 0.164E-02 0.200E+01 -.724E+00 0.157E+01 -.200E+01 0.636E+00 -.153E+01 0.389E-02 -.206E-02 -.368E-02 0.259E-02 -.243E-03 0.746E-03 0.171E+01 -.153E+01 -.338E+01 -.175E+01 0.151E+01 0.330E+01 0.309E-01 0.426E-01 0.612E-02 -.479E-06 -.221E-02 0.238E-02 0.341E+01 0.748E+00 -.238E+01 -.334E+01 -.709E+00 0.227E+01 -.289E-01 -.385E-01 0.715E-02 0.160E-02 0.122E-02 -.650E-03 0.552E+01 0.650E+00 0.795E+00 -.543E+01 -.650E+00 -.731E+00 0.122E-01 0.380E-01 -.559E-01 0.176E-02 0.392E-03 0.135E-02 -.146E+01 0.899E+00 -.583E+00 0.152E+01 -.901E+00 0.674E+00 0.100E-02 0.917E-01 0.112E-01 0.111E-02 0.293E-02 0.201E-02 -.185E+01 -.139E+01 -.267E+01 0.181E+01 0.145E+01 0.264E+01 -.148E-01 -.407E-01 0.324E-01 -.613E-03 -.671E-03 0.286E-02 0.513E+01 -.105E+01 0.392E+01 -.509E+01 0.111E+01 -.392E+01 0.195E-01 -.401E-01 0.287E-01 0.610E-03 0.345E-03 -.485E-03 -.371E+01 0.155E+01 0.292E+01 0.377E+01 -.154E+01 -.289E+01 -.298E-01 -.340E-01 0.313E-02 0.961E-03 -.203E-02 0.245E-03 ----------------------------------------------------------------------------------------------- -.382E+00 -.155E+00 0.132E+01 0.400E-14 -.333E-14 -.266E-14 0.399E+00 0.173E+00 -.132E+01 -.228E-01 -.223E-01 -.407E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39378 12.26386 6.19778 -0.019282 -0.052421 0.057612 14.54278 7.11713 9.93220 0.028110 -0.033754 0.090977 6.55271 5.38533 5.23923 -0.062277 0.002390 0.025336 1.77911 3.44800 11.16964 -0.054111 0.028730 -0.141004 4.22517 1.08557 5.25623 -0.087620 -0.015324 -0.029724 7.80132 2.90925 10.64985 0.055053 0.028538 0.038570 4.57347 -0.65952 11.41596 -0.040435 0.057341 -0.159480 10.25967 -0.00937 6.66363 0.085361 -0.054391 -0.002062 0.04128 8.52022 3.84540 0.004224 0.011042 0.040187 2.72081 5.45297 4.34867 -0.030322 0.016899 0.031431 1.20989 7.58354 3.48567 0.028219 0.009870 -0.004966 7.93242 7.91189 1.75562 -0.042334 0.016325 0.003665 5.58935 1.68919 4.87425 -0.014297 0.025939 0.002898 12.10186 12.19790 11.74838 0.075724 -0.071265 0.063349 1.66679 8.72922 0.36225 -0.036369 0.129422 -0.003807 4.50687 8.74814 4.04173 -0.045054 0.013590 0.002769 3.74178 7.19036 8.46374 0.016426 -0.054096 0.047087 10.44482 8.80451 10.47412 -0.011323 -0.051274 -0.031456 14.33844 4.18820 5.37625 0.024553 -0.047237 0.015247 13.04736 2.83146 8.43832 -0.062452 -0.003969 -0.095676 10.46864 4.92291 6.13430 -0.045998 -0.036156 -0.000359 11.93772 2.98091 2.54084 0.007267 -0.090822 0.044612 -0.08603 10.94819 9.71802 -0.008609 0.023772 -0.068738 11.42969 5.19051 10.57771 0.047209 0.001746 -0.096808 12.61376 8.23633 6.93439 0.098758 0.038556 0.009648 7.09906 10.00366 8.43615 0.064971 0.093198 0.104345 7.63534 6.85454 8.91855 -0.057433 0.023058 0.002383 12.81925 -0.75603 3.14908 0.057888 0.016847 0.027143 8.09229 1.72004 3.12898 0.024152 -0.026555 0.026823 ----------------------------------------------------------------------------------- total drift: -0.006121 -0.003759 -0.006050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.6606355187 eV energy without entropy= -21.1199419348 energy(sigma->0) = -21.48040432 d Force =-0.2496805E+00[-0.222E+00,-0.277E+00] d Energy =-0.2493817E+00-0.299E-03 d Force = 0.7603683E+01[ 0.691E+01, 0.830E+01] d Ewald = 0.7605187E+01-0.150E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.118E-01 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 189.8876 eigenvalue spectrum of G is827.8840827.8840259.3844160.1840 58.7717 58.7717 27.9198 27.9198 16.0884 1.5633 7.3226 4.9579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5102303E+00 (-0.1126132E+02) number of electron 63.9999992 magnetization augmentation part -0.5220520 magnetization free energy = -0.211504032753E+02 energy without entropy= -0.206033288057E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1388291E+01 (-0.6065680E+00) number of electron 63.9999999 magnetization augmentation part -0.4721485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0492 0.0492 free energy = -0.225386945424E+02 energy without entropy= -0.223628732433E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4622123E+00 (-0.2091519E+00) number of electron 63.9999991 magnetization augmentation part -0.7901186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1150 0.2068 0.0233 free energy = -0.220764822526E+02 energy without entropy= -0.216331412076E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5427349E+00 (-0.1724131E+00) number of electron 63.9999994 magnetization augmentation part -0.3764303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1431 0.3359 0.0701 0.0232 free energy = -0.215337473736E+02 energy without entropy= -0.210997997958E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5770832E+00 (-0.1841967E+00) number of electron 63.9999990 magnetization augmentation part -1.1140261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1611 0.5045 0.0960 0.0236 0.0204 free energy = -0.221108306216E+02 energy without entropy= -0.216299755004E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 6) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.5786888E+00 (-0.1677473E+00) number of electron 63.9999990 magnetization augmentation part -0.6530121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1519 0.5604 0.1040 0.0526 0.0232 0.0193 free energy = -0.215321417981E+02 energy without entropy= -0.209897894896E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 7) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1997144E+00 (-0.1206191E+00) number of electron 63.9999995 magnetization augmentation part -0.4046924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1463 0.5893 0.1428 0.0796 0.0236 0.0236 0.0190 free energy = -0.217318562074E+02 energy without entropy= -0.213123371840E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 8) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.2530316E+00 (-0.7575277E-01) number of electron 63.9999995 magnetization augmentation part -0.4311860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1329 0.5729 0.1602 0.0836 0.0481 0.0234 0.0234 0.0188 free energy = -0.214788246106E+02 energy without entropy= -0.209653865739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 9) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1230229E-01 (-0.1955855E-01) number of electron 63.9999989 magnetization augmentation part -0.6441352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1311 0.5324 0.2255 0.1186 0.0764 0.0314 0.0230 0.0230 0.0189 free energy = -0.214911268996E+02 energy without entropy= -0.209429211011E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 10) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.7462993E-02 (-0.1393521E-01) number of electron 63.9999993 magnetization augmentation part -0.4848183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1575 0.5033 0.5033 0.1545 0.0903 0.0720 0.0286 0.0231 0.0231 0.0189 free energy = -0.214836639071E+02 energy without entropy= -0.209532999029E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1730129E-02 (-0.7213903E-02) number of electron 63.9999992 magnetization augmentation part -0.5343742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1950 0.6878 0.6878 0.1825 0.1405 0.0870 0.0706 0.0288 0.0231 0.0231 0.0189 free energy = -0.214819337784E+02 energy without entropy= -0.209302180079E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 12) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) : 0.2831517E-02 (-0.3316103E-02) number of electron 63.9999993 magnetization augmentation part -0.5454360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2414 0.9272 0.9272 0.2624 0.1715 0.1167 0.0855 0.0706 0.0288 0.0231 0.0231 0.0189 free energy = -0.214791022616E+02 energy without entropy= -0.209269623883E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7750349E-03 (-0.2273874E-02) number of electron 63.9999993 magnetization augmentation part -0.5519812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2830 1.1772 1.1772 0.3628 0.1826 0.1443 0.1032 0.0849 0.0705 0.0288 0.0189 0.0231 0.0231 free energy = -0.214783272267E+02 energy without entropy= -0.209237536089E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 14) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.3263434E-03 (-0.1372312E-02) number of electron 63.9999991 magnetization augmentation part -0.5726101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2873 1.2632 1.2632 0.4003 0.2016 0.1568 0.1153 0.0873 0.0828 0.0703 0.0288 0.0189 0.0231 0.0231 free energy = -0.214786535700E+02 energy without entropy= -0.209130927451E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5102183E-03 (-0.9684348E-03) number of electron 63.9999992 magnetization augmentation part -0.5631651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3025 1.3615 1.3615 0.3789 0.3789 0.1753 0.1458 0.1061 0.0867 0.0705 0.0765 0.0288 0.0189 0.0231 0.0231 free energy = -0.214781433517E+02 energy without entropy= -0.209202179613E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 16) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.1552255E-03 (-0.5635589E-03) number of electron 63.9999992 magnetization augmentation part -0.5639016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3141 1.6502 1.2062 0.4711 0.4711 0.1832 0.1703 0.1322 0.0189 0.0231 0.0231 0.0288 0.1033 0.0856 0.0703 0.0739 free energy = -0.214782985772E+02 energy without entropy= -0.209175585485E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2143065E-03 (-0.3989795E-03) number of electron 63.9999992 magnetization augmentation part -0.5581823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3451 2.0944 1.0257 0.6350 0.6350 0.2588 0.1764 0.1484 0.1219 0.0189 0.0231 0.0231 0.0288 0.1013 0.0859 0.0704 0.0739 free energy = -0.214780842708E+02 energy without entropy= -0.209212917282E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2136202E-03 (-0.2659158E-03) number of electron 63.9999992 magnetization augmentation part -0.5563709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3480 2.2031 0.9755 0.7018 0.7018 0.2767 0.2078 0.1554 0.1554 0.0189 0.0231 0.0231 0.0288 0.1145 0.1007 0.0856 0.0704 0.0736 free energy = -0.214782978909E+02 energy without entropy= -0.209212215504E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 19) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1594680E-03 (-0.1250343E-03) number of electron 63.9999992 magnetization augmentation part -0.5575500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3609 2.2697 0.9358 0.8255 0.8255 0.3570 0.2769 0.1663 0.1663 0.1361 0.0189 0.0231 0.0231 0.0288 0.1138 0.1006 0.0857 0.0704 0.0737 free energy = -0.214781384230E+02 energy without entropy= -0.209217371765E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4905837E-04 (-0.8425905E-04) number of electron 63.9999992 magnetization augmentation part -0.5566110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3873 2.3863 1.0886 1.0886 0.8715 0.4714 0.2874 0.1844 0.1749 0.1437 0.0189 0.0231 0.0231 0.0288 0.1261 0.1112 0.1005 0.0856 0.0704 0.0737 free energy = -0.214781874814E+02 energy without entropy= -0.209219509369E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 21) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3035301E-05 (-0.5567197E-04) number of electron 63.9999992 magnetization augmentation part -0.5548406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4003 2.5273 1.2368 1.2368 0.8135 0.5193 0.3037 0.2012 0.2012 0.1541 0.1541 0.0189 0.0231 0.0231 0.0288 0.1236 0.1104 0.1006 0.0856 0.0704 0.0737 free energy = -0.214781844461E+02 energy without entropy= -0.209226280447E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 22) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) : 0.7864480E-05 (-0.3240178E-04) number of electron 63.9999992 magnetization augmentation part -0.5523089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3992 2.5994 1.2773 1.2773 0.7750 0.5593 0.3341 0.2276 0.2276 0.1609 0.1609 0.0189 0.0231 0.0231 0.0288 0.1335 0.1183 0.1087 0.1006 0.0856 0.0704 0.0737 free energy = -0.214781765816E+02 energy without entropy= -0.209238347988E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 23) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) : 0.7899424E-05 (-0.1114454E-04) number of electron 63.9999992 magnetization augmentation part -0.5523921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4047 2.6805 1.3082 1.3082 0.7105 0.7105 0.4267 0.2729 0.2467 0.1702 0.1702 0.0189 0.0231 0.0231 0.0288 0.1424 0.1236 0.0704 0.0737 0.0856 0.1112 0.1006 0.0978 free energy = -0.214781686822E+02 energy without entropy= -0.209241339891E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 24) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.9147466E-05 (-0.7926586E-05) number of electron 63.9999992 magnetization augmentation part -0.5523921 magnetization free energy = -0.214781778296E+02 energy without entropy= -0.209237077544E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8064 2 -74.0127 3 -73.9765 4 -96.2070 5 -95.7064 6 -96.1341 7 -96.0942 8 -96.3546 9 -95.6664 10 -78.8830 11 -40.7648 12 -40.5063 13 -41.0731 14 -40.5940 15 -40.2684 16 -40.4342 17 -40.5658 18 -40.7019 19 -40.7555 20 -40.5827 21 -40.6671 22 -40.6220 23 -40.6616 24 -40.6567 25 -40.4830 26 -40.2553 27 -40.6632 28 -40.3893 29 -40.1123 E-fermi : -4.7835 XC(G=0): -3.4139 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2684 2.00000 3 -16.2601 2.00000 4 -16.2164 2.00000 5 -12.5887 2.00000 6 -12.3536 2.00000 7 -11.7318 2.00000 8 -11.7181 2.00000 9 -11.6664 2.00000 10 -11.5938 2.00000 11 -7.2467 2.00000 12 -7.0062 2.00000 13 -5.3132 2.00116 14 -5.2651 2.00346 15 -5.2175 2.00889 16 -5.0979 2.04874 17 -5.0892 2.05275 18 -5.0713 2.06054 19 -5.0343 2.07066 20 -5.0018 2.06439 21 -4.9644 2.02431 22 -4.9409 1.97334 23 -4.9213 1.91203 24 -4.8945 1.79769 25 -4.8851 1.74914 26 -4.8677 1.64756 27 -4.8488 1.52152 28 -4.8370 1.43519 29 -4.8167 1.27644 30 -4.8085 1.21001 31 -4.8017 1.15314 32 -4.7932 1.08165 33 -4.7731 0.91212 34 -4.7616 0.81575 35 -4.7572 0.77986 36 -4.7411 0.64989 37 -4.7210 0.49832 38 -4.6970 0.33840 39 -4.6914 0.30489 40 -4.6707 0.19350 41 -4.6662 0.17208 42 -4.6586 0.13848 43 -4.6430 0.07865 44 -4.6301 0.03770 45 -4.6196 0.01030 46 -4.5994 -0.02957 47 -4.5874 -0.04598 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6346 2.00000 2 -16.2683 2.00000 3 -16.2601 2.00000 4 -16.2164 2.00000 5 -12.5887 2.00000 6 -12.3535 2.00000 7 -11.7318 2.00000 8 -11.7180 2.00000 9 -11.6664 2.00000 10 -11.5938 2.00000 11 -7.2467 2.00000 12 -7.0062 2.00000 13 -5.3448 2.00053 14 -5.2701 2.00311 15 -5.1493 2.02669 16 -5.1331 2.03303 17 -5.1185 2.03928 18 -5.0403 2.06992 19 -5.0334 2.07074 20 -4.9772 2.04307 21 -4.9517 1.99963 22 -4.9324 1.94876 23 -4.9242 1.92208 24 -4.9074 1.85717 25 -4.8783 1.71098 26 -4.8705 1.66487 27 -4.8440 1.48723 28 -4.8359 1.42736 29 -4.8197 1.30066 30 -4.8084 1.20874 31 -4.8005 1.14357 32 -4.7876 1.03463 33 -4.7707 0.89180 34 -4.7543 0.75596 35 -4.7503 0.72361 36 -4.7435 0.66921 37 -4.7277 0.54775 38 -4.7237 0.51821 39 -4.7061 0.39632 40 -4.6984 0.34679 41 -4.6677 0.17943 42 -4.6602 0.14547 43 -4.6303 0.03847 44 -4.6204 0.01210 45 -4.6171 0.00433 46 -4.6020 -0.02533 47 -4.5834 -0.05038 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6346 2.00000 2 -16.2683 2.00000 3 -16.2601 2.00000 4 -16.2164 2.00000 5 -12.5887 2.00000 6 -12.3535 2.00000 7 -11.7318 2.00000 8 -11.7181 2.00000 9 -11.6664 2.00000 10 -11.5938 2.00000 11 -7.2467 2.00000 12 -7.0061 2.00000 13 -5.3148 2.00112 14 -5.2519 2.00456 15 -5.1986 2.01244 16 -5.1642 2.02158 17 -5.0873 2.05358 18 -5.0664 2.06244 19 -5.0282 2.07092 20 -4.9841 2.05090 21 -4.9705 2.03395 22 -4.9384 1.96649 23 -4.9097 1.86696 24 -4.8902 1.77578 25 -4.8754 1.69382 26 -4.8674 1.64542 27 -4.8626 1.61460 28 -4.8333 1.40742 29 -4.8180 1.28692 30 -4.8067 1.19459 31 -4.7989 1.12957 32 -4.7806 0.97538 33 -4.7698 0.88449 34 -4.7587 0.79181 35 -4.7483 0.70692 36 -4.7300 0.56496 37 -4.7217 0.50396 38 -4.7160 0.46298 39 -4.7084 0.41162 40 -4.6775 0.22754 41 -4.6688 0.18467 42 -4.6505 0.10596 43 -4.6360 0.05548 44 -4.6208 0.01318 45 -4.6184 0.00742 46 -4.6102 -0.01041 47 -4.5847 -0.04894 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6345 2.00000 2 -16.2683 2.00000 3 -16.2601 2.00000 4 -16.2164 2.00000 5 -12.5887 2.00000 6 -12.3535 2.00000 7 -11.7318 2.00000 8 -11.7180 2.00000 9 -11.6664 2.00000 10 -11.5938 2.00000 11 -7.2467 2.00000 12 -7.0061 2.00000 13 -5.3343 2.00069 14 -5.2709 2.00305 15 -5.2031 2.01151 16 -5.1259 2.03605 17 -5.0630 2.06373 18 -5.0477 2.06843 19 -5.0397 2.07002 20 -4.9874 2.05407 21 -4.9598 2.01611 22 -4.9289 1.93786 23 -4.9168 1.89544 24 -4.8968 1.80883 25 -4.8728 1.67890 26 -4.8587 1.58950 27 -4.8495 1.52591 28 -4.8321 1.39850 29 -4.8203 1.30570 30 -4.8052 1.18235 31 -4.8036 1.16888 32 -4.7872 1.03123 33 -4.7783 0.95620 34 -4.7643 0.83819 35 -4.7547 0.75915 36 -4.7413 0.65178 37 -4.7256 0.53225 38 -4.7160 0.46339 39 -4.7045 0.38581 40 -4.6950 0.32641 41 -4.6810 0.24603 42 -4.6576 0.13448 43 -4.6425 0.07677 44 -4.6350 0.05217 45 -4.6233 0.01937 46 -4.5870 -0.04642 47 -4.5637 -0.06519 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.694 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.010 0.004 -0.010 -0.000 -0.000 0.001 -0.011 0.010 1.020 0.028 0.012 -0.002 -0.001 -0.000 -0.007 0.004 0.028 1.000 -0.010 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.010 1.028 -0.000 0.000 -0.002 0.001 -0.000 -0.002 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -243.54978 -174.48820 -343.09578 -37.32392 -11.55528 0.58421 Hartree 322.93844 403.51854 262.93875 -27.01409 -11.58790 10.76889 E(xc) -193.31909 -193.23426 -193.38098 0.01074 -0.07107 -0.04109 Local -714.59866 -862.43844 -541.12470 67.79811 23.22185 -3.03078 n-local 173.76360 167.81687 163.64216 -1.21895 0.43607 -3.79481 augment -34.92753 -33.57863 -32.35973 0.25007 -0.04995 0.99443 Kinetic 667.43960 668.73904 663.94226 -2.86142 0.89961 -4.62812 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7841331 -18.1957923 -13.9687310 -0.3594675 1.2933333 0.8527409 in kB -12.4496100 -13.4967065 -10.3612890 -0.2666346 0.9593284 0.6325195 external PRESSURE = -12.1025351 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.113E+02 -.152E+01 -.430E+01 -.114E+02 0.179E+01 0.434E+01 0.721E-01 -.316E+00 -.112E-01 -.367E-02 -.259E-02 -.508E-02 0.106E+02 -.140E+01 -.400E+01 -.108E+02 0.163E+01 0.374E+01 0.201E+00 -.259E+00 0.357E+00 -.145E-01 0.603E-02 0.233E-02 -.301E+02 -.813E+01 -.102E+01 0.301E+02 0.844E+01 0.853E+00 -.218E-01 -.310E+00 0.189E+00 0.168E-02 -.301E-02 0.243E-02 0.165E+00 0.527E+01 0.420E-01 -.308E+00 -.513E+01 0.307E+00 0.100E+00 -.137E+00 -.449E+00 0.579E-03 0.281E-02 0.825E-02 0.365E+01 0.166E+02 -.465E+01 -.648E+01 -.185E+02 0.613E+01 0.280E+01 0.185E+01 -.151E+01 0.863E-02 0.339E-02 -.462E-02 -.665E+01 -.193E+01 -.460E+01 0.676E+01 0.192E+01 0.437E+01 -.521E-01 0.724E-02 0.293E+00 -.150E-02 0.702E-02 -.363E-02 -.736E+01 0.398E+01 0.250E+00 0.753E+01 -.424E+01 0.154E+00 -.190E+00 0.326E+00 -.545E+00 -.355E-02 -.775E-02 0.943E-02 0.360E+01 0.304E+01 0.820E+00 -.358E+01 -.286E+01 -.806E+00 0.686E-02 -.236E+00 -.317E-01 -.160E-03 -.264E-02 0.240E-02 0.309E+02 -.154E+02 0.318E+01 -.336E+02 0.170E+02 -.214E+01 0.273E+01 -.160E+01 -.987E+00 -.783E-03 -.218E-02 -.633E-02 0.147E+01 0.780E+01 0.479E+01 -.108E+01 -.755E+01 -.459E+01 -.436E+00 -.249E+00 -.165E+00 0.166E-01 0.420E-02 -.151E-01 -.834E+01 0.545E+01 0.845E+01 0.106E+02 -.728E+01 -.916E+01 -.228E+01 0.185E+01 0.699E+00 0.301E-03 -.310E-03 -.311E-02 -.288E+01 -.103E+01 0.143E+01 0.285E+01 0.104E+01 -.142E+01 -.141E-01 0.205E-01 -.184E-01 -.709E-03 0.719E-03 -.117E-02 -.195E+02 -.344E+01 0.545E+01 0.220E+02 0.458E+01 -.623E+01 -.256E+01 -.114E+01 0.787E+00 0.985E-03 0.633E-03 -.477E-03 0.184E+01 0.127E+00 -.920E+00 -.178E+01 -.183E+00 0.101E+01 -.140E-01 0.112E-01 -.118E-01 0.331E-02 -.558E-02 -.175E-02 -.160E+01 -.180E+01 0.110E+01 0.156E+01 0.188E+01 -.117E+01 0.146E-01 0.447E-01 0.548E-01 -.156E-02 0.537E-04 0.184E-02 -.510E+01 -.429E+01 0.140E+01 0.508E+01 0.423E+01 -.140E+01 -.266E-01 0.103E+00 -.157E-01 -.305E-03 -.136E-02 -.108E-02 -.254E+01 -.141E+01 -.296E+01 0.255E+01 0.138E+01 0.296E+01 0.957E-03 -.187E-02 0.414E-01 0.622E-03 -.190E-02 0.228E-03 0.208E+01 -.590E+00 -.215E+01 -.207E+01 0.547E+00 0.214E+01 -.167E-01 0.264E-01 -.700E-02 0.216E-02 -.113E-02 -.186E-03 0.629E+01 0.605E+00 0.222E+00 -.624E+01 -.649E+00 -.204E+00 -.112E-01 0.189E-01 -.183E-01 0.263E-03 0.237E-02 0.160E-02 0.281E+01 -.612E-01 -.185E+01 -.286E+01 0.999E-01 0.179E+01 -.219E-01 -.271E-01 0.596E-02 -.736E-03 0.173E-02 0.177E-02 -.792E+00 -.635E+00 0.719E+00 0.785E+00 0.678E+00 -.719E+00 -.656E-02 -.261E-01 0.328E-02 -.957E-03 0.137E-02 0.279E-02 0.184E+01 -.620E+00 0.119E+01 -.184E+01 0.522E+00 -.119E+01 0.450E-02 -.294E-02 -.833E-02 0.108E-02 -.732E-03 0.127E-04 0.158E+01 -.151E+01 -.315E+01 -.161E+01 0.149E+01 0.307E+01 0.294E-01 0.405E-01 0.757E-02 -.288E-02 -.117E-02 0.362E-02 0.326E+01 0.611E+00 -.231E+01 -.317E+01 -.604E+00 0.220E+01 -.273E-01 -.397E-01 0.450E-02 0.460E-03 0.387E-02 -.343E-02 0.523E+01 0.293E+00 0.748E+00 -.516E+01 -.349E+00 -.691E+00 0.141E-01 0.321E-01 -.538E-01 0.258E-03 -.436E-03 0.197E-02 -.126E+01 0.743E+00 -.637E+00 0.136E+01 -.777E+00 0.715E+00 0.814E-02 0.877E-01 0.116E-01 0.834E-03 -.221E-02 0.137E-02 -.179E+01 -.132E+01 -.265E+01 0.174E+01 0.141E+01 0.261E+01 -.174E-01 -.385E-01 0.315E-01 0.166E-02 0.520E-03 -.151E-03 0.495E+01 -.911E+00 0.381E+01 -.491E+01 0.968E+00 -.379E+01 0.190E-01 -.395E-01 0.306E-01 0.189E-02 -.319E-02 -.421E-02 -.398E+01 0.152E+01 0.290E+01 0.403E+01 -.152E+01 -.288E+01 -.318E-01 -.355E-01 0.456E-02 -.272E-02 -.599E-04 0.216E-02 ----------------------------------------------------------------------------------------------- -.272E+00 0.190E-01 0.132E+01 0.355E-14 0.180E-13 0.977E-14 0.271E+00 -.368E-01 -.131E+01 0.733E-02 -.154E-02 -.810E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38121 12.30364 6.12522 -0.015889 -0.046643 0.024427 14.52007 7.08102 9.90848 0.018327 -0.022338 0.097605 6.60148 5.37430 5.21359 -0.057776 -0.004590 0.026674 1.84208 3.42973 11.34635 -0.042658 0.009189 -0.091179 4.27044 1.08824 5.26768 -0.024369 0.008004 -0.035569 7.76632 2.89093 10.66373 0.057506 -0.002227 0.063027 4.70183 -0.74271 11.58412 -0.027715 0.051496 -0.132370 10.16242 0.01020 6.64852 0.024643 -0.060975 -0.015195 0.03680 8.49013 3.84515 0.027532 -0.029192 0.052072 2.75579 5.43367 4.32020 -0.035430 0.002905 0.019162 1.20135 7.55545 3.46192 0.004431 0.027750 -0.007111 7.97478 7.90993 1.73031 -0.042869 0.029954 -0.011903 5.63424 1.68289 4.85515 -0.064626 0.003400 -0.001994 12.00269 12.29812 11.75034 0.050395 -0.049825 0.072823 1.71943 8.63891 0.32874 -0.028113 0.132765 -0.012945 4.53223 8.76271 4.03243 -0.045203 0.035876 -0.010049 3.70498 7.27860 8.41362 0.008715 -0.030402 0.037517 10.47490 8.88973 10.52343 -0.006796 -0.016792 -0.015235 14.32464 4.25346 5.35559 0.033198 -0.021812 0.001740 13.05348 2.83468 8.52639 -0.075679 0.013956 -0.053703 10.51846 5.01466 6.14233 -0.014525 0.019141 0.006067 11.91547 3.03792 2.41255 0.002270 -0.100185 -0.008194 -0.10773 10.98073 9.73414 -0.009708 0.018538 -0.062250 11.40776 5.16611 10.64529 0.067333 -0.028057 -0.107783 12.52821 8.14129 6.89844 0.084959 -0.024341 0.005029 7.06409 9.91185 8.38433 0.109816 0.052579 0.090825 7.67793 6.82584 8.91304 -0.066329 0.051140 -0.011338 12.76048 -0.77254 3.14435 0.058626 0.015178 0.050789 8.05354 1.71940 3.10151 0.009936 -0.034494 0.029064 ----------------------------------------------------------------------------------- total drift: 0.005984 -0.019335 0.001362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4781778296 eV energy without entropy= -20.9237077544 energy(sigma->0) = -21.29335447 d Force =-0.1815579E+00[-0.148E+00,-0.216E+00] d Energy =-0.1824577E+00 0.900E-03 d Force = 0.6677161E+01[ 0.596E+01, 0.739E+01] d Ewald = 0.6678255E+01-0.109E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.967E-02 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 163.7551 eigenvalue spectrum of G is873.7791358.2156 93.5548 51.8865 51.8865 28.2657 6.7013 6.7013 2.8056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2400733E-01 (-0.2403906E+01) number of electron 63.9999942 magnetization augmentation part -0.5470851 magnetization free energy = -0.215021760094E+02 energy without entropy= -0.209600833254E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.2636766E+00 (-0.1071825E+00) number of electron 63.9999957 magnetization augmentation part -0.5743706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0271 0.0271 free energy = -0.217658525734E+02 energy without entropy= -0.212715692963E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.2107549E+00 (-0.6426567E-01) number of electron 63.9999939 magnetization augmentation part -0.5217129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0788 0.1377 0.0200 free energy = -0.215550976511E+02 energy without entropy= -0.210264116395E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.6711221E-01 (-0.3607850E-01) number of electron 63.9999943 magnetization augmentation part -0.6066919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1029 0.2652 0.0254 0.0182 free energy = -0.216222098604E+02 energy without entropy= -0.211027110188E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 5) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.5437077E-01 (-0.2932779E-01) number of electron 63.9999941 magnetization augmentation part -0.5940694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1430 0.4644 0.0673 0.0224 0.0178 free energy = -0.215678390888E+02 energy without entropy= -0.210361599345E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4576854E-01 (-0.2639098E-01) number of electron 63.9999947 magnetization augmentation part -0.4136593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1444 0.5705 0.0863 0.0262 0.0218 0.0175 free energy = -0.216136076301E+02 energy without entropy= -0.211121409100E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 7) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) : 0.5162673E-01 (-0.2330292E-01) number of electron 63.9999938 magnetization augmentation part -0.4640170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1303 0.5844 0.0954 0.0395 0.0176 0.0239 0.0208 free energy = -0.215619809001E+02 energy without entropy= -0.210504195106E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 8) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1750858E-02 (-0.7874579E-02) number of electron 63.9999947 magnetization augmentation part -0.6468530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1341 0.6007 0.1671 0.0820 0.0297 0.0223 0.0175 0.0193 free energy = -0.215602300424E+02 energy without entropy= -0.209851998254E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 9) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.5089468E-02 (-0.3773871E-02) number of electron 63.9999942 magnetization augmentation part -0.5373755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1523 0.4660 0.4660 0.1191 0.0789 0.0291 0.0224 0.0176 0.0192 free energy = -0.215551405744E+02 energy without entropy= -0.210102808738E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2605138E-02 (-0.1238552E-02) number of electron 63.9999942 magnetization augmentation part -0.5450869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2112 0.7372 0.7372 0.1586 0.1021 0.0770 0.0291 0.0224 0.0176 0.0192 free energy = -0.215577457127E+02 energy without entropy= -0.210110197242E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 11) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.5731343E-03 (-0.8087070E-03) number of electron 63.9999942 magnetization augmentation part -0.5440673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2531 0.9623 0.9623 0.1975 0.1466 0.0974 0.0769 0.0291 0.0224 0.0176 0.0192 free energy = -0.215571725784E+02 energy without entropy= -0.210119404880E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3859153E-03 (-0.6278621E-03) number of electron 63.9999942 magnetization augmentation part -0.5523703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2822 1.1457 1.1457 0.2887 0.1643 0.1073 0.0881 0.0763 0.0291 0.0224 0.0176 0.0192 free energy = -0.215567866631E+02 energy without entropy= -0.210082755292E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 13) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1168691E-03 (-0.4220953E-03) number of electron 63.9999942 magnetization augmentation part -0.5499829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3165 1.7104 1.0278 0.4152 0.1792 0.1310 0.0979 0.0291 0.0224 0.0176 0.0192 0.0769 0.0711 free energy = -0.215569035322E+02 energy without entropy= -0.210106421549E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2145986E-03 (-0.2220929E-03) number of electron 63.9999942 magnetization augmentation part -0.5537083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3281 1.9930 0.9599 0.4703 0.2207 0.1622 0.1274 0.0291 0.0176 0.0224 0.0192 0.0966 0.0767 0.0696 free energy = -0.215566889336E+02 energy without entropy= -0.210066080154E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.7290576E-04 (-0.1473406E-03) number of electron 63.9999942 magnetization augmentation part -0.5525014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3290 2.0752 0.9374 0.4836 0.3466 0.1690 0.1483 0.0291 0.0224 0.0176 0.0192 0.1156 0.0964 0.0768 0.0691 free energy = -0.215567618393E+02 energy without entropy= -0.210091539916E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4621703E-05 (-0.8712480E-04) number of electron 63.9999942 magnetization augmentation part -0.5533803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3403 2.1682 0.8672 0.6073 0.5448 0.1936 0.1692 0.0176 0.0192 0.0224 0.0291 0.1225 0.1023 0.0950 0.0768 0.0690 free energy = -0.215567572176E+02 energy without entropy= -0.210074452047E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1141491E-04 (-0.7250836E-04) number of electron 63.9999942 magnetization augmentation part -0.5523123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3559 2.2736 0.8985 0.8985 0.5261 0.2340 0.1695 0.1441 0.1247 0.0291 0.0176 0.0192 0.0224 0.0976 0.0931 0.0768 0.0690 free energy = -0.215567686325E+02 energy without entropy= -0.210085329918E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 18) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) : 0.2860047E-04 (-0.3261950E-04) number of electron 63.9999942 magnetization augmentation part -0.5538504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3489 2.2942 0.9344 0.9344 0.5254 0.2467 0.1676 0.1676 0.0176 0.0192 0.0224 0.0291 0.1309 0.1105 0.0768 0.0689 0.0970 0.0880 free energy = -0.215567400321E+02 energy without entropy= -0.210073626096E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.1795426E-04 (-0.1167440E-04) number of electron 63.9999942 magnetization augmentation part -0.5528721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3650 2.3522 1.0118 1.0118 0.4900 0.4900 0.2537 0.1668 0.1569 0.0291 0.0224 0.0176 0.0192 0.1244 0.0689 0.0768 0.0986 0.0939 0.0855 free energy = -0.215567220778E+02 energy without entropy= -0.210081057023E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9880979E-05 (-0.7406217E-05) number of electron 63.9999942 magnetization augmentation part -0.5528721 magnetization free energy = -0.215567319588E+02 energy without entropy= -0.210076672980E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8083 2 -74.0174 3 -73.9799 4 -96.2098 5 -95.7109 6 -96.1393 7 -96.0885 8 -96.3599 9 -95.6517 10 -78.8850 11 -40.7714 12 -40.5098 13 -41.0884 14 -40.5912 15 -40.2701 16 -40.4373 17 -40.5626 18 -40.7100 19 -40.7647 20 -40.5831 21 -40.6624 22 -40.6239 23 -40.6735 24 -40.6629 25 -40.4807 26 -40.2432 27 -40.6659 28 -40.3957 29 -40.1141 E-fermi : -4.7847 XC(G=0): -3.4124 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6367 2.00000 2 -16.2707 2.00000 3 -16.2620 2.00000 4 -16.2172 2.00000 5 -12.5993 2.00000 6 -12.3492 2.00000 7 -11.7319 2.00000 8 -11.7176 2.00000 9 -11.6683 2.00000 10 -11.5900 2.00000 11 -7.2521 2.00000 12 -7.0006 2.00000 13 -5.3143 2.00117 14 -5.2700 2.00320 15 -5.2250 2.00791 16 -5.1013 2.04773 17 -5.0992 2.04868 18 -5.0782 2.05817 19 -5.0324 2.07086 20 -5.0049 2.06536 21 -4.9669 2.02642 22 -4.9433 1.97624 23 -4.9242 1.91791 24 -4.9008 1.82180 25 -4.8853 1.74341 26 -4.8690 1.64750 27 -4.8493 1.51595 28 -4.8361 1.41910 29 -4.8184 1.28042 30 -4.8089 1.20273 31 -4.8036 1.15902 32 -4.7935 1.07389 33 -4.7734 0.90455 34 -4.7621 0.81003 35 -4.7578 0.77395 36 -4.7420 0.64725 37 -4.7229 0.50336 38 -4.6961 0.32528 39 -4.6906 0.29298 40 -4.6710 0.18892 41 -4.6692 0.18040 42 -4.6583 0.13205 43 -4.6429 0.07385 44 -4.6304 0.03501 45 -4.6213 0.01132 46 -4.6022 -0.02713 47 -4.5888 -0.04582 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6365 2.00000 2 -16.2707 2.00000 3 -16.2620 2.00000 4 -16.2172 2.00000 5 -12.5993 2.00000 6 -12.3492 2.00000 7 -11.7319 2.00000 8 -11.7175 2.00000 9 -11.6683 2.00000 10 -11.5901 2.00000 11 -7.2521 2.00000 12 -7.0006 2.00000 13 -5.3495 2.00048 14 -5.2737 2.00296 15 -5.1581 2.02398 16 -5.1339 2.03320 17 -5.1247 2.03711 18 -5.0435 2.06959 19 -5.0336 2.07080 20 -4.9802 2.04520 21 -4.9560 2.00611 22 -4.9353 1.95386 23 -4.9247 1.91956 24 -4.9124 1.87291 25 -4.8802 1.71469 26 -4.8709 1.65947 27 -4.8469 1.49921 28 -4.8370 1.42559 29 -4.8227 1.31465 30 -4.8110 1.22034 31 -4.8021 1.14660 32 -4.7890 1.03569 33 -4.7714 0.88695 34 -4.7556 0.75595 35 -4.7512 0.72051 36 -4.7441 0.66392 37 -4.7277 0.53841 38 -4.7246 0.51539 39 -4.7108 0.41920 40 -4.6972 0.33188 41 -4.6679 0.17430 42 -4.6611 0.14385 43 -4.6304 0.03499 44 -4.6227 0.01475 45 -4.6180 0.00370 46 -4.6028 -0.02604 47 -4.5839 -0.05115 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6365 2.00000 2 -16.2707 2.00000 3 -16.2620 2.00000 4 -16.2172 2.00000 5 -12.5993 2.00000 6 -12.3492 2.00000 7 -11.7319 2.00000 8 -11.7176 2.00000 9 -11.6683 2.00000 10 -11.5900 2.00000 11 -7.2521 2.00000 12 -7.0005 2.00000 13 -5.3167 2.00110 14 -5.2582 2.00411 15 -5.2089 2.01061 16 -5.1642 2.02197 17 -5.0913 2.05236 18 -5.0711 2.06113 19 -5.0320 2.07087 20 -4.9864 2.05191 21 -4.9733 2.03621 22 -4.9394 1.96590 23 -4.9163 1.88864 24 -4.8937 1.78736 25 -4.8756 1.68762 26 -4.8680 1.64162 27 -4.8645 1.61900 28 -4.8340 1.40304 29 -4.8197 1.29050 30 -4.8065 1.18299 31 -4.8005 1.13285 32 -4.7827 0.98264 33 -4.7690 0.86744 34 -4.7582 0.77769 35 -4.7501 0.71134 36 -4.7314 0.56617 37 -4.7226 0.50146 38 -4.7191 0.47632 39 -4.7086 0.40463 40 -4.6772 0.21995 41 -4.6683 0.17643 42 -4.6492 0.09628 43 -4.6400 0.06421 44 -4.6213 0.01137 45 -4.6160 -0.00076 46 -4.6096 -0.01388 47 -4.5894 -0.04507 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6364 2.00000 2 -16.2707 2.00000 3 -16.2620 2.00000 4 -16.2172 2.00000 5 -12.5993 2.00000 6 -12.3491 2.00000 7 -11.7318 2.00000 8 -11.7175 2.00000 9 -11.6683 2.00000 10 -11.5901 2.00000 11 -7.2521 2.00000 12 -7.0005 2.00000 13 -5.3379 2.00065 14 -5.2783 2.00267 15 -5.2086 2.01068 16 -5.1255 2.03677 17 -5.0698 2.06161 18 -5.0506 2.06801 19 -5.0400 2.07015 20 -4.9886 2.05399 21 -4.9643 2.02206 22 -4.9300 1.93758 23 -4.9228 1.91291 24 -4.9003 1.81977 25 -4.8741 1.67879 26 -4.8617 1.60092 27 -4.8521 1.53553 28 -4.8343 1.40566 29 -4.8224 1.31225 30 -4.8068 1.18519 31 -4.8044 1.16525 32 -4.7896 1.04117 33 -4.7782 0.94432 34 -4.7654 0.83737 35 -4.7539 0.74268 36 -4.7434 0.65827 37 -4.7280 0.54037 38 -4.7166 0.45892 39 -4.7055 0.38402 40 -4.6957 0.32311 41 -4.6827 0.24874 42 -4.6580 0.13067 43 -4.6435 0.07609 44 -4.6351 0.04887 45 -4.6248 0.01995 46 -4.5882 -0.04648 47 -4.5618 -0.06662 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.183 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.183 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466 total augmentation occupancy for first ion, spin component: 1 2.693 -0.321 -0.013 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.012 0.003 -0.010 -0.000 -0.000 0.001 -0.013 0.012 1.019 0.028 0.012 -0.002 -0.001 -0.000 -0.007 0.003 0.028 1.000 -0.010 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.010 1.027 -0.000 0.000 -0.002 0.001 -0.000 -0.002 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -245.14401 -170.74540 -342.72594 -37.37579 -12.05051 -0.01884 Hartree 321.06470 406.99032 263.54049 -27.21766 -11.95953 10.42936 E(xc) -193.31586 -193.23304 -193.38450 0.00907 -0.07218 -0.04238 Local -711.22524 -869.76382 -541.91151 68.16193 24.10306 -2.05923 n-local 173.80076 167.81928 163.58011 -1.24969 0.39699 -3.79209 augment -34.94568 -33.59045 -32.34510 0.25904 -0.03913 0.99270 Kinetic 667.28779 668.73692 663.74810 -2.92550 0.95942 -4.61195 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.0082645 -18.3169062 -14.0290529 -0.3385901 1.3381105 0.8975687 in kB -12.6158592 -13.5865426 -10.4060326 -0.2511488 0.9925418 0.6657705 external PRESSURE = -12.2028115 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.112E+02 -.184E+01 -.412E+01 -.113E+02 0.213E+01 0.413E+01 0.596E-01 -.342E+00 -.188E-02 -.326E-02 -.177E-02 0.113E-01 0.107E+02 -.107E+01 -.432E+01 -.109E+02 0.127E+01 0.408E+01 0.191E+00 -.221E+00 0.321E+00 0.119E-01 0.181E-01 0.130E-02 -.302E+02 -.800E+01 -.809E+00 0.302E+02 0.831E+01 0.650E+00 -.154E-01 -.297E+00 0.199E+00 -.120E-01 -.589E-02 -.107E-01 0.686E-01 0.492E+01 -.722E+00 -.219E+00 -.472E+01 0.114E+01 0.129E+00 -.210E+00 -.516E+00 -.978E-02 -.217E-02 -.593E-02 0.321E+01 0.165E+02 -.424E+01 -.602E+01 -.184E+02 0.574E+01 0.276E+01 0.186E+01 -.151E+01 -.209E-02 0.371E-02 -.512E-02 -.668E+01 -.195E+01 -.488E+01 0.677E+01 0.194E+01 0.465E+01 -.461E-01 0.173E-01 0.270E+00 0.822E-02 -.610E-02 0.127E-01 -.763E+01 0.401E+01 -.232E+00 0.787E+01 -.431E+01 0.693E+00 -.279E+00 0.370E+00 -.589E+00 -.930E-02 0.265E-03 -.315E-02 0.422E+01 0.292E+01 0.940E+00 -.421E+01 -.272E+01 -.960E+00 -.328E-02 -.282E+00 0.407E-01 0.906E-02 0.376E-02 -.877E-02 0.310E+02 -.152E+02 0.344E+01 -.337E+02 0.167E+02 -.243E+01 0.272E+01 -.150E+01 -.952E+00 0.230E-02 -.583E-02 0.168E-02 0.136E+01 0.821E+01 0.522E+01 -.906E+00 -.797E+01 -.507E+01 -.473E+00 -.231E+00 -.139E+00 -.295E-01 -.331E-02 0.136E-01 -.852E+01 0.539E+01 0.856E+01 0.109E+02 -.723E+01 -.928E+01 -.230E+01 0.185E+01 0.701E+00 0.100E-02 -.258E-02 0.237E-02 -.286E+01 -.105E+01 0.145E+01 0.283E+01 0.106E+01 -.144E+01 -.137E-01 0.194E-01 -.176E-01 0.117E-02 -.146E-03 0.128E-02 -.195E+02 -.357E+01 0.563E+01 0.220E+02 0.474E+01 -.643E+01 -.256E+01 -.116E+01 0.796E+00 0.212E-02 0.367E-03 -.427E-02 0.199E+01 0.370E-01 -.964E+00 -.192E+01 -.103E+00 0.105E+01 -.123E-01 0.114E-01 -.115E-01 0.552E-03 0.133E-02 0.601E-03 -.162E+01 -.172E+01 0.978E+00 0.158E+01 0.181E+01 -.105E+01 0.161E-01 0.466E-01 0.551E-01 -.810E-03 0.332E-03 -.101E-02 -.521E+01 -.430E+01 0.151E+01 0.519E+01 0.423E+01 -.150E+01 -.267E-01 0.103E+00 -.145E-01 -.209E-02 -.105E-02 0.264E-03 -.262E+01 -.141E+01 -.300E+01 0.264E+01 0.138E+01 0.300E+01 0.131E-02 -.532E-02 0.429E-01 -.286E-02 0.175E-02 -.129E-02 0.216E+01 -.575E+00 -.223E+01 -.216E+01 0.522E+00 0.221E+01 -.164E-01 0.254E-01 -.729E-02 0.249E-02 0.211E-02 0.140E-02 0.636E+01 0.584E+00 0.283E+00 -.631E+01 -.628E+00 -.261E+00 -.110E-01 0.167E-01 -.170E-01 0.835E-03 0.194E-03 -.769E-03 0.290E+01 -.163E+00 -.187E+01 -.295E+01 0.207E+00 0.180E+01 -.211E-01 -.274E-01 0.621E-02 0.129E-02 -.170E-02 -.104E-02 -.813E+00 -.696E+00 0.757E+00 0.790E+00 0.724E+00 -.754E+00 -.826E-02 -.291E-01 0.362E-02 0.292E-02 -.809E-03 -.260E-02 0.191E+01 -.678E+00 0.130E+01 -.191E+01 0.582E+00 -.129E+01 0.418E-02 -.309E-02 -.621E-02 -.152E-02 -.114E-02 0.361E-03 0.163E+01 -.161E+01 -.321E+01 -.166E+01 0.157E+01 0.314E+01 0.293E-01 0.397E-01 0.686E-02 -.219E-03 0.861E-03 0.221E-03 0.335E+01 0.675E+00 -.233E+01 -.326E+01 -.656E+00 0.222E+01 -.275E-01 -.392E-01 0.473E-02 0.180E-02 -.197E-02 0.153E-02 0.539E+01 0.455E+00 0.766E+00 -.531E+01 -.492E+00 -.702E+00 0.153E-01 0.350E-01 -.546E-01 0.927E-03 -.664E-03 -.118E-02 -.124E+01 0.858E+00 -.663E+00 0.135E+01 -.871E+00 0.730E+00 0.849E-02 0.915E-01 0.839E-02 -.211E-02 -.459E-04 -.940E-03 -.180E+01 -.132E+01 -.269E+01 0.176E+01 0.140E+01 0.264E+01 -.165E-01 -.393E-01 0.319E-01 -.172E-03 0.127E-03 -.319E-03 0.510E+01 -.989E+00 0.389E+01 -.504E+01 0.104E+01 -.387E+01 0.208E-01 -.408E-01 0.292E-01 -.192E-02 0.162E-02 -.575E-03 -.386E+01 0.151E+01 0.287E+01 0.391E+01 -.150E+01 -.284E+01 -.304E-01 -.345E-01 0.414E-02 0.135E-02 -.109E-03 -.896E-03 ----------------------------------------------------------------------------------------------- -.767E-01 -.373E-01 0.132E+01 -.666E-14 0.488E-14 0.444E-15 0.958E-01 0.289E-01 -.132E+01 -.295E-01 -.773E-03 0.131E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37760 12.27792 6.14015 -0.018898 -0.057109 0.026741 14.52785 7.10998 9.92165 0.013934 -0.001301 0.083384 6.57913 5.38220 5.22922 -0.054775 0.001445 0.029541 1.82227 3.41881 11.27873 -0.031619 -0.011829 -0.106852 4.25013 1.08447 5.27016 -0.050605 -0.005335 -0.019812 7.78928 2.89016 10.66697 0.051250 0.002679 0.053378 4.64367 -0.70171 11.52205 -0.049051 0.071028 -0.131384 10.19130 -0.00621 6.66263 0.017649 -0.075345 0.011057 0.03873 8.49855 3.85252 -0.019101 0.005516 0.068568 2.73169 5.43833 4.33356 -0.047610 0.006084 0.025616 1.20638 7.57136 3.47021 0.036483 0.006664 -0.015779 7.95351 7.91462 1.73888 -0.041815 0.024069 -0.005543 5.60752 1.68615 4.85353 -0.044095 0.011689 -0.011123 12.03857 12.26370 11.75745 0.055093 -0.052575 0.072767 1.69984 8.69261 0.33894 -0.020233 0.137489 -0.017679 4.52207 8.76245 4.03400 -0.042551 0.033063 -0.004842 3.71338 7.24090 8.43545 0.012287 -0.040809 0.040159 10.46340 8.86172 10.50442 -0.008233 -0.025220 -0.022168 14.33294 4.23031 5.35686 0.039021 -0.026307 0.004107 13.05289 2.83902 8.49873 -0.071165 0.015674 -0.058806 10.49857 4.98550 6.13909 -0.028056 -0.002035 0.003282 11.92105 3.00828 2.45191 0.003034 -0.100605 0.006800 -0.10346 10.95735 9.71793 -0.007414 0.007194 -0.063970 11.42634 5.17369 10.61038 0.065546 -0.021900 -0.107875 12.57218 8.16862 6.90695 0.099470 -0.001855 0.007400 7.10240 9.95967 8.40890 0.115278 0.079213 0.074520 7.65587 6.83946 8.91103 -0.062075 0.040046 -0.009837 12.79338 -0.77018 3.15246 0.070253 0.011062 0.043091 8.07089 1.71117 3.11217 0.017999 -0.030689 0.025261 ----------------------------------------------------------------------------------- total drift: -0.010503 -0.009179 0.004934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.5567319588 eV energy without entropy= -21.0076672980 energy(sigma->0) = -21.37371041 d Force = 0.7829038E-01[ 0.835E-01, 0.731E-01] d Energy = 0.7855413E-01-0.264E-03 d Force =-0.2518403E+01[-0.264E+01,-0.240E+01] d Ewald =-0.2518415E+01 0.125E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.102E-01 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 171.1277 eigenvalue spectrum of G is874.8537361.1442224.2804 84.5627 84.5627 37.5189 28.6548 6.3000 6.3000 3.0993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4776709E-01 (-0.4819739E+00) number of electron 63.9999954 magnetization augmentation part -0.5566697 magnetization free energy = -0.215089549904E+02 energy without entropy= -0.209576995391E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1411582E+00 (-0.4633854E-01) number of electron 63.9999947 magnetization augmentation part -0.4177926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0232 0.0232 free energy = -0.216501132074E+02 energy without entropy= -0.212139448871E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 535 total energy-change (2. order) : 0.1373610E+00 (-0.3673320E-01) number of electron 63.9999956 magnetization augmentation part -0.5167999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0480 0.0764 0.0197 free energy = -0.215127522206E+02 energy without entropy= -0.209703787753E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 4) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1979456E-01 (-0.9554120E-02) number of electron 63.9999953 magnetization augmentation part -0.6334786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0769 0.1875 0.0249 0.0182 free energy = -0.215325467834E+02 energy without entropy= -0.209760294480E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1159643E-01 (-0.7961876E-02) number of electron 63.9999954 magnetization augmentation part -0.5978756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0846 0.2591 0.0393 0.0179 0.0221 free energy = -0.215209503517E+02 energy without entropy= -0.209654167905E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2263085E-02 (-0.4760957E-02) number of electron 63.9999953 magnetization augmentation part -0.4778338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1228 0.4540 0.0934 0.0284 0.0208 0.0177 free energy = -0.215232134364E+02 energy without entropy= -0.209984518533E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2228156E-02 (-0.4396555E-02) number of electron 63.9999959 magnetization augmentation part -0.5775989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1214 0.5274 0.1077 0.0323 0.0234 0.0177 0.0196 free energy = -0.215254415921E+02 energy without entropy= -0.209593953500E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 8) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.6771800E-02 (-0.4213216E-02) number of electron 63.9999952 magnetization augmentation part -0.5610990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1352 0.6228 0.1566 0.0793 0.0296 0.0217 0.0175 0.0190 free energy = -0.215186697918E+02 energy without entropy= -0.209693259569E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7047096E-03 (-0.1229610E-02) number of electron 63.9999954 magnetization augmentation part -0.5499032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1508 0.5109 0.4008 0.1283 0.0790 0.0295 0.0217 0.0176 0.0189 free energy = -0.215179650822E+02 energy without entropy= -0.209689929716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6472877E-03 (-0.3744137E-03) number of electron 63.9999954 magnetization augmentation part -0.5522165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2084 0.7285 0.7285 0.1463 0.1065 0.0779 0.0295 0.0217 0.0176 0.0189 free energy = -0.215186123699E+02 energy without entropy= -0.209701030902E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2926091E-03 (-0.3178917E-03) number of electron 63.9999954 magnetization augmentation part -0.5526182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2682 1.0675 1.0675 0.1774 0.1262 0.0816 0.0743 0.0295 0.0217 0.0176 0.0189 free energy = -0.215189049790E+02 energy without entropy= -0.209687334553E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 12) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.4925685E-03 (-0.2144522E-03) number of electron 63.9999954 magnetization augmentation part -0.5512512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2930 1.3372 1.1327 0.2306 0.1612 0.1212 0.0801 0.0721 0.0295 0.0217 0.0176 0.0189 free energy = -0.215184124106E+02 energy without entropy= -0.209687294297E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2471410E-04 (-0.1113022E-03) number of electron 63.9999954 magnetization augmentation part -0.5508520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3142 1.7684 1.0012 0.3633 0.1731 0.1233 0.1031 0.0793 0.0716 0.0295 0.0217 0.0176 0.0189 free energy = -0.215184371247E+02 energy without entropy= -0.209704556270E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2760519E-04 (-0.7740322E-04) number of electron 63.9999954 magnetization augmentation part -0.5549719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3224 2.0216 0.9494 0.4670 0.1813 0.1355 0.1202 0.0295 0.0217 0.0176 0.0189 0.0827 0.0760 0.0702 free energy = -0.215184647299E+02 energy without entropy= -0.209672227899E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5528743E-04 (-0.4276234E-04) number of electron 63.9999954 magnetization augmentation part -0.5530074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3244 2.1059 0.9220 0.5464 0.2422 0.1646 0.1336 0.1121 0.0295 0.0176 0.0189 0.0217 0.0822 0.0752 0.0691 free energy = -0.215184094424E+02 energy without entropy= -0.209685587973E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 16) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.8323123E-05 (-0.2156367E-04) number of electron 63.9999954 magnetization augmentation part -0.5541323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3323 2.1802 0.8232 0.7398 0.3694 0.1644 0.1644 0.0295 0.0217 0.0176 0.0189 0.1202 0.1103 0.0816 0.0746 0.0690 free energy = -0.215184177656E+02 energy without entropy= -0.209679934949E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 17) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) : 0.1449985E-04 (-0.1197020E-04) number of electron 63.9999954 magnetization augmentation part -0.5528427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3457 2.2547 0.8730 0.8730 0.4558 0.2212 0.1771 0.0295 0.0217 0.0176 0.0189 0.1348 0.1246 0.1029 0.0820 0.0748 0.0691 free energy = -0.215184032657E+02 energy without entropy= -0.209686196610E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 18) --------------------------------------- eigenvalue-minimisations : 230 total energy-change (2. order) :-0.5239548E-05 (-0.3869115E-05) number of electron 63.9999954 magnetization augmentation part -0.5528427 magnetization free energy = -0.215184085052E+02 energy without entropy= -0.209687865001E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8093 2 -74.0168 3 -73.9799 4 -96.2103 5 -95.7098 6 -96.1362 7 -96.0918 8 -96.3613 9 -95.6572 10 -78.8858 11 -40.7743 12 -40.5102 13 -41.0877 14 -40.5906 15 -40.2622 16 -40.4386 17 -40.5654 18 -40.7103 19 -40.7627 20 -40.5797 21 -40.6638 22 -40.6228 23 -40.6735 24 -40.6590 25 -40.4809 26 -40.2433 27 -40.6614 28 -40.3986 29 -40.1174 E-fermi : -4.7848 XC(G=0): -3.4131 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6370 2.00000 2 -16.2705 2.00000 3 -16.2620 2.00000 4 -16.2177 2.00000 5 -12.5990 2.00000 6 -12.3555 2.00000 7 -11.7330 2.00000 8 -11.7185 2.00000 9 -11.6669 2.00000 10 -11.5918 2.00000 11 -7.2519 2.00000 12 -7.0043 2.00000 13 -5.3103 2.00129 14 -5.2651 2.00355 15 -5.2214 2.00846 16 -5.1005 2.04812 17 -5.0967 2.04985 18 -5.0775 2.05845 19 -5.0321 2.07087 20 -5.0063 2.06601 21 -4.9664 2.02553 22 -4.9430 1.97544 23 -4.9241 1.91753 24 -4.8989 1.81291 25 -4.8856 1.74473 26 -4.8699 1.65306 27 -4.8497 1.51856 28 -4.8371 1.42672 29 -4.8179 1.27609 30 -4.8095 1.20775 31 -4.8038 1.16059 32 -4.7943 1.08041 33 -4.7744 0.91277 34 -4.7617 0.80647 35 -4.7577 0.77317 36 -4.7419 0.64628 37 -4.7227 0.50188 38 -4.6964 0.32674 39 -4.6907 0.29319 40 -4.6709 0.18827 41 -4.6697 0.18266 42 -4.6591 0.13542 43 -4.6435 0.07579 44 -4.6304 0.03504 45 -4.6210 0.01049 46 -4.6018 -0.02774 47 -4.5879 -0.04687 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6368 2.00000 2 -16.2705 2.00000 3 -16.2619 2.00000 4 -16.2177 2.00000 5 -12.5990 2.00000 6 -12.3554 2.00000 7 -11.7330 2.00000 8 -11.7185 2.00000 9 -11.6669 2.00000 10 -11.5919 2.00000 11 -7.2518 2.00000 12 -7.0043 2.00000 13 -5.3445 2.00055 14 -5.2696 2.00323 15 -5.1541 2.02541 16 -5.1355 2.03254 17 -5.1223 2.03818 18 -5.0434 2.06961 19 -5.0338 2.07079 20 -4.9793 2.04411 21 -4.9555 2.00517 22 -4.9350 1.95299 23 -4.9257 1.92296 24 -4.9124 1.87271 25 -4.8796 1.71116 26 -4.8708 1.65853 27 -4.8472 1.50101 28 -4.8369 1.42521 29 -4.8225 1.31323 30 -4.8102 1.21317 31 -4.8029 1.15255 32 -4.7890 1.03551 33 -4.7713 0.88663 34 -4.7552 0.75299 35 -4.7509 0.71758 36 -4.7427 0.65264 37 -4.7290 0.54753 38 -4.7234 0.50678 39 -4.7098 0.41252 40 -4.6974 0.33319 41 -4.6690 0.17965 42 -4.6607 0.14213 43 -4.6308 0.03616 44 -4.6227 0.01476 45 -4.6186 0.00489 46 -4.6033 -0.02529 47 -4.5825 -0.05248 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6368 2.00000 2 -16.2705 2.00000 3 -16.2619 2.00000 4 -16.2177 2.00000 5 -12.5990 2.00000 6 -12.3555 2.00000 7 -11.7329 2.00000 8 -11.7186 2.00000 9 -11.6669 2.00000 10 -11.5918 2.00000 11 -7.2519 2.00000 12 -7.0043 2.00000 13 -5.3121 2.00123 14 -5.2530 2.00457 15 -5.2042 2.01153 16 -5.1645 2.02188 17 -5.0903 2.05278 18 -5.0701 2.06151 19 -5.0342 2.07076 20 -4.9861 2.05166 21 -4.9725 2.03505 22 -4.9384 1.96281 23 -4.9164 1.88878 24 -4.8933 1.78540 25 -4.8762 1.69156 26 -4.8676 1.63901 27 -4.8635 1.61234 28 -4.8342 1.40478 29 -4.8199 1.29238 30 -4.8076 1.19184 31 -4.8002 1.13046 32 -4.7834 0.98838 33 -4.7692 0.86870 34 -4.7587 0.78184 35 -4.7489 0.70196 36 -4.7321 0.57096 37 -4.7231 0.50455 38 -4.7186 0.47266 39 -4.7089 0.40627 40 -4.6770 0.21843 41 -4.6690 0.17928 42 -4.6501 0.09951 43 -4.6394 0.06216 44 -4.6218 0.01244 45 -4.6171 0.00162 46 -4.6116 -0.01012 47 -4.5877 -0.04709 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6367 2.00000 2 -16.2705 2.00000 3 -16.2619 2.00000 4 -16.2177 2.00000 5 -12.5990 2.00000 6 -12.3554 2.00000 7 -11.7329 2.00000 8 -11.7185 2.00000 9 -11.6669 2.00000 10 -11.5919 2.00000 11 -7.2518 2.00000 12 -7.0042 2.00000 13 -5.3322 2.00075 14 -5.2749 2.00288 15 -5.2051 2.01136 16 -5.1255 2.03678 17 -5.0701 2.06152 18 -5.0499 2.06820 19 -5.0407 2.07005 20 -4.9890 2.05439 21 -4.9638 2.02103 22 -4.9300 1.93740 23 -4.9215 1.90828 24 -4.8973 1.80531 25 -4.8740 1.67855 26 -4.8624 1.60529 27 -4.8521 1.53556 28 -4.8336 1.40013 29 -4.8232 1.31893 30 -4.8070 1.18664 31 -4.8043 1.16441 32 -4.7887 1.03318 33 -4.7779 0.94197 34 -4.7653 0.83657 35 -4.7550 0.75093 36 -4.7434 0.65814 37 -4.7270 0.53321 38 -4.7162 0.45617 39 -4.7050 0.38069 40 -4.6959 0.32424 41 -4.6826 0.24781 42 -4.6583 0.13204 43 -4.6449 0.08091 44 -4.6349 0.04827 45 -4.6255 0.02188 46 -4.5879 -0.04684 47 -4.5626 -0.06625 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.183 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.183 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466 total augmentation occupancy for first ion, spin component: 1 2.693 -0.320 -0.012 -0.007 0.017 0.001 0.001 -0.003 -0.320 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.000 -0.012 0.011 1.017 0.028 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.028 1.000 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -244.66024 -172.14452 -342.63281 -37.96370 -12.38159 0.53270 Hartree 321.68230 405.50537 263.69045 -27.62731 -12.18299 10.57317 E(xc) -193.31972 -193.23561 -193.37920 0.00918 -0.07129 -0.04149 Local -712.27757 -866.86059 -542.14524 69.15127 24.67677 -2.94181 n-local 173.77318 167.83998 163.50281 -1.28406 0.38791 -3.71005 augment -34.93709 -33.59377 -32.33133 0.26441 -0.03758 0.97228 Kinetic 667.41479 668.80146 663.77342 -2.88681 0.94620 -4.51651 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8550756 -18.2183908 -14.0526122 -0.3370225 1.3374396 0.8682846 in kB -12.5022315 -13.5134689 -10.4235077 -0.2499861 0.9920442 0.6440490 external PRESSURE = -12.1464027 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.110E+02 -.167E+01 -.408E+01 -.111E+02 0.194E+01 0.411E+01 0.506E-01 -.323E+00 0.242E-01 -.164E-02 0.568E-03 -.108E-01 0.107E+02 -.113E+01 -.421E+01 -.109E+02 0.135E+01 0.398E+01 0.204E+00 -.225E+00 0.323E+00 0.602E-02 0.192E-02 -.434E-02 -.301E+02 -.808E+01 -.787E+00 0.301E+02 0.839E+01 0.636E+00 -.357E-02 -.301E+00 0.193E+00 -.114E-01 -.257E-02 -.129E-01 0.793E-01 0.505E+01 -.594E+00 -.233E+00 -.488E+01 0.974E+00 0.117E+00 -.165E+00 -.491E+00 -.109E-02 -.672E-03 0.816E-02 0.348E+01 0.166E+02 -.426E+01 -.632E+01 -.185E+02 0.569E+01 0.279E+01 0.185E+01 -.145E+01 0.266E-02 -.306E-02 -.838E-02 -.667E+01 -.193E+01 -.486E+01 0.679E+01 0.191E+01 0.465E+01 -.605E-01 0.349E-01 0.263E+00 -.658E-04 -.445E-02 0.608E-02 -.756E+01 0.403E+01 -.105E+00 0.773E+01 -.432E+01 0.547E+00 -.195E+00 0.366E+00 -.602E+00 -.999E-03 -.264E-02 0.144E-01 0.420E+01 0.299E+01 0.907E+00 -.422E+01 -.282E+01 -.910E+00 0.583E-01 -.232E+00 0.187E-01 0.243E-02 0.711E-02 -.124E-01 0.310E+02 -.155E+02 0.360E+01 -.337E+02 0.170E+02 -.259E+01 0.270E+01 -.153E+01 -.953E+00 0.416E-02 0.473E-02 -.439E-02 0.133E+01 0.814E+01 0.504E+01 -.916E+00 -.790E+01 -.487E+01 -.463E+00 -.237E+00 -.151E+00 0.877E-02 0.653E-02 -.460E-02 -.842E+01 0.550E+01 0.830E+01 0.108E+02 -.738E+01 -.899E+01 -.230E+01 0.187E+01 0.669E+00 0.177E-02 0.114E-02 -.459E-03 -.287E+01 -.107E+01 0.145E+01 0.284E+01 0.107E+01 -.144E+01 -.138E-01 0.197E-01 -.176E-01 -.240E-02 0.761E-03 0.254E-02 -.195E+02 -.352E+01 0.546E+01 0.221E+02 0.469E+01 -.625E+01 -.257E+01 -.116E+01 0.780E+00 -.164E-02 -.206E-02 -.119E-02 0.195E+01 0.545E-01 -.983E+00 -.189E+01 -.125E+00 0.106E+01 -.127E-01 0.111E-01 -.119E-01 0.110E-02 0.366E-02 0.460E-02 -.165E+01 -.176E+01 0.108E+01 0.160E+01 0.185E+01 -.114E+01 0.129E-01 0.449E-01 0.584E-01 0.730E-03 0.179E-02 0.207E-02 -.517E+01 -.434E+01 0.147E+01 0.516E+01 0.427E+01 -.146E+01 -.268E-01 0.102E+00 -.150E-01 -.931E-03 0.148E-02 -.117E-02 -.260E+01 -.143E+01 -.299E+01 0.261E+01 0.139E+01 0.299E+01 0.107E-02 -.452E-02 0.426E-01 -.100E-02 -.104E-03 -.128E-02 0.215E+01 -.596E+00 -.221E+01 -.214E+01 0.540E+00 0.219E+01 -.166E-01 0.253E-01 -.721E-02 0.110E-02 0.173E-02 0.179E-02 0.634E+01 0.580E+00 0.274E+00 -.629E+01 -.621E+00 -.256E+00 -.112E-01 0.174E-01 -.184E-01 0.898E-04 -.147E-02 -.370E-02 0.287E+01 -.201E+00 -.190E+01 -.292E+01 0.232E+00 0.184E+01 -.217E-01 -.288E-01 0.581E-02 -.239E-03 -.142E-02 -.327E-03 -.861E+00 -.715E+00 0.736E+00 0.836E+00 0.743E+00 -.735E+00 -.828E-02 -.293E-01 0.353E-02 0.138E-02 -.231E-02 -.353E-02 0.190E+01 -.651E+00 0.132E+01 -.189E+01 0.559E+00 -.130E+01 0.463E-02 -.264E-02 -.568E-02 0.119E-03 -.229E-02 -.368E-03 0.158E+01 -.158E+01 -.324E+01 -.162E+01 0.155E+01 0.316E+01 0.292E-01 0.398E-01 0.662E-02 0.431E-03 -.713E-06 0.101E-02 0.326E+01 0.641E+00 -.234E+01 -.318E+01 -.619E+00 0.222E+01 -.284E-01 -.391E-01 0.495E-02 0.170E-02 -.392E-02 0.376E-02 0.534E+01 0.427E+00 0.806E+00 -.526E+01 -.465E+00 -.736E+00 0.141E-01 0.353E-01 -.535E-01 0.275E-02 0.192E-02 -.292E-02 -.130E+01 0.842E+00 -.620E+00 0.139E+01 -.854E+00 0.702E+00 0.608E-02 0.912E-01 0.113E-01 -.768E-03 0.178E-02 -.212E-02 -.179E+01 -.139E+01 -.266E+01 0.175E+01 0.146E+01 0.262E+01 -.167E-01 -.419E-01 0.324E-01 -.332E-02 -.150E-02 -.306E-03 0.501E+01 -.944E+00 0.384E+01 -.497E+01 0.999E+00 -.382E+01 0.187E-01 -.386E-01 0.292E-01 0.400E-03 0.337E-02 -.182E-03 -.390E+01 0.152E+01 0.289E+01 0.394E+01 -.152E+01 -.287E+01 -.315E-01 -.347E-01 0.389E-02 0.194E-02 -.942E-03 0.218E-03 ----------------------------------------------------------------------------------------------- -.229E+00 -.135E+00 0.135E+01 -.124E-13 0.104E-13 0.755E-14 0.222E+00 0.123E+00 -.131E+01 0.121E-01 0.907E-02 -.308E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37388 12.28887 6.14762 -0.024755 -0.051582 0.037051 14.52749 7.10325 9.90516 0.016776 -0.002667 0.086897 6.59109 5.38083 5.22259 -0.049900 -0.001266 0.028026 1.82561 3.42772 11.29446 -0.037881 0.004184 -0.102779 4.26066 1.08603 5.26709 -0.048396 -0.004753 -0.029480 7.77290 2.89295 10.65434 0.057674 0.008589 0.051880 4.66766 -0.71219 11.54720 -0.027762 0.073031 -0.145778 10.19955 0.01073 6.66452 0.039387 -0.058752 0.002781 0.04201 8.50064 3.83439 -0.001510 0.000866 0.047823 2.73899 5.43798 4.33052 -0.045235 0.005040 0.022571 1.20556 7.56250 3.47060 0.042922 -0.005354 -0.013136 7.96286 7.90827 1.74053 -0.043132 0.024664 -0.005935 5.62192 1.68513 4.86045 -0.038961 0.012891 -0.005073 12.02625 12.27698 11.75051 0.055411 -0.055386 0.072682 1.70354 8.66367 0.34255 -0.036335 0.131763 0.001367 4.52752 8.75598 4.03703 -0.043914 0.028099 -0.006343 3.71545 7.24869 8.42783 0.010737 -0.038684 0.039254 10.46615 8.86197 10.50696 -0.008233 -0.028626 -0.021476 14.33180 4.23688 5.34887 0.037408 -0.025448 -0.005064 13.05686 2.82648 8.51387 -0.074744 0.001281 -0.059661 10.49895 4.98195 6.13667 -0.031701 -0.002960 0.001213 11.92311 3.02586 2.45570 0.005270 -0.096378 0.011936 -0.10642 10.95910 9.72361 -0.009628 0.008767 -0.068770 11.40965 5.17462 10.62782 0.056488 -0.020471 -0.104834 12.55433 8.17436 6.90583 0.094075 -0.000852 0.013182 7.07372 9.95174 8.39477 0.099141 0.081536 0.091189 7.66564 6.82448 8.91581 -0.062044 0.023129 -0.004947 12.77481 -0.76651 3.14203 0.056828 0.020231 0.040311 8.06787 1.71992 3.10761 0.012013 -0.030892 0.025114 ----------------------------------------------------------------------------------- total drift: 0.004919 -0.002711 0.004210 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.5184085052 eV energy without entropy= -20.9687865001 energy(sigma->0) = -21.33520117 d Force =-0.3832080E-01[-0.367E-01,-0.399E-01] d Energy =-0.3832345E-01 0.265E-05 d Force = 0.8222375E+00[ 0.811E+00, 0.833E+00] d Ewald = 0.8222160E+00 0.215E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.986E-02 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 170.8032 eigenvalue spectrum of G is941.0791318.2296105.9138105.9138 2.9209 5.2381 11.4487 23.2426 23.2426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2303738E-01 (-0.2158553E+00) number of electron 63.9999958 magnetization augmentation part -0.5528547 magnetization free energy = -0.214953658883E+02 energy without entropy= -0.209428978544E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.3997350E-01 (-0.1424789E-01) number of electron 63.9999960 magnetization augmentation part -0.5566545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0233 0.0233 free energy = -0.215353393868E+02 energy without entropy= -0.210001126539E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.4043357E-01 (-0.1249609E-01) number of electron 63.9999959 magnetization augmentation part -0.5444095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0614 0.1031 0.0196 free energy = -0.214949058160E+02 energy without entropy= -0.209469356181E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 4) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1212007E-01 (-0.4101697E-02) number of electron 63.9999954 magnetization augmentation part -0.5563492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0857 0.2159 0.0234 0.0178 free energy = -0.215070258827E+02 energy without entropy= -0.209713793124E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 5) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.8802738E-02 (-0.2998811E-02) number of electron 63.9999958 magnetization augmentation part -0.5781065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1109 0.3392 0.0652 0.0218 0.0174 free energy = -0.214982231447E+02 energy without entropy= -0.209394813384E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 6) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4625877E-02 (-0.1848434E-02) number of electron 63.9999959 magnetization augmentation part -0.4921556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1320 0.4941 0.0966 0.0173 0.0217 0.0302 free energy = -0.215028490215E+02 energy without entropy= -0.209657741340E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3237538E-02 (-0.1398080E-02) number of electron 63.9999957 magnetization augmentation part -0.5540895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1337 0.5653 0.1130 0.0579 0.0173 0.0216 0.0271 free energy = -0.214996114831E+02 energy without entropy= -0.209479126185E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 8) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.2750546E-02 (-0.1613524E-02) number of electron 63.9999959 magnetization augmentation part -0.5956155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1382 0.6497 0.1534 0.0788 0.0287 0.0215 0.0173 0.0182 free energy = -0.215023620286E+02 energy without entropy= -0.209371186374E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4508092E-02 (-0.1136990E-02) number of electron 63.9999958 magnetization augmentation part -0.5513201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1408 0.6238 0.2085 0.1310 0.0777 0.0284 0.0216 0.0173 0.0180 free energy = -0.214978539368E+02 energy without entropy= -0.209465603249E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 10) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.1413147E-02 (-0.1343639E-03) number of electron 63.9999958 magnetization augmentation part -0.5515967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1660 0.5390 0.5390 0.1513 0.1035 0.0758 0.0285 0.0216 0.0173 0.0181 free energy = -0.214992670839E+02 energy without entropy= -0.209489188086E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5505699E-04 (-0.9034386E-04) number of electron 63.9999958 magnetization augmentation part -0.5533716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2288 0.8634 0.8634 0.1715 0.1400 0.0895 0.0752 0.0285 0.0216 0.0173 0.0181 free energy = -0.214993221409E+02 energy without entropy= -0.209469742661E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3404632E-04 (-0.5340438E-04) number of electron 63.9999958 magnetization augmentation part -0.5506496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2856 1.2030 1.2030 0.2229 0.1576 0.1110 0.0849 0.0743 0.0285 0.0216 0.0173 0.0181 free energy = -0.214992880946E+02 energy without entropy= -0.209490744669E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3484045E-04 (-0.3088681E-04) number of electron 63.9999958 magnetization augmentation part -0.5526823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3101 1.7771 1.0154 0.2562 0.1871 0.1407 0.1016 0.0838 0.0743 0.0285 0.0216 0.0173 0.0181 free energy = -0.214992532541E+02 energy without entropy= -0.209473425621E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 14) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) : 0.3585514E-05 (-0.1339105E-04) number of electron 63.9999958 magnetization augmentation part -0.5528040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3127 1.9003 0.9907 0.2751 0.2751 0.1494 0.1308 0.1000 0.0834 0.0743 0.0285 0.0216 0.0173 0.0181 free energy = -0.214992496686E+02 energy without entropy= -0.209477929398E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 15) --------------------------------------- eigenvalue-minimisations : 266 total energy-change (2. order) :-0.1506682E-04 (-0.7396388E-05) number of electron 63.9999958 magnetization augmentation part -0.5533505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3212 2.0419 0.9528 0.4675 0.3010 0.1616 0.1422 0.0285 0.0216 0.0173 0.0181 0.1052 0.0743 0.0851 0.0801 free energy = -0.214992647354E+02 energy without entropy= -0.209470436755E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 16) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4438644E-05 (-0.1192312E-04) number of electron 63.9999958 magnetization augmentation part -0.5525790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3361 2.2216 0.8186 0.8186 0.3053 0.1778 0.1546 0.1302 0.0285 0.0216 0.0173 0.0181 0.1007 0.0829 0.0743 0.0709 free energy = -0.214992691741E+02 energy without entropy= -0.209475804185E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 17) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) : 0.1081721E-04 (-0.5527059E-05) number of electron 63.9999958 magnetization augmentation part -0.5528286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3433 2.3248 0.8714 0.8714 0.3269 0.2270 0.1914 0.1444 0.1229 0.0285 0.0216 0.0173 0.0181 0.1000 0.0829 0.0742 0.0698 free energy = -0.214992583569E+02 energy without entropy= -0.209475980860E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 18) --------------------------------------- eigenvalue-minimisations : 223 total energy-change (2. order) : 0.3067744E-06 (-0.1340659E-05) number of electron 63.9999958 magnetization augmentation part -0.5528286 magnetization free energy = -0.214992580501E+02 energy without entropy= -0.209476897635E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8084 2 -74.0169 3 -73.9793 4 -96.2103 5 -95.7099 6 -96.1334 7 -96.0906 8 -96.3598 9 -95.6582 10 -78.8853 11 -40.7797 12 -40.5110 13 -41.0829 14 -40.5891 15 -40.2611 16 -40.4375 17 -40.5666 18 -40.7085 19 -40.7610 20 -40.5810 21 -40.6641 22 -40.6239 23 -40.6735 24 -40.6582 25 -40.4848 26 -40.2521 27 -40.6665 28 -40.3948 29 -40.1194 E-fermi : -4.7849 XC(G=0): -3.4134 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6366 2.00000 2 -16.2706 2.00000 3 -16.2618 2.00000 4 -16.2176 2.00000 5 -12.5958 2.00000 6 -12.3604 2.00000 7 -11.7328 2.00000 8 -11.7189 2.00000 9 -11.6664 2.00000 10 -11.5904 2.00000 11 -7.2509 2.00000 12 -7.0067 2.00000 13 -5.3117 2.00125 14 -5.2657 2.00351 15 -5.2209 2.00856 16 -5.0994 2.04867 17 -5.0957 2.05035 18 -5.0759 2.05921 19 -5.0319 2.07088 20 -5.0040 2.06485 21 -4.9660 2.02478 22 -4.9427 1.97435 23 -4.9238 1.91598 24 -4.8978 1.80692 25 -4.8854 1.74333 26 -4.8693 1.64876 27 -4.8507 1.52480 28 -4.8374 1.42785 29 -4.8178 1.27423 30 -4.8103 1.21371 31 -4.8035 1.15660 32 -4.7949 1.08438 33 -4.7747 0.91433 34 -4.7617 0.80577 35 -4.7581 0.77593 36 -4.7429 0.65319 37 -4.7226 0.50021 38 -4.6969 0.32963 39 -4.6916 0.29788 40 -4.6716 0.19145 41 -4.6690 0.17888 42 -4.6596 0.13684 43 -4.6434 0.07527 44 -4.6308 0.03594 45 -4.6213 0.01104 46 -4.6016 -0.02830 47 -4.5882 -0.04662 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6364 2.00000 2 -16.2706 2.00000 3 -16.2618 2.00000 4 -16.2176 2.00000 5 -12.5958 2.00000 6 -12.3603 2.00000 7 -11.7328 2.00000 8 -11.7189 2.00000 9 -11.6664 2.00000 10 -11.5905 2.00000 11 -7.2508 2.00000 12 -7.0066 2.00000 13 -5.3449 2.00055 14 -5.2711 2.00313 15 -5.1536 2.02562 16 -5.1364 2.03221 17 -5.1197 2.03936 18 -5.0420 2.06987 19 -5.0328 2.07085 20 -4.9793 2.04396 21 -4.9537 2.00093 22 -4.9331 1.94699 23 -4.9261 1.92394 24 -4.9115 1.86879 25 -4.8800 1.71262 26 -4.8709 1.65867 27 -4.8480 1.50581 28 -4.8372 1.42673 29 -4.8222 1.31020 30 -4.8097 1.20800 31 -4.8030 1.15242 32 -4.7892 1.03700 33 -4.7714 0.88600 34 -4.7552 0.75215 35 -4.7513 0.72069 36 -4.7428 0.65275 37 -4.7294 0.54987 38 -4.7242 0.51160 39 -4.7096 0.41045 40 -4.6978 0.33520 41 -4.6691 0.17958 42 -4.6612 0.14384 43 -4.6307 0.03565 44 -4.6223 0.01353 45 -4.6184 0.00432 46 -4.6041 -0.02404 47 -4.5831 -0.05199 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6364 2.00000 2 -16.2706 2.00000 3 -16.2618 2.00000 4 -16.2176 2.00000 5 -12.5958 2.00000 6 -12.3603 2.00000 7 -11.7328 2.00000 8 -11.7190 2.00000 9 -11.6664 2.00000 10 -11.5904 2.00000 11 -7.2509 2.00000 12 -7.0066 2.00000 13 -5.3134 2.00120 14 -5.2535 2.00453 15 -5.2025 2.01190 16 -5.1643 2.02198 17 -5.0908 2.05261 18 -5.0686 2.06212 19 -5.0321 2.07088 20 -4.9862 2.05165 21 -4.9718 2.03395 22 -4.9385 1.96277 23 -4.9143 1.88009 24 -4.8923 1.77954 25 -4.8772 1.69657 26 -4.8679 1.63999 27 -4.8635 1.61157 28 -4.8343 1.40456 29 -4.8198 1.29063 30 -4.8085 1.19861 31 -4.8001 1.12853 32 -4.7830 0.98422 33 -4.7694 0.86937 34 -4.7594 0.78652 35 -4.7495 0.70562 36 -4.7327 0.57446 37 -4.7227 0.50078 38 -4.7180 0.46786 39 -4.7090 0.40657 40 -4.6779 0.22255 41 -4.6698 0.18269 42 -4.6507 0.10150 43 -4.6384 0.05880 44 -4.6219 0.01243 45 -4.6176 0.00251 46 -4.6119 -0.00955 47 -4.5882 -0.04657 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6363 2.00000 2 -16.2706 2.00000 3 -16.2617 2.00000 4 -16.2175 2.00000 5 -12.5958 2.00000 6 -12.3603 2.00000 7 -11.7328 2.00000 8 -11.7189 2.00000 9 -11.6664 2.00000 10 -11.5905 2.00000 11 -7.2508 2.00000 12 -7.0065 2.00000 13 -5.3334 2.00073 14 -5.2741 2.00293 15 -5.2052 2.01135 16 -5.1262 2.03652 17 -5.0679 2.06241 18 -5.0488 2.06849 19 -5.0403 2.07013 20 -4.9888 2.05407 21 -4.9636 2.02056 22 -4.9297 1.93603 23 -4.9199 1.90187 24 -4.8974 1.80532 25 -4.8737 1.67564 26 -4.8624 1.60441 27 -4.8516 1.53171 28 -4.8336 1.39908 29 -4.8228 1.31502 30 -4.8072 1.18795 31 -4.8049 1.16899 32 -4.7885 1.03062 33 -4.7779 0.94149 34 -4.7655 0.83670 35 -4.7550 0.75053 36 -4.7432 0.65586 37 -4.7271 0.53308 38 -4.7171 0.46141 39 -4.7052 0.38135 40 -4.6962 0.32541 41 -4.6824 0.24659 42 -4.6584 0.13192 43 -4.6448 0.07997 44 -4.6349 0.04789 45 -4.6257 0.02204 46 -4.5871 -0.04786 47 -4.5648 -0.06529 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466 total augmentation occupancy for first ion, spin component: 1 2.694 -0.321 -0.012 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.001 -0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.028 1.000 -0.010 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.010 1.027 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -244.66446 -172.48561 -342.60527 -37.85429 -12.43478 0.32392 Hartree 321.78920 405.24692 263.62769 -27.47753 -12.21921 10.42455 E(xc) -193.32146 -193.23705 -193.38159 0.01059 -0.07058 -0.04086 Local -712.35317 -866.19281 -542.18770 68.83905 24.78834 -2.49909 n-local 173.74136 167.84392 163.52691 -1.29500 0.38625 -3.74804 augment -34.92507 -33.59002 -32.33220 0.26473 -0.03589 0.98318 Kinetic 667.47280 668.76304 663.86928 -2.84446 0.91197 -4.58715 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7915065 -18.1823216 -14.0135829 -0.3569166 1.3261122 0.8565135 in kB -12.4550792 -13.4867145 -10.3945578 -0.2647424 0.9836421 0.6353178 external PRESSURE = -12.1121172 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.160E+01 -.411E+01 -.112E+02 0.187E+01 0.413E+01 0.618E-01 -.318E+00 0.115E-01 -.308E-02 -.317E-02 -.157E-02 0.107E+02 -.113E+01 -.424E+01 -.108E+02 0.134E+01 0.403E+01 0.194E+00 -.207E+00 0.303E+00 -.433E-02 0.855E-02 -.701E-02 -.300E+02 -.815E+01 -.777E+00 0.299E+02 0.846E+01 0.607E+00 0.386E-02 -.308E+00 0.195E+00 0.715E-02 0.110E-02 0.523E-02 0.153E+00 0.505E+01 -.475E+00 -.308E+00 -.488E+01 0.859E+00 0.118E+00 -.166E+00 -.485E+00 0.242E-03 0.172E-03 -.437E-03 0.347E+01 0.166E+02 -.441E+01 -.631E+01 -.184E+02 0.587E+01 0.279E+01 0.185E+01 -.149E+01 0.443E-02 -.700E-02 0.209E-02 -.675E+01 -.198E+01 -.484E+01 0.688E+01 0.199E+01 0.463E+01 -.853E-01 -.210E-01 0.279E+00 -.129E-02 -.286E-02 -.576E-02 -.750E+01 0.405E+01 -.347E-01 0.767E+01 -.435E+01 0.481E+00 -.194E+00 0.388E+00 -.589E+00 0.268E-02 -.409E-02 0.132E-02 0.404E+01 0.304E+01 0.905E+00 -.405E+01 -.288E+01 -.899E+00 0.585E-01 -.213E+00 -.138E-01 -.261E-02 0.534E-03 -.172E-03 0.310E+02 -.156E+02 0.358E+01 -.337E+02 0.171E+02 -.259E+01 0.268E+01 -.154E+01 -.944E+00 -.223E-02 0.511E-02 0.125E-02 0.133E+01 0.801E+01 0.500E+01 -.917E+00 -.777E+01 -.482E+01 -.458E+00 -.244E+00 -.156E+00 0.491E-03 0.728E-02 0.199E-02 -.839E+01 0.557E+01 0.826E+01 0.107E+02 -.747E+01 -.894E+01 -.230E+01 0.188E+01 0.668E+00 -.141E-02 0.340E-02 0.883E-04 -.288E+01 -.106E+01 0.146E+01 0.285E+01 0.107E+01 -.145E+01 -.139E-01 0.200E-01 -.178E-01 -.832E-03 0.124E-02 0.211E-03 -.195E+02 -.347E+01 0.554E+01 0.220E+02 0.462E+01 -.634E+01 -.257E+01 -.115E+01 0.792E+00 0.163E-02 -.165E-02 0.882E-03 0.192E+01 0.604E-01 -.103E+01 -.185E+01 -.130E+00 0.111E+01 -.136E-01 0.107E-01 -.136E-01 0.607E-03 -.133E-02 0.202E-03 -.163E+01 -.174E+01 0.111E+01 0.158E+01 0.183E+01 -.116E+01 0.126E-01 0.452E-01 0.586E-01 -.428E-03 0.131E-02 0.117E-03 -.516E+01 -.431E+01 0.145E+01 0.514E+01 0.424E+01 -.145E+01 -.269E-01 0.103E+00 -.153E-01 0.170E-03 0.205E-02 0.126E-03 -.259E+01 -.142E+01 -.298E+01 0.260E+01 0.138E+01 0.298E+01 0.959E-03 -.393E-02 0.424E-01 0.532E-03 0.886E-03 -.849E-04 0.214E+01 -.558E+00 -.220E+01 -.212E+01 0.512E+00 0.219E+01 -.165E-01 0.264E-01 -.712E-02 -.250E-04 -.194E-03 -.103E-02 0.632E+01 0.579E+00 0.260E+00 -.628E+01 -.622E+00 -.249E+00 -.113E-01 0.176E-01 -.184E-01 -.115E-02 0.185E-03 0.117E-02 0.285E+01 -.164E+00 -.189E+01 -.291E+01 0.200E+00 0.183E+01 -.214E-01 -.277E-01 0.642E-02 -.964E-03 -.239E-03 -.207E-02 -.862E+00 -.723E+00 0.716E+00 0.840E+00 0.751E+00 -.720E+00 -.799E-02 -.291E-01 0.336E-02 0.402E-03 -.162E-03 0.122E-02 0.188E+01 -.638E+00 0.133E+01 -.188E+01 0.548E+00 -.131E+01 0.484E-02 -.246E-02 -.552E-02 0.228E-03 -.865E-03 0.119E-02 0.158E+01 -.160E+01 -.322E+01 -.162E+01 0.156E+01 0.315E+01 0.293E-01 0.392E-01 0.716E-02 -.171E-03 -.108E-02 -.285E-03 0.326E+01 0.614E+00 -.234E+01 -.317E+01 -.603E+00 0.223E+01 -.271E-01 -.396E-01 0.439E-02 -.192E-03 0.105E-02 -.145E-02 0.534E+01 0.388E+00 0.831E+00 -.526E+01 -.431E+00 -.759E+00 0.145E-01 0.343E-01 -.527E-01 0.413E-03 0.500E-03 -.372E-03 -.130E+01 0.797E+00 -.623E+00 0.140E+01 -.827E+00 0.705E+00 0.675E-02 0.882E-01 0.116E-01 0.346E-03 0.140E-02 -.427E-03 -.181E+01 -.134E+01 -.268E+01 0.176E+01 0.143E+01 0.264E+01 -.173E-01 -.386E-01 0.314E-01 0.365E-04 0.150E-05 -.359E-03 0.498E+01 -.923E+00 0.384E+01 -.495E+01 0.984E+00 -.382E+01 0.182E-01 -.380E-01 0.306E-01 0.726E-03 -.119E-02 0.463E-03 -.392E+01 0.153E+01 0.292E+01 0.397E+01 -.153E+01 -.290E+01 -.314E-01 -.353E-01 0.466E-02 -.260E-03 -.166E-02 0.101E-02 ----------------------------------------------------------------------------------------------- -.206E+00 -.139E+00 0.136E+01 -.160E-13 -.400E-14 0.000E+00 0.205E+00 0.127E+00 -.136E+01 0.112E-02 0.930E-02 -.247E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38105 12.29341 6.14615 -0.020044 -0.049142 0.031961 14.52561 7.10653 9.89524 0.014048 0.004149 0.079869 6.60151 5.37608 5.21747 -0.046154 -0.004607 0.029321 1.82786 3.43061 11.30561 -0.036250 0.003344 -0.102555 4.26435 1.08661 5.27299 -0.037230 0.000646 -0.030461 7.75821 2.87831 10.64907 0.043794 -0.012837 0.059400 4.67093 -0.71824 11.55969 -0.027440 0.079355 -0.141803 10.19372 0.02240 6.66079 0.041247 -0.051615 -0.007875 0.04229 8.50106 3.83332 -0.005519 0.005088 0.048271 2.74333 5.43478 4.32788 -0.044830 0.003069 0.021443 1.20283 7.56016 3.47110 0.051708 -0.013862 -0.016045 7.96678 7.90706 1.74025 -0.043015 0.025295 -0.006122 5.62578 1.68253 4.85859 -0.051504 0.007534 -0.005178 12.01529 12.28033 11.73203 0.051132 -0.059744 0.059454 1.70958 8.65233 0.34305 -0.035966 0.134371 0.004885 4.53024 8.75680 4.03585 -0.044639 0.030702 -0.007608 3.71688 7.25715 8.42288 0.010510 -0.036617 0.039055 10.46677 8.87626 10.51091 -0.006057 -0.019206 -0.018927 14.32904 4.24233 5.35288 0.035284 -0.024843 -0.005718 13.06079 2.82969 8.52589 -0.076711 0.007560 -0.051538 10.50537 4.98342 6.13360 -0.030078 -0.001524 -0.000066 11.92143 3.03333 2.45589 0.005793 -0.093507 0.014401 -0.10430 10.95820 9.72751 -0.011246 0.005120 -0.066221 11.40977 5.16309 10.63150 0.063839 -0.027150 -0.108471 12.54606 8.17137 6.90801 0.096975 -0.007488 0.018609 7.06939 9.93367 8.38703 0.101928 0.059717 0.092929 7.66703 6.82903 8.91413 -0.065943 0.046629 -0.011645 12.76646 -0.76449 3.14810 0.053506 0.021820 0.051008 8.06535 1.72508 3.10949 0.012862 -0.032256 0.029627 ----------------------------------------------------------------------------------- total drift: -0.000065 -0.002661 -0.000812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4992580501 eV energy without entropy= -20.9476897635 energy(sigma->0) = -21.31540195 d Force =-0.1915528E-01[-0.181E-01,-0.202E-01] d Energy =-0.1915046E-01-0.482E-05 d Force = 0.3177777E+00[ 0.312E+00, 0.324E+00] d Ewald = 0.3177795E+00-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.977E-02 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 147.0284 eigenvalue spectrum of G is843.9285188.7911188.7911 22.8612 22.8612 4.8598 20.4920 17.2914 13.3793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.2241196E-02 (-0.4805312E-01) number of electron 63.9999955 magnetization augmentation part -0.5510949 magnetization free energy = -0.214970171609E+02 energy without entropy= -0.209458310504E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.5950756E-02 (-0.2175496E-02) number of electron 63.9999955 magnetization augmentation part -0.6118400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0270 0.0270 free energy = -0.215029679172E+02 energy without entropy= -0.209410947919E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) : 0.6279888E-02 (-0.1706009E-02) number of electron 63.9999955 magnetization augmentation part -0.5518915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0628 0.1044 0.0212 free energy = -0.214966880296E+02 energy without entropy= -0.209472888267E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 4) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2391393E-02 (-0.7233252E-03) number of electron 63.9999956 magnetization augmentation part -0.5314911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1176 0.3053 0.0288 0.0186 free energy = -0.214990794229E+02 energy without entropy= -0.209516663539E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 5) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1179176E-02 (-0.5749721E-03) number of electron 63.9999955 magnetization augmentation part -0.5483415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1172 0.3719 0.0515 0.0270 0.0185 free energy = -0.214979002467E+02 energy without entropy= -0.209478761520E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 6) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.6758213E-03 (-0.4140239E-03) number of electron 63.9999955 magnetization augmentation part -0.5675870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1543 0.5763 0.1282 0.0286 0.0182 0.0200 free energy = -0.214985760681E+02 energy without entropy= -0.209432319571E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 7) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.3589300E-03 (-0.3090644E-03) number of electron 63.9999956 magnetization augmentation part -0.5619680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1386 0.6053 0.1352 0.0288 0.0253 0.0185 0.0185 free energy = -0.214982171380E+02 energy without entropy= -0.209419058793E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 8) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.3240296E-03 (-0.1882971E-03) number of electron 63.9999955 magnetization augmentation part -0.5477688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1413 0.6292 0.1710 0.1037 0.0287 0.0209 0.0185 0.0171 free energy = -0.214978931084E+02 energy without entropy= -0.209484862198E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 9) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.1849699E-04 (-0.5640506E-04) number of electron 63.9999955 magnetization augmentation part -0.5536777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1460 0.5652 0.2890 0.1364 0.0921 0.0286 0.0210 0.0185 0.0171 free energy = -0.214979116054E+02 energy without entropy= -0.209463237479E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 10) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4453400E-04 (-0.2085819E-04) number of electron 63.9999955 magnetization augmentation part -0.5528568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1833 0.6066 0.6066 0.1577 0.1129 0.0809 0.0286 0.0210 0.0185 0.0171 free energy = -0.214979561394E+02 energy without entropy= -0.209465539822E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 11) --------------------------------------- eigenvalue-minimisations : 389 total energy-change (2. order) : 0.1621363E-05 (-0.1400550E-04) number of electron 63.9999955 magnetization augmentation part -0.5525088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2244 0.8337 0.8337 0.1718 0.1461 0.0986 0.0748 0.0286 0.0210 0.0185 0.0171 free energy = -0.214979545180E+02 energy without entropy= -0.209462809316E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 12) --------------------------------------- eigenvalue-minimisations : 202 total energy-change (2. order) : 0.1569760E-04 (-0.6241320E-05) number of electron 63.9999955 magnetization augmentation part -0.5522280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2644 1.0541 1.0541 0.2408 0.1825 0.1261 0.0932 0.0722 0.0286 0.0210 0.0185 0.0171 free energy = -0.214979388204E+02 energy without entropy= -0.209466851613E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 13) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1396171E-05 (-0.3670177E-05) number of electron 63.9999955 magnetization augmentation part -0.5522280 magnetization free energy = -0.214979402166E+02 energy without entropy= -0.209464633757E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8085 2 -74.0165 3 -73.9789 4 -96.2101 5 -95.7097 6 -96.1337 7 -96.0921 8 -96.3609 9 -95.6587 10 -78.8852 11 -40.7811 12 -40.5096 13 -41.0826 14 -40.5905 15 -40.2582 16 -40.4370 17 -40.5659 18 -40.7090 19 -40.7630 20 -40.5811 21 -40.6641 22 -40.6237 23 -40.6725 24 -40.6593 25 -40.4852 26 -40.2509 27 -40.6657 28 -40.3962 29 -40.1214 E-fermi : -4.7849 XC(G=0): -3.4134 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6367 2.00000 2 -16.2704 2.00000 3 -16.2616 2.00000 4 -16.2177 2.00000 5 -12.5955 2.00000 6 -12.3610 2.00000 7 -11.7334 2.00000 8 -11.7188 2.00000 9 -11.6665 2.00000 10 -11.5913 2.00000 11 -7.2507 2.00000 12 -7.0073 2.00000 13 -5.3113 2.00126 14 -5.2656 2.00353 15 -5.2204 2.00864 16 -5.0997 2.04853 17 -5.0954 2.05054 18 -5.0760 2.05918 19 -5.0321 2.07088 20 -5.0048 2.06520 21 -4.9658 2.02438 22 -4.9419 1.97209 23 -4.9243 1.91769 24 -4.8979 1.80709 25 -4.8859 1.74559 26 -4.8693 1.64868 27 -4.8512 1.52818 28 -4.8376 1.42898 29 -4.8178 1.27382 30 -4.8103 1.21263 31 -4.8034 1.15615 32 -4.7949 1.08450 33 -4.7748 0.91473 34 -4.7620 0.80714 35 -4.7581 0.77544 36 -4.7429 0.65266 37 -4.7225 0.49938 38 -4.6968 0.32851 39 -4.6918 0.29861 40 -4.6714 0.19010 41 -4.6688 0.17771 42 -4.6598 0.13759 43 -4.6437 0.07604 44 -4.6311 0.03661 45 -4.6213 0.01086 46 -4.6015 -0.02852 47 -4.5883 -0.04651 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6366 2.00000 2 -16.2704 2.00000 3 -16.2615 2.00000 4 -16.2177 2.00000 5 -12.5955 2.00000 6 -12.3609 2.00000 7 -11.7334 2.00000 8 -11.7188 2.00000 9 -11.6665 2.00000 10 -11.5913 2.00000 11 -7.2507 2.00000 12 -7.0072 2.00000 13 -5.3446 2.00055 14 -5.2707 2.00316 15 -5.1531 2.02580 16 -5.1365 2.03218 17 -5.1198 2.03937 18 -5.0421 2.06986 19 -5.0334 2.07082 20 -4.9790 2.04353 21 -4.9542 2.00197 22 -4.9336 1.94837 23 -4.9263 1.92440 24 -4.9115 1.86844 25 -4.8799 1.71219 26 -4.8710 1.65890 27 -4.8480 1.50556 28 -4.8374 1.42739 29 -4.8230 1.31559 30 -4.8095 1.20619 31 -4.8022 1.14590 32 -4.7891 1.03524 33 -4.7715 0.88654 34 -4.7552 0.75194 35 -4.7510 0.71768 36 -4.7427 0.65133 37 -4.7298 0.55276 38 -4.7237 0.50821 39 -4.7093 0.40811 40 -4.6981 0.33624 41 -4.6694 0.18071 42 -4.6612 0.14370 43 -4.6312 0.03681 44 -4.6223 0.01350 45 -4.6186 0.00461 46 -4.6041 -0.02418 47 -4.5832 -0.05197 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6366 2.00000 2 -16.2704 2.00000 3 -16.2615 2.00000 4 -16.2177 2.00000 5 -12.5955 2.00000 6 -12.3610 2.00000 7 -11.7333 2.00000 8 -11.7188 2.00000 9 -11.6666 2.00000 10 -11.5913 2.00000 11 -7.2507 2.00000 12 -7.0072 2.00000 13 -5.3131 2.00121 14 -5.2535 2.00454 15 -5.2020 2.01201 16 -5.1645 2.02193 17 -5.0903 2.05286 18 -5.0688 2.06208 19 -5.0333 2.07083 20 -4.9864 2.05180 21 -4.9713 2.03309 22 -4.9373 1.95922 23 -4.9147 1.88148 24 -4.8927 1.78140 25 -4.8771 1.69588 26 -4.8681 1.64077 27 -4.8637 1.61314 28 -4.8342 1.40332 29 -4.8201 1.29250 30 -4.8084 1.19703 31 -4.8002 1.12913 32 -4.7830 0.98384 33 -4.7697 0.87149 34 -4.7594 0.78636 35 -4.7496 0.70626 36 -4.7325 0.57259 37 -4.7231 0.50374 38 -4.7186 0.47141 39 -4.7089 0.40526 40 -4.6775 0.22033 41 -4.6695 0.18129 42 -4.6509 0.10189 43 -4.6386 0.05920 44 -4.6221 0.01290 45 -4.6180 0.00338 46 -4.6121 -0.00926 47 -4.5881 -0.04677 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6365 2.00000 2 -16.2704 2.00000 3 -16.2615 2.00000 4 -16.2177 2.00000 5 -12.5955 2.00000 6 -12.3609 2.00000 7 -11.7333 2.00000 8 -11.7188 2.00000 9 -11.6666 2.00000 10 -11.5913 2.00000 11 -7.2507 2.00000 12 -7.0071 2.00000 13 -5.3331 2.00074 14 -5.2740 2.00294 15 -5.2050 2.01140 16 -5.1261 2.03659 17 -5.0687 2.06211 18 -5.0488 2.06849 19 -5.0401 2.07017 20 -4.9890 2.05421 21 -4.9639 2.02109 22 -4.9289 1.93344 23 -4.9200 1.90213 24 -4.8969 1.80224 25 -4.8743 1.67914 26 -4.8623 1.60381 27 -4.8519 1.53327 28 -4.8338 1.40056 29 -4.8233 1.31799 30 -4.8072 1.18750 31 -4.8046 1.16553 32 -4.7880 1.02651 33 -4.7781 0.94267 34 -4.7655 0.83681 35 -4.7550 0.75019 36 -4.7433 0.65587 37 -4.7272 0.53375 38 -4.7173 0.46217 39 -4.7053 0.38186 40 -4.6960 0.32354 41 -4.6822 0.24535 42 -4.6585 0.13206 43 -4.6448 0.08002 44 -4.6354 0.04909 45 -4.6258 0.02218 46 -4.5874 -0.04753 47 -4.5648 -0.06534 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466 total augmentation occupancy for first ion, spin component: 1 2.693 -0.321 -0.012 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.001 -0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.028 1.001 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -244.87701 -172.38760 -342.58715 -37.90499 -12.51456 0.22970 Hartree 321.65518 405.29317 263.56272 -27.50682 -12.26704 10.32500 E(xc) -193.32079 -193.23833 -193.38230 0.01103 -0.07077 -0.04141 Local -711.97135 -866.40727 -542.13980 68.95367 24.91493 -2.31465 n-local 173.72765 167.89311 163.54491 -1.30184 0.38761 -3.74345 augment -34.92086 -33.59864 -32.33400 0.26563 -0.03621 0.98273 Kinetic 667.41115 668.79167 663.84877 -2.87453 0.91893 -4.55289 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8267366 -18.1846000 -14.0175529 -0.3578413 1.3328824 0.8850216 in kB -12.4812111 -13.4884046 -10.3975025 -0.2654283 0.9886639 0.6564637 external PRESSURE = -12.1223727 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.155E+01 -.411E+01 -.112E+02 0.183E+01 0.413E+01 0.645E-01 -.313E+00 0.114E-01 0.374E-02 -.916E-02 0.253E-02 0.106E+02 -.120E+01 -.422E+01 -.108E+02 0.140E+01 0.399E+01 0.186E+00 -.228E+00 0.312E+00 0.179E-01 0.221E-01 -.136E-02 -.299E+02 -.815E+01 -.718E+00 0.298E+02 0.844E+01 0.558E+00 0.177E-01 -.308E+00 0.197E+00 -.915E-02 0.128E-01 -.624E-02 0.116E+00 0.506E+01 -.477E+00 -.272E+00 -.490E+01 0.865E+00 0.113E+00 -.162E+00 -.490E+00 0.487E-02 0.424E-02 -.169E-02 0.344E+01 0.165E+02 -.439E+01 -.626E+01 -.184E+02 0.585E+01 0.279E+01 0.186E+01 -.150E+01 -.387E-03 0.174E-02 0.105E-02 -.673E+01 -.198E+01 -.487E+01 0.686E+01 0.198E+01 0.465E+01 -.845E-01 -.148E-01 0.280E+00 -.525E-02 0.624E-02 0.165E-04 -.751E+01 0.404E+01 -.403E-01 0.767E+01 -.434E+01 0.490E+00 -.196E+00 0.385E+00 -.597E+00 -.836E-03 -.873E-02 0.252E-02 0.406E+01 0.304E+01 0.917E+00 -.408E+01 -.287E+01 -.915E+00 0.702E-01 -.222E+00 -.131E-02 -.377E-02 -.223E-02 -.217E-02 0.310E+02 -.157E+02 0.358E+01 -.337E+02 0.172E+02 -.259E+01 0.267E+01 -.155E+01 -.947E+00 0.652E-03 0.478E-03 -.681E-04 0.113E+01 0.811E+01 0.493E+01 -.740E+00 -.787E+01 -.475E+01 -.485E+00 -.234E+00 -.157E+00 0.441E-01 -.363E-02 0.206E-02 -.836E+01 0.557E+01 0.826E+01 0.107E+02 -.748E+01 -.894E+01 -.230E+01 0.189E+01 0.665E+00 -.304E-03 0.299E-02 -.943E-03 -.287E+01 -.107E+01 0.146E+01 0.285E+01 0.107E+01 -.145E+01 -.139E-01 0.199E-01 -.177E-01 -.138E-02 -.209E-03 0.273E-03 -.195E+02 -.350E+01 0.555E+01 0.220E+02 0.466E+01 -.635E+01 -.256E+01 -.115E+01 0.792E+00 -.147E-02 0.767E-03 0.949E-03 0.192E+01 0.624E-01 -.104E+01 -.186E+01 -.131E+00 0.111E+01 -.132E-01 0.106E-01 -.135E-01 0.487E-03 -.123E-02 -.131E-03 -.163E+01 -.174E+01 0.114E+01 0.158E+01 0.183E+01 -.119E+01 0.125E-01 0.454E-01 0.591E-01 0.999E-03 -.638E-03 -.171E-02 -.517E+01 -.429E+01 0.145E+01 0.515E+01 0.423E+01 -.144E+01 -.271E-01 0.103E+00 -.153E-01 0.339E-02 -.164E-02 -.113E-02 -.259E+01 -.142E+01 -.298E+01 0.260E+01 0.138E+01 0.298E+01 0.101E-02 -.389E-02 0.423E-01 0.480E-03 -.562E-03 0.109E-02 0.214E+01 -.564E+00 -.221E+01 -.213E+01 0.518E+00 0.219E+01 -.166E-01 0.262E-01 -.727E-02 -.216E-02 -.130E-02 0.300E-02 0.635E+01 0.589E+00 0.250E+00 -.630E+01 -.630E+00 -.238E+00 -.109E-01 0.177E-01 -.183E-01 -.421E-03 0.420E-03 0.450E-03 0.285E+01 -.178E+00 -.190E+01 -.291E+01 0.209E+00 0.184E+01 -.220E-01 -.285E-01 0.559E-02 0.121E-02 0.103E-02 0.728E-03 -.880E+00 -.721E+00 0.720E+00 0.856E+00 0.747E+00 -.723E+00 -.834E-02 -.291E-01 0.341E-02 -.136E-02 0.165E-02 -.752E-03 0.188E+01 -.639E+00 0.132E+01 -.188E+01 0.545E+00 -.130E+01 0.466E-02 -.271E-02 -.582E-02 0.458E-03 0.168E-02 -.199E-04 0.158E+01 -.156E+01 -.321E+01 -.162E+01 0.153E+01 0.314E+01 0.293E-01 0.399E-01 0.750E-02 0.181E-02 -.187E-02 -.177E-04 0.329E+01 0.633E+00 -.235E+01 -.319E+01 -.617E+00 0.224E+01 -.266E-01 -.386E-01 0.454E-02 -.817E-03 0.104E-02 0.600E-03 0.531E+01 0.392E+00 0.834E+00 -.523E+01 -.429E+00 -.763E+00 0.136E-01 0.352E-01 -.526E-01 0.132E-02 -.974E-03 -.308E-03 -.130E+01 0.809E+00 -.619E+00 0.140E+01 -.832E+00 0.701E+00 0.641E-02 0.891E-01 0.119E-01 -.132E-02 -.240E-02 0.199E-03 -.179E+01 -.135E+01 -.268E+01 0.175E+01 0.143E+01 0.263E+01 -.172E-01 -.397E-01 0.317E-01 -.285E-02 0.643E-03 0.473E-03 0.498E+01 -.917E+00 0.383E+01 -.494E+01 0.980E+00 -.381E+01 0.182E-01 -.378E-01 0.302E-01 0.596E-03 -.176E-02 -.230E-03 -.392E+01 0.153E+01 0.292E+01 0.397E+01 -.153E+01 -.289E+01 -.316E-01 -.352E-01 0.408E-02 -.153E-02 -.170E-03 0.893E-03 ----------------------------------------------------------------------------------------------- -.231E+00 -.151E+00 0.136E+01 -.244E-13 0.910E-14 0.311E-14 0.183E+00 0.126E+00 -.136E+01 0.490E-01 0.213E-01 0.677E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38271 12.29536 6.14607 -0.019377 -0.047192 0.032321 14.52351 7.09935 9.89584 0.010012 -0.006970 0.082430 6.60550 5.37560 5.21779 -0.039422 -0.004658 0.030540 1.82823 3.43038 11.30642 -0.038194 0.005709 -0.103797 4.26520 1.08441 5.27355 -0.037233 -0.002320 -0.029642 7.75726 2.88004 10.64763 0.044497 -0.010818 0.059540 4.67023 -0.72024 11.55883 -0.027123 0.078102 -0.144221 10.19617 0.02009 6.66611 0.044991 -0.057507 -0.001424 0.04466 8.50165 3.83082 0.000700 0.006161 0.042877 2.73874 5.43649 4.32799 -0.054239 0.004726 0.021229 1.20352 7.55847 3.47026 0.054163 -0.017509 -0.017007 7.96764 7.90638 1.74035 -0.042805 0.024840 -0.005697 5.62568 1.68259 4.85885 -0.053049 0.007987 -0.004823 12.01693 12.28018 11.73071 0.052933 -0.059563 0.059623 1.71016 8.65084 0.34381 -0.035565 0.135872 0.008479 4.52966 8.75761 4.03648 -0.045477 0.033341 -0.007547 3.71661 7.25777 8.42225 0.010772 -0.036103 0.038607 10.46660 8.87474 10.51012 -0.006361 -0.020393 -0.020031 14.33397 4.24407 5.35531 0.040050 -0.023683 -0.005488 13.05905 2.82548 8.52232 -0.077258 0.003350 -0.055588 10.50351 4.98374 6.13366 -0.033532 -0.001238 -0.000160 11.91934 3.03155 2.45320 0.004308 -0.094965 0.012605 -0.10417 10.96188 9.73009 -0.011582 0.009989 -0.064619 11.41129 5.16738 10.63326 0.067560 -0.020875 -0.107537 12.54147 8.17679 6.90999 0.092405 -0.003469 0.018968 7.06580 9.93527 8.38688 0.100066 0.064078 0.094348 7.66950 6.82703 8.91529 -0.065086 0.040804 -0.009871 12.76559 -0.76305 3.14570 0.052564 0.022934 0.049268 8.06501 1.72706 3.10740 0.011283 -0.030628 0.026616 ----------------------------------------------------------------------------------- total drift: 0.001001 -0.004416 -0.002279 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4979402166 eV energy without entropy= -20.9464633757 energy(sigma->0) = -21.31411460 d Force =-0.1318847E-02[-0.107E-02,-0.157E-02] d Energy =-0.1317833E-02-0.101E-05 d Force = 0.9642625E-01[ 0.949E-01, 0.980E-01] d Ewald = 0.9642562E-01 0.632E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.990E-02 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 88.5242 eigenvalue spectrum of G is335.6484178.5309178.5309 30.9417 20.5123 20.5123 15.0347 12.0680 4.9388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.7408443E-02 (-0.1600100E+00) number of electron 63.9999965 magnetization augmentation part -0.5574501 magnetization free energy = -0.214905303777E+02 energy without entropy= -0.209376548877E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.2909932E-01 (-0.9037775E-02) number of electron 63.9999967 magnetization augmentation part -0.3780440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0339 0.0339 free energy = -0.215196296988E+02 energy without entropy= -0.210237553612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) : 0.2941170E-01 (-0.5590290E-02) number of electron 63.9999965 magnetization augmentation part -0.5839623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0668 0.1079 0.0256 free energy = -0.214902179971E+02 energy without entropy= -0.209283382715E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.9191450E-02 (-0.3437068E-02) number of electron 63.9999963 magnetization augmentation part -0.5673296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1100 0.2809 0.0300 0.0191 free energy = -0.214994094473E+02 energy without entropy= -0.209531585248E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.6344882E-02 (-0.2110725E-02) number of electron 63.9999965 magnetization augmentation part -0.5493256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1429 0.4314 0.0918 0.0297 0.0188 free energy = -0.214930645656E+02 energy without entropy= -0.209405503148E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4548417E-02 (-0.1547186E-02) number of electron 63.9999966 magnetization augmentation part -0.5611115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1407 0.5200 0.1124 0.0297 0.0187 0.0224 free energy = -0.214976129827E+02 energy without entropy= -0.209412221280E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 7) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) : 0.3803528E-02 (-0.1323020E-02) number of electron 63.9999964 magnetization augmentation part -0.5474836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1464 0.5948 0.1440 0.0717 0.0298 0.0186 0.0195 free energy = -0.214938094546E+02 energy without entropy= -0.209480248219E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2378088E-02 (-0.1047218E-02) number of electron 63.9999965 magnetization augmentation part -0.5485204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1380 0.6271 0.1676 0.0842 0.0298 0.0213 0.0188 0.0175 free energy = -0.214961875425E+02 energy without entropy= -0.209465681787E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 9) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) : 0.3026926E-02 (-0.6702841E-03) number of electron 63.9999965 magnetization augmentation part -0.5518577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1421 0.5940 0.2400 0.1363 0.0797 0.0298 0.0210 0.0186 0.0171 free energy = -0.214931606166E+02 energy without entropy= -0.209416523847E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9763580E-03 (-0.1064015E-03) number of electron 63.9999965 magnetization augmentation part -0.5516937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1696 0.5552 0.5552 0.1554 0.0985 0.0757 0.0298 0.0210 0.0187 0.0171 free energy = -0.214941369746E+02 energy without entropy= -0.209416592590E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 11) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.1412968E-04 (-0.7263843E-04) number of electron 63.9999965 magnetization augmentation part -0.5502908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2070 0.7557 0.7557 0.1684 0.1420 0.0889 0.0729 0.0298 0.0210 0.0186 0.0172 free energy = -0.214941511043E+02 energy without entropy= -0.209435475895E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3906052E-04 (-0.4680893E-04) number of electron 63.9999965 magnetization augmentation part -0.5535474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2520 1.0130 1.0130 0.2342 0.1629 0.1073 0.0844 0.0709 0.0298 0.0210 0.0186 0.0172 free energy = -0.214941120438E+02 energy without entropy= -0.209415460594E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 13) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.2941843E-04 (-0.2232147E-04) number of electron 63.9999965 magnetization augmentation part -0.5517796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2872 1.2285 1.2285 0.3269 0.1793 0.1483 0.0959 0.0830 0.0700 0.0298 0.0210 0.0186 0.0172 free energy = -0.214940826253E+02 energy without entropy= -0.209423424998E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 14) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2630548E-05 (-0.9483632E-05) number of electron 63.9999965 magnetization augmentation part -0.5517796 magnetization free energy = -0.214940852559E+02 energy without entropy= -0.209416896669E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8085 2 -74.0176 3 -73.9798 4 -96.2095 5 -95.7092 6 -96.1338 7 -96.0894 8 -96.3604 9 -95.6609 10 -78.8853 11 -40.7780 12 -40.5092 13 -41.0845 14 -40.5906 15 -40.2615 16 -40.4385 17 -40.5657 18 -40.7090 19 -40.7606 20 -40.5815 21 -40.6651 22 -40.6228 23 -40.6736 24 -40.6591 25 -40.4864 26 -40.2496 27 -40.6637 28 -40.3940 29 -40.1164 E-fermi : -4.7846 XC(G=0): -3.4135 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6362 2.00000 2 -16.2707 2.00000 3 -16.2619 2.00000 4 -16.2174 2.00000 5 -12.5954 2.00000 6 -12.3607 2.00000 7 -11.7336 2.00000 8 -11.7191 2.00000 9 -11.6658 2.00000 10 -11.5894 2.00000 11 -7.2508 2.00000 12 -7.0075 2.00000 13 -5.3111 2.00126 14 -5.2646 2.00358 15 -5.2198 2.00870 16 -5.0991 2.04870 17 -5.0953 2.05044 18 -5.0757 2.05917 19 -5.0325 2.07085 20 -5.0047 2.06530 21 -4.9660 2.02524 22 -4.9428 1.97547 23 -4.9232 1.91486 24 -4.8974 1.80628 25 -4.8855 1.74483 26 -4.8689 1.64794 27 -4.8496 1.51921 28 -4.8375 1.43097 29 -4.8175 1.27414 30 -4.8097 1.21055 31 -4.8031 1.15592 32 -4.7948 1.08595 33 -4.7745 0.91451 34 -4.7612 0.80313 35 -4.7577 0.77462 36 -4.7424 0.65146 37 -4.7223 0.50013 38 -4.6970 0.33152 39 -4.6914 0.29824 40 -4.6722 0.19540 41 -4.6687 0.17852 42 -4.6597 0.13837 43 -4.6438 0.07753 44 -4.6307 0.03631 45 -4.6206 0.01009 46 -4.6013 -0.02828 47 -4.5876 -0.04704 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6361 2.00000 2 -16.2707 2.00000 3 -16.2618 2.00000 4 -16.2174 2.00000 5 -12.5954 2.00000 6 -12.3607 2.00000 7 -11.7336 2.00000 8 -11.7190 2.00000 9 -11.6658 2.00000 10 -11.5895 2.00000 11 -7.2507 2.00000 12 -7.0075 2.00000 13 -5.3439 2.00056 14 -5.2698 2.00320 15 -5.1525 2.02594 16 -5.1360 2.03229 17 -5.1204 2.03894 18 -5.0426 2.06973 19 -5.0332 2.07082 20 -4.9792 2.04412 21 -4.9536 2.00139 22 -4.9331 1.94766 23 -4.9257 1.92355 24 -4.9111 1.86827 25 -4.8796 1.71197 26 -4.8704 1.65724 27 -4.8470 1.50031 28 -4.8368 1.42533 29 -4.8219 1.30928 30 -4.8090 1.20434 31 -4.8032 1.15691 32 -4.7891 1.03766 33 -4.7712 0.88675 34 -4.7548 0.75088 35 -4.7513 0.72209 36 -4.7427 0.65374 37 -4.7289 0.54825 38 -4.7237 0.50984 39 -4.7095 0.41141 40 -4.6982 0.33883 41 -4.6692 0.18090 42 -4.6615 0.14633 43 -4.6308 0.03666 44 -4.6219 0.01319 45 -4.6185 0.00509 46 -4.6035 -0.02469 47 -4.5825 -0.05235 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6361 2.00000 2 -16.2707 2.00000 3 -16.2618 2.00000 4 -16.2174 2.00000 5 -12.5954 2.00000 6 -12.3607 2.00000 7 -11.7336 2.00000 8 -11.7191 2.00000 9 -11.6658 2.00000 10 -11.5894 2.00000 11 -7.2508 2.00000 12 -7.0074 2.00000 13 -5.3127 2.00121 14 -5.2520 2.00465 15 -5.2020 2.01195 16 -5.1640 2.02199 17 -5.0904 2.05269 18 -5.0688 2.06198 19 -5.0324 2.07086 20 -4.9857 2.05139 21 -4.9724 2.03509 22 -4.9394 1.96604 23 -4.9140 1.87996 24 -4.8922 1.78055 25 -4.8765 1.69388 26 -4.8674 1.63878 27 -4.8629 1.60979 28 -4.8341 1.40500 29 -4.8192 1.28790 30 -4.8085 1.20074 31 -4.7996 1.12686 32 -4.7828 0.98470 33 -4.7694 0.87148 34 -4.7589 0.78448 35 -4.7486 0.70103 36 -4.7322 0.57304 37 -4.7227 0.50265 38 -4.7176 0.46688 39 -4.7090 0.40826 40 -4.6779 0.22384 41 -4.6700 0.18478 42 -4.6508 0.10275 43 -4.6380 0.05832 44 -4.6219 0.01316 45 -4.6179 0.00378 46 -4.6119 -0.00916 47 -4.5869 -0.04785 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6360 2.00000 2 -16.2706 2.00000 3 -16.2618 2.00000 4 -16.2174 2.00000 5 -12.5953 2.00000 6 -12.3607 2.00000 7 -11.7336 2.00000 8 -11.7190 2.00000 9 -11.6658 2.00000 10 -11.5895 2.00000 11 -7.2507 2.00000 12 -7.0074 2.00000 13 -5.3322 2.00075 14 -5.2732 2.00298 15 -5.2047 2.01140 16 -5.1256 2.03666 17 -5.0679 2.06232 18 -5.0492 2.06833 19 -5.0411 2.06996 20 -4.9886 2.05416 21 -4.9627 2.01934 22 -4.9304 1.93905 23 -4.9192 1.90032 24 -4.8975 1.80701 25 -4.8733 1.67477 26 -4.8619 1.60287 27 -4.8509 1.52813 28 -4.8331 1.39721 29 -4.8226 1.31499 30 -4.8069 1.18760 31 -4.8048 1.16998 32 -4.7881 1.02923 33 -4.7778 0.94267 34 -4.7649 0.83424 35 -4.7554 0.75585 36 -4.7429 0.65566 37 -4.7265 0.53081 38 -4.7169 0.46186 39 -4.7047 0.38000 40 -4.6965 0.32880 41 -4.6823 0.24704 42 -4.6585 0.13355 43 -4.6446 0.08013 44 -4.6351 0.04936 45 -4.6257 0.02267 46 -4.5867 -0.04807 47 -4.5644 -0.06537 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466 total augmentation occupancy for first ion, spin component: 1 2.693 -0.320 -0.012 -0.007 0.017 0.001 0.001 -0.003 -0.320 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.000 -0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.028 1.000 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -244.03034 -173.23564 -342.80175 -37.86645 -12.16386 0.55491 Hartree 322.31813 404.53719 263.27318 -27.53843 -12.04693 10.65611 E(xc) -193.32153 -193.23627 -193.37935 0.00975 -0.07046 -0.04091 Local -713.60885 -864.77557 -541.62312 68.90830 24.30552 -2.98138 n-local 173.79005 167.86729 163.56473 -1.27811 0.39789 -3.72887 augment -34.93790 -33.59578 -32.34318 0.26089 -0.03934 0.97923 Kinetic 667.48687 668.75539 663.77964 -2.84870 0.92369 -4.59176 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8342764 -18.2140941 -14.0605585 -0.3527505 1.3065096 0.8473230 in kB -12.4868037 -13.5102818 -10.4294019 -0.2616522 0.9691019 0.6285008 external PRESSURE = -12.1421625 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.160E+01 -.413E+01 -.112E+02 0.188E+01 0.416E+01 0.570E-01 -.317E+00 0.172E-01 0.272E-01 -.139E-01 -.826E-02 0.106E+02 -.108E+01 -.422E+01 -.108E+02 0.128E+01 0.400E+01 0.192E+00 -.190E+00 0.309E+00 0.285E-01 -.143E-03 -.105E-02 -.301E+02 -.815E+01 -.864E+00 0.301E+02 0.845E+01 0.706E+00 -.120E-01 -.309E+00 0.191E+00 -.546E-02 0.663E-02 -.524E-02 0.204E+00 0.502E+01 -.330E+00 -.378E+00 -.485E+01 0.708E+00 0.128E+00 -.178E+00 -.476E+00 0.145E-01 0.512E-02 0.115E-02 0.359E+01 0.166E+02 -.440E+01 -.644E+01 -.185E+02 0.583E+01 0.281E+01 0.185E+01 -.146E+01 0.513E-02 -.111E-01 -.333E-02 -.673E+01 -.196E+01 -.478E+01 0.688E+01 0.196E+01 0.455E+01 -.890E-01 -.828E-02 0.280E+00 -.979E-02 -.598E-02 0.643E-02 -.746E+01 0.408E+01 0.314E-01 0.761E+01 -.438E+01 0.428E+00 -.184E+00 0.398E+00 -.610E+00 0.782E-02 -.158E-01 0.461E-02 0.401E+01 0.304E+01 0.877E+00 -.402E+01 -.288E+01 -.862E+00 0.668E-01 -.214E+00 -.186E-01 -.137E-01 -.104E-03 -.712E-02 0.310E+02 -.156E+02 0.350E+01 -.337E+02 0.171E+02 -.249E+01 0.269E+01 -.154E+01 -.956E+00 0.227E-01 0.691E-02 -.358E-02 0.149E+01 0.795E+01 0.495E+01 -.107E+01 -.772E+01 -.479E+01 -.429E+00 -.243E+00 -.159E+00 -.288E-01 0.173E-01 0.136E-01 -.839E+01 0.556E+01 0.830E+01 0.107E+02 -.744E+01 -.899E+01 -.230E+01 0.188E+01 0.675E+00 0.820E-02 -.502E-03 0.131E-02 -.288E+01 -.106E+01 0.145E+01 0.285E+01 0.106E+01 -.144E+01 -.139E-01 0.202E-01 -.180E-01 -.470E-02 0.172E-02 0.731E-03 -.195E+02 -.345E+01 0.544E+01 0.220E+02 0.461E+01 -.622E+01 -.257E+01 -.115E+01 0.781E+00 -.292E-02 -.433E-02 -.240E-02 0.191E+01 0.658E-01 -.991E+00 -.184E+01 -.135E+00 0.107E+01 -.133E-01 0.108E-01 -.122E-01 -.274E-02 0.703E-03 0.243E-02 -.165E+01 -.176E+01 0.110E+01 0.159E+01 0.184E+01 -.116E+01 0.121E-01 0.441E-01 0.577E-01 0.640E-02 0.205E-02 0.139E-02 -.514E+01 -.434E+01 0.145E+01 0.512E+01 0.427E+01 -.144E+01 -.269E-01 0.102E+00 -.154E-01 0.193E-03 0.147E-02 -.854E-03 -.257E+01 -.142E+01 -.299E+01 0.258E+01 0.138E+01 0.298E+01 0.980E-03 -.352E-02 0.420E-01 0.179E-02 0.276E-02 -.505E-03 0.214E+01 -.581E+00 -.219E+01 -.213E+01 0.532E+00 0.217E+01 -.166E-01 0.259E-01 -.695E-02 -.469E-02 0.144E-02 0.252E-02 0.629E+01 0.574E+00 0.263E+00 -.625E+01 -.616E+00 -.247E+00 -.118E-01 0.178E-01 -.187E-01 0.498E-02 -.233E-03 -.202E-02 0.283E+01 -.165E+00 -.190E+01 -.289E+01 0.201E+00 0.184E+01 -.220E-01 -.279E-01 0.588E-02 -.149E-02 -.273E-02 -.605E-03 -.840E+00 -.707E+00 0.719E+00 0.826E+00 0.739E+00 -.719E+00 -.744E-02 -.287E-01 0.349E-02 -.444E-02 -.136E-02 -.229E-02 0.188E+01 -.636E+00 0.131E+01 -.187E+01 0.547E+00 -.129E+01 0.499E-02 -.244E-02 -.611E-02 -.448E-02 -.220E-02 0.148E-03 0.157E+01 -.160E+01 -.321E+01 -.161E+01 0.157E+01 0.314E+01 0.292E-01 0.391E-01 0.707E-02 0.380E-02 -.205E-02 -.761E-03 0.323E+01 0.621E+00 -.233E+01 -.314E+01 -.607E+00 0.222E+01 -.278E-01 -.396E-01 0.456E-02 -.281E-02 -.149E-02 0.243E-02 0.532E+01 0.374E+00 0.829E+00 -.524E+01 -.421E+00 -.757E+00 0.147E-01 0.337E-01 -.531E-01 0.879E-03 0.314E-02 -.169E-02 -.131E+01 0.796E+00 -.608E+00 0.141E+01 -.821E+00 0.693E+00 0.584E-02 0.888E-01 0.125E-01 -.531E-02 0.371E-04 -.120E-03 -.179E+01 -.136E+01 -.266E+01 0.175E+01 0.144E+01 0.262E+01 -.172E-01 -.400E-01 0.318E-01 -.751E-02 0.111E-02 0.127E-02 0.496E+01 -.917E+00 0.383E+01 -.493E+01 0.975E+00 -.381E+01 0.183E-01 -.383E-01 0.303E-01 -.327E-03 0.749E-03 0.582E-03 -.394E+01 0.153E+01 0.292E+01 0.398E+01 -.152E+01 -.289E+01 -.316E-01 -.356E-01 0.466E-02 -.170E-02 -.148E-02 -.168E-02 ----------------------------------------------------------------------------------------------- -.296E+00 -.132E+00 0.136E+01 0.240E-13 0.666E-15 -.178E-14 0.260E+00 0.141E+00 -.136E+01 0.313E-01 -.123E-01 -.291E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37732 12.29583 6.14430 -0.022346 -0.047938 0.034108 14.52272 7.10834 9.89699 0.014886 0.009245 0.081200 6.59801 5.37681 5.21640 -0.053131 -0.004130 0.027798 1.83477 3.42496 11.31520 -0.031939 -0.004453 -0.096459 4.26622 1.08779 5.26783 -0.034765 0.002615 -0.032878 7.76004 2.88494 10.65357 0.043206 -0.007502 0.057733 4.68395 -0.72092 11.56296 -0.022346 0.082386 -0.146534 10.19119 0.02054 6.65462 0.040096 -0.051687 -0.010427 0.04113 8.49758 3.83555 -0.001795 0.000943 0.048323 2.74981 5.43620 4.32636 -0.035615 0.004697 0.021557 1.20285 7.55893 3.46906 0.044927 -0.007272 -0.015695 7.96886 7.90731 1.73806 -0.042513 0.025893 -0.007401 5.62966 1.68350 4.86020 -0.047841 0.008219 -0.001365 12.01371 12.28464 11.74230 0.052230 -0.057159 0.066855 1.70919 8.64740 0.33856 -0.040417 0.128671 0.000524 4.53047 8.75594 4.03595 -0.044841 0.028769 -0.007743 3.71520 7.26136 8.42091 0.011087 -0.035204 0.037498 10.46923 8.87465 10.51332 -0.006174 -0.022281 -0.018143 14.32561 4.24274 5.35057 0.031502 -0.025008 -0.005354 13.05719 2.82949 8.52476 -0.077668 0.005692 -0.054665 10.50738 4.98908 6.13613 -0.025859 0.001260 0.001281 11.92189 3.03661 2.44840 0.006340 -0.094149 0.010600 -0.10633 10.96120 9.72787 -0.010314 0.004919 -0.067051 11.40654 5.16636 10.63516 0.060827 -0.026416 -0.107206 12.54377 8.16434 6.90670 0.096378 -0.010330 0.017143 7.06259 9.93274 8.38858 0.096393 0.063687 0.097301 7.66965 6.82390 8.91535 -0.064968 0.038615 -0.008848 12.76412 -0.76676 3.14423 0.052752 0.021076 0.048487 8.06263 1.72337 3.10706 0.011905 -0.033158 0.029362 ----------------------------------------------------------------------------------- total drift: -0.005156 -0.003482 0.004302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4940852559 eV energy without entropy= -20.9416896669 energy(sigma->0) = -21.30995339 d Force =-0.3851954E-02[-0.312E-02,-0.459E-02] d Energy =-0.3854961E-02 0.301E-05 d Force = 0.2159574E+00[ 0.209E+00, 0.223E+00] d Ewald = 0.2159605E+00-0.315E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.959E-02 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 149.1917 eigenvalue spectrum of G is750.0375302.9642173.1339173.1339 29.0762 16.9218 16.9218 15.9409 8.8483 4.9382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4982130E-02 (-0.1613436E-01) number of electron 63.9999969 magnetization augmentation part -0.5541685 magnetization free energy = -0.214891004955E+02 energy without entropy= -0.209365941345E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 446 total energy-change (2. order) :-0.6920585E-02 (-0.1922645E-02) number of electron 63.9999968 magnetization augmentation part -0.4973680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0236 0.0236 free energy = -0.214960210801E+02 energy without entropy= -0.209679348781E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) : 0.8103038E-02 (-0.1424421E-02) number of electron 63.9999969 magnetization augmentation part -0.5540648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0492 0.0791 0.0193 free energy = -0.214879180417E+02 energy without entropy= -0.209324626338E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 4) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.1938233E-02 (-0.4062137E-03) number of electron 63.9999969 magnetization augmentation part -0.5703423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0581 0.1289 0.0273 0.0181 free energy = -0.214898562745E+02 energy without entropy= -0.209338607176E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 5) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.3185663E-03 (-0.3009149E-03) number of electron 63.9999969 magnetization augmentation part -0.5506806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0848 0.2396 0.0600 0.0177 0.0220 free energy = -0.214895377082E+02 energy without entropy= -0.209389907129E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5430207E-03 (-0.3025027E-03) number of electron 63.9999970 magnetization augmentation part -0.5366472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1139 0.4254 0.0784 0.0282 0.0204 0.0174 free energy = -0.214900807289E+02 energy without entropy= -0.209406198346E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 7) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) : 0.6151976E-03 (-0.2220406E-03) number of electron 63.9999969 magnetization augmentation part -0.5508970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1079 0.4649 0.0825 0.0371 0.0253 0.0174 0.0200 free energy = -0.214894655313E+02 energy without entropy= -0.209371963390E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 8) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9166992E-04 (-0.1399618E-03) number of electron 63.9999969 magnetization augmentation part -0.5590950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1246 0.5506 0.1602 0.0758 0.0286 0.0212 0.0173 0.0188 free energy = -0.214895572012E+02 energy without entropy= -0.209359275623E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 9) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.8936373E-04 (-0.6127664E-04) number of electron 63.9999969 magnetization augmentation part -0.5511829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1376 0.5165 0.3074 0.1164 0.0745 0.0285 0.0211 0.0173 0.0187 free energy = -0.214894678375E+02 energy without entropy= -0.209382935934E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 10) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2744245E-04 (-0.1655660E-04) number of electron 63.9999969 magnetization augmentation part -0.5533650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1671 0.5492 0.5492 0.1561 0.0896 0.0737 0.0285 0.0211 0.0173 0.0187 free energy = -0.214894952800E+02 energy without entropy= -0.209367085959E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3250962E-05 (-0.9499026E-05) number of electron 63.9999969 magnetization augmentation part -0.5533650 magnetization free energy = -0.214894920290E+02 energy without entropy= -0.209373790038E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8081 2 -74.0170 3 -73.9794 4 -96.2064 5 -95.7097 6 -96.1339 7 -96.0905 8 -96.3599 9 -95.6617 10 -78.8851 11 -40.7799 12 -40.5106 13 -41.0844 14 -40.5907 15 -40.2674 16 -40.4383 17 -40.5657 18 -40.7068 19 -40.7590 20 -40.5814 21 -40.6647 22 -40.6224 23 -40.6714 24 -40.6581 25 -40.4864 26 -40.2505 27 -40.6614 28 -40.3935 29 -40.1164 E-fermi : -4.7843 XC(G=0): -3.4136 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6361 2.00000 2 -16.2704 2.00000 3 -16.2615 2.00000 4 -16.2172 2.00000 5 -12.5953 2.00000 6 -12.3620 2.00000 7 -11.7336 2.00000 8 -11.7176 2.00000 9 -11.6658 2.00000 10 -11.5896 2.00000 11 -7.2511 2.00000 12 -7.0083 2.00000 13 -5.3106 2.00126 14 -5.2640 2.00360 15 -5.2199 2.00863 16 -5.0989 2.04863 17 -5.0944 2.05075 18 -5.0752 2.05926 19 -5.0326 2.07083 20 -5.0046 2.06539 21 -4.9660 2.02559 22 -4.9427 1.97589 23 -4.9229 1.91449 24 -4.8970 1.80553 25 -4.8854 1.74579 26 -4.8687 1.64858 27 -4.8493 1.51864 28 -4.8375 1.43262 29 -4.8173 1.27455 30 -4.8097 1.21242 31 -4.8029 1.15624 32 -4.7946 1.08698 33 -4.7743 0.91477 34 -4.7607 0.80178 35 -4.7577 0.77655 36 -4.7420 0.65046 37 -4.7221 0.50057 38 -4.6968 0.33184 39 -4.6912 0.29885 40 -4.6717 0.19414 41 -4.6682 0.17766 42 -4.6592 0.13751 43 -4.6434 0.07715 44 -4.6305 0.03654 45 -4.6202 0.00977 46 -4.6009 -0.02848 47 -4.5875 -0.04687 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6360 2.00000 2 -16.2704 2.00000 3 -16.2614 2.00000 4 -16.2172 2.00000 5 -12.5953 2.00000 6 -12.3620 2.00000 7 -11.7336 2.00000 8 -11.7176 2.00000 9 -11.6658 2.00000 10 -11.5897 2.00000 11 -7.2510 2.00000 12 -7.0083 2.00000 13 -5.3434 2.00056 14 -5.2693 2.00322 15 -5.1524 2.02587 16 -5.1358 2.03225 17 -5.1202 2.03893 18 -5.0425 2.06969 19 -5.0330 2.07081 20 -4.9790 2.04430 21 -4.9533 2.00130 22 -4.9330 1.94808 23 -4.9255 1.92391 24 -4.9107 1.86771 25 -4.8795 1.71281 26 -4.8700 1.65627 27 -4.8465 1.49921 28 -4.8368 1.42738 29 -4.8215 1.30847 30 -4.8084 1.20207 31 -4.8030 1.15728 32 -4.7888 1.03761 33 -4.7709 0.88634 34 -4.7544 0.74982 35 -4.7511 0.72302 36 -4.7425 0.65448 37 -4.7286 0.54825 38 -4.7236 0.51131 39 -4.7093 0.41168 40 -4.6978 0.33804 41 -4.6686 0.17944 42 -4.6610 0.14543 43 -4.6308 0.03740 44 -4.6214 0.01266 45 -4.6182 0.00497 46 -4.6035 -0.02418 47 -4.5823 -0.05234 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6360 2.00000 2 -16.2704 2.00000 3 -16.2614 2.00000 4 -16.2172 2.00000 5 -12.5953 2.00000 6 -12.3620 2.00000 7 -11.7335 2.00000 8 -11.7177 2.00000 9 -11.6658 2.00000 10 -11.5896 2.00000 11 -7.2511 2.00000 12 -7.0082 2.00000 13 -5.3121 2.00122 14 -5.2514 2.00468 15 -5.2018 2.01194 16 -5.1642 2.02184 17 -5.0898 2.05282 18 -5.0686 2.06195 19 -5.0322 2.07085 20 -4.9856 2.05152 21 -4.9722 2.03532 22 -4.9393 1.96672 23 -4.9134 1.87877 24 -4.8918 1.77986 25 -4.8764 1.69515 26 -4.8674 1.63989 27 -4.8626 1.60961 28 -4.8340 1.40624 29 -4.8188 1.28645 30 -4.8085 1.20266 31 -4.7993 1.12601 32 -4.7825 0.98437 33 -4.7691 0.87164 34 -4.7588 0.78574 35 -4.7485 0.70187 36 -4.7319 0.57297 37 -4.7224 0.50263 38 -4.7173 0.46644 39 -4.7088 0.40818 40 -4.6777 0.22438 41 -4.6693 0.18272 42 -4.6504 0.10210 43 -4.6376 0.05786 44 -4.6218 0.01355 45 -4.6178 0.00420 46 -4.6118 -0.00888 47 -4.5865 -0.04799 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6359 2.00000 2 -16.2704 2.00000 3 -16.2614 2.00000 4 -16.2171 2.00000 5 -12.5953 2.00000 6 -12.3620 2.00000 7 -11.7335 2.00000 8 -11.7176 2.00000 9 -11.6658 2.00000 10 -11.5897 2.00000 11 -7.2511 2.00000 12 -7.0082 2.00000 13 -5.3316 2.00076 14 -5.2727 2.00299 15 -5.2044 2.01142 16 -5.1262 2.03630 17 -5.0672 2.06246 18 -5.0489 2.06833 19 -5.0413 2.06989 20 -4.9886 2.05438 21 -4.9624 2.01928 22 -4.9305 1.94043 23 -4.9187 1.89940 24 -4.8971 1.80608 25 -4.8731 1.67506 26 -4.8615 1.60206 27 -4.8505 1.52748 28 -4.8327 1.39661 29 -4.8225 1.31661 30 -4.8067 1.18807 31 -4.8046 1.17006 32 -4.7876 1.02713 33 -4.7777 0.94362 34 -4.7644 0.83211 35 -4.7553 0.75730 36 -4.7428 0.65653 37 -4.7262 0.53005 38 -4.7167 0.46196 39 -4.7045 0.38007 40 -4.6963 0.32922 41 -4.6816 0.24502 42 -4.6578 0.13171 43 -4.6446 0.08119 44 -4.6350 0.04973 45 -4.6254 0.02267 46 -4.5865 -0.04793 47 -4.5644 -0.06524 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.466 total augmentation occupancy for first ion, spin component: 1 2.693 -0.320 -0.012 -0.007 0.017 0.001 0.001 -0.003 -0.320 0.041 0.011 0.003 -0.010 -0.000 -0.000 0.000 -0.012 0.011 1.018 0.028 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.028 1.000 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -243.76460 -173.58642 -342.87457 -37.88458 -12.04809 0.59890 Hartree 322.65182 404.21960 263.20873 -27.50767 -12.04841 10.58917 E(xc) -193.32037 -193.23614 -193.37775 0.01093 -0.07033 -0.04143 Local -714.11601 -864.07742 -541.48305 68.91587 24.17517 -2.95035 n-local 173.74948 167.82633 163.50854 -1.28445 0.41557 -3.70999 augment -34.92976 -33.58786 -32.33128 0.26268 -0.04325 0.97485 Kinetic 667.47153 668.78301 663.81810 -2.86554 0.91634 -4.60836 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7886082 -18.1896180 -14.0619838 -0.3527644 1.2970047 0.8527845 in kB -12.4529294 -13.4921267 -10.4304591 -0.2616625 0.9620516 0.6325519 external PRESSURE = -12.1251717 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.158E+01 -.416E+01 -.112E+02 0.187E+01 0.417E+01 0.553E-01 -.316E+00 0.203E-01 0.124E-01 -.138E-01 0.524E-02 0.106E+02 -.108E+01 -.421E+01 -.108E+02 0.128E+01 0.398E+01 0.191E+00 -.184E+00 0.313E+00 0.265E-01 -.595E-02 -.495E-02 -.301E+02 -.816E+01 -.923E+00 0.301E+02 0.846E+01 0.734E+00 -.189E-01 -.308E+00 0.190E+00 -.105E-01 0.363E-02 0.259E-01 0.245E+00 0.503E+01 -.261E+00 -.409E+00 -.485E+01 0.643E+00 0.129E+00 -.182E+00 -.470E+00 0.333E-02 0.184E-02 -.704E-02 0.365E+01 0.166E+02 -.440E+01 -.650E+01 -.185E+02 0.581E+01 0.282E+01 0.185E+01 -.145E+01 -.497E-02 -.260E-02 0.383E-02 -.675E+01 -.196E+01 -.474E+01 0.689E+01 0.196E+01 0.452E+01 -.903E-01 -.897E-02 0.287E+00 -.832E-02 0.228E-02 -.456E-02 -.741E+01 0.406E+01 0.673E-01 0.758E+01 -.439E+01 0.409E+00 -.170E+00 0.405E+00 -.618E+00 -.128E-01 0.524E-02 -.755E-02 0.396E+01 0.305E+01 0.859E+00 -.399E+01 -.289E+01 -.848E+00 0.751E-01 -.208E+00 -.278E-01 -.281E-02 -.245E-03 0.393E-02 0.310E+02 -.156E+02 0.345E+01 -.337E+02 0.171E+02 -.245E+01 0.268E+01 -.155E+01 -.961E+00 0.979E-02 0.468E-02 0.513E-02 0.154E+01 0.793E+01 0.493E+01 -.112E+01 -.768E+01 -.476E+01 -.422E+00 -.243E+00 -.162E+00 -.299E-01 -.248E-02 0.187E-01 -.837E+01 0.556E+01 0.832E+01 0.107E+02 -.745E+01 -.902E+01 -.230E+01 0.188E+01 0.678E+00 0.272E-02 0.879E-03 0.298E-02 -.288E+01 -.106E+01 0.145E+01 0.286E+01 0.106E+01 -.144E+01 -.140E-01 0.203E-01 -.182E-01 -.185E-02 0.694E-04 -.414E-03 -.195E+02 -.345E+01 0.540E+01 0.220E+02 0.460E+01 -.617E+01 -.257E+01 -.115E+01 0.777E+00 -.299E-02 0.104E-03 -.780E-03 0.190E+01 0.692E-01 -.979E+00 -.183E+01 -.137E+00 0.106E+01 -.133E-01 0.107E-01 -.122E-01 0.233E-02 0.358E-03 -.111E-02 -.165E+01 -.177E+01 0.110E+01 0.160E+01 0.185E+01 -.115E+01 0.121E-01 0.438E-01 0.577E-01 0.160E-02 -.393E-03 -.264E-02 -.513E+01 -.435E+01 0.144E+01 0.512E+01 0.428E+01 -.144E+01 -.269E-01 0.102E+00 -.154E-01 -.247E-02 0.115E-02 0.402E-02 -.256E+01 -.141E+01 -.299E+01 0.257E+01 0.138E+01 0.298E+01 0.102E-02 -.317E-02 0.418E-01 -.838E-04 -.180E-02 0.685E-03 0.213E+01 -.587E+00 -.218E+01 -.212E+01 0.537E+00 0.217E+01 -.166E-01 0.258E-01 -.696E-02 0.469E-03 0.661E-03 -.266E-02 0.627E+01 0.570E+00 0.261E+00 -.623E+01 -.613E+00 -.247E+00 -.118E-01 0.179E-01 -.186E-01 0.280E-02 -.470E-03 0.316E-03 0.282E+01 -.166E+00 -.191E+01 -.288E+01 0.199E+00 0.184E+01 -.223E-01 -.281E-01 0.554E-02 0.306E-02 -.509E-03 0.316E-02 -.836E+00 -.704E+00 0.715E+00 0.822E+00 0.735E+00 -.718E+00 -.734E-02 -.285E-01 0.341E-02 -.276E-02 -.709E-03 0.100E-02 0.186E+01 -.635E+00 0.130E+01 -.186E+01 0.544E+00 -.129E+01 0.492E-02 -.240E-02 -.627E-02 0.924E-03 -.102E-02 -.107E-02 0.157E+01 -.159E+01 -.322E+01 -.161E+01 0.156E+01 0.314E+01 0.292E-01 0.394E-01 0.705E-02 0.203E-02 0.143E-02 -.639E-03 0.322E+01 0.622E+00 -.233E+01 -.314E+01 -.609E+00 0.222E+01 -.275E-01 -.393E-01 0.458E-02 0.189E-02 -.123E-03 -.891E-03 0.531E+01 0.366E+00 0.826E+00 -.523E+01 -.412E+00 -.758E+00 0.144E-01 0.337E-01 -.529E-01 0.155E-02 0.980E-03 0.186E-02 -.133E+01 0.793E+00 -.598E+00 0.142E+01 -.815E+00 0.687E+00 0.528E-02 0.887E-01 0.130E-01 -.212E-02 -.301E-02 -.724E-03 -.180E+01 -.136E+01 -.265E+01 0.175E+01 0.144E+01 0.262E+01 -.172E-01 -.402E-01 0.319E-01 -.491E-02 0.560E-03 -.201E-02 0.494E+01 -.912E+00 0.383E+01 -.491E+01 0.970E+00 -.381E+01 0.180E-01 -.382E-01 0.304E-01 0.253E-02 0.134E-02 -.494E-03 -.395E+01 0.152E+01 0.292E+01 0.399E+01 -.152E+01 -.289E+01 -.318E-01 -.356E-01 0.463E-02 -.612E-03 0.345E-03 0.641E-03 ----------------------------------------------------------------------------------------------- -.260E+00 -.145E+00 0.132E+01 0.000E+00 -.822E-14 0.888E-14 0.272E+00 0.152E+00 -.135E+01 -.130E-01 -.753E-02 0.398E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37759 12.29775 6.14465 -0.023117 -0.047508 0.035661 14.52119 7.10712 9.89673 0.014109 0.010350 0.082111 6.59845 5.37608 5.21501 -0.055697 -0.004246 0.026996 1.83794 3.42357 11.32051 -0.031578 -0.004738 -0.094243 4.26758 1.08818 5.26631 -0.032685 0.005265 -0.035242 7.75768 2.88610 10.65399 0.042726 -0.007560 0.059529 4.68977 -0.72321 11.56511 -0.014531 0.082960 -0.149281 10.18995 0.02107 6.65208 0.044105 -0.050472 -0.012526 0.04078 8.49647 3.83654 -0.002922 0.001593 0.048300 2.75302 5.43692 4.32543 -0.031973 0.004664 0.020509 1.20207 7.55820 3.46812 0.044684 -0.008583 -0.016648 7.97053 7.90705 1.73713 -0.042670 0.026651 -0.008622 5.63208 1.68346 4.86120 -0.049588 0.006992 0.000820 12.01228 12.28630 11.74337 0.052360 -0.056967 0.068058 1.71012 8.64298 0.33628 -0.041940 0.127114 0.000193 4.53063 8.75582 4.03601 -0.045546 0.028038 -0.007703 3.71525 7.26450 8.41929 0.011316 -0.034322 0.036915 10.47012 8.87556 10.51463 -0.005935 -0.023263 -0.017777 14.32455 4.24371 5.35171 0.029717 -0.025534 -0.004430 13.05535 2.82911 8.52427 -0.078854 0.005074 -0.056283 10.50907 4.99145 6.13680 -0.024287 0.002543 0.001748 11.92150 3.03832 2.44527 0.006122 -0.094208 0.009210 -0.10634 10.96405 9.72872 -0.010806 0.006086 -0.067838 11.40552 5.16652 10.63730 0.061679 -0.025669 -0.107203 12.54064 8.16268 6.90707 0.095183 -0.011858 0.017401 7.05792 9.92986 8.38813 0.093196 0.063165 0.100527 7.67120 6.82205 8.91599 -0.065190 0.037420 -0.008277 12.76181 -0.76698 3.14312 0.051281 0.020840 0.048624 8.06114 1.72419 3.10617 0.010839 -0.033828 0.029469 ----------------------------------------------------------------------------------- total drift: -0.000677 -0.000345 0.004392 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4894920290 eV energy without entropy= -20.9373790038 energy(sigma->0) = -21.30545435 d Force =-0.4589818E-02[-0.452E-02,-0.466E-02] d Energy =-0.4593227E-02 0.341E-05 d Force = 0.1578577E+00[ 0.157E+00, 0.159E+00] d Ewald = 0.1578579E+00-0.181E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.964E-02 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 157.6050 eigenvalue spectrum of G is906.7568300.7147180.1550180.1550 76.5098 28.4732 15.7303 15.7303 15.6402 8.7335 5.0565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5510312E-01 (-0.6322344E+00) number of electron 63.9999990 magnetization augmentation part -0.5530387 magnetization free energy = -0.214343921639E+02 energy without entropy= -0.208769557932E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1335158E+00 (-0.4822657E-01) number of electron 63.9999989 magnetization augmentation part -0.5317867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0243 0.0243 free energy = -0.215679079213E+02 energy without entropy= -0.210628289209E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.1267331E+00 (-0.4364270E-01) number of electron 63.9999993 magnetization augmentation part -0.5070145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0575 0.0958 0.0192 free energy = -0.214411748323E+02 energy without entropy= -0.209006466629E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 4) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.2256553E-01 (-0.1175337E-01) number of electron 63.9999988 magnetization augmentation part -0.6512179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0828 0.2016 0.0283 0.0184 free energy = -0.214637403599E+02 energy without entropy= -0.209050574562E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 5) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1377230E-01 (-0.7653988E-02) number of electron 63.9999989 magnetization augmentation part -0.5925795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0895 0.2727 0.0442 0.0184 0.0227 free energy = -0.214499680605E+02 energy without entropy= -0.208806866038E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.5218097E-02 (-0.6889016E-02) number of electron 63.9999992 magnetization augmentation part -0.4560603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1282 0.4763 0.0982 0.0288 0.0177 0.0201 free energy = -0.214551861574E+02 energy without entropy= -0.209341601170E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3515320E-02 (-0.4146692E-02) number of electron 63.9999989 magnetization augmentation part -0.5527033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1228 0.5278 0.1087 0.0357 0.0271 0.0196 0.0177 free energy = -0.214516708379E+02 energy without entropy= -0.208928773408E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 8) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.7355411E-04 (-0.4122259E-02) number of electron 63.9999991 magnetization augmentation part -0.5808707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1375 0.6281 0.1635 0.0841 0.0292 0.0212 0.0189 0.0174 free energy = -0.214517443920E+02 energy without entropy= -0.208874411386E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5251706E-02 (-0.2159006E-02) number of electron 63.9999990 magnetization augmentation part -0.5504837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1456 0.5918 0.2775 0.1271 0.0818 0.0290 0.0213 0.0188 0.0175 free energy = -0.214464926858E+02 energy without entropy= -0.208906783212E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 10) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.8153267E-03 (-0.4074523E-03) number of electron 63.9999990 magnetization augmentation part -0.5489949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2000 0.6846 0.6846 0.1566 0.1085 0.0789 0.0290 0.0212 0.0188 0.0175 free energy = -0.214473080125E+02 energy without entropy= -0.208914201448E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3792662E-03 (-0.3301746E-03) number of electron 63.9999991 magnetization augmentation part -0.5518900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2660 1.0499 1.0499 0.1775 0.1315 0.0879 0.0764 0.0290 0.0212 0.0175 0.0188 free energy = -0.214476872787E+02 energy without entropy= -0.208911014920E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 12) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.2598959E-03 (-0.2937614E-03) number of electron 63.9999990 magnetization augmentation part -0.5490502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2917 1.3086 1.1784 0.2044 0.1616 0.1128 0.0834 0.0732 0.0290 0.0212 0.0175 0.0188 free energy = -0.214474273828E+02 energy without entropy= -0.208936825739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1247903E-03 (-0.1740197E-03) number of electron 63.9999990 magnetization augmentation part -0.5522336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3215 1.9346 0.9794 0.3055 0.1763 0.1283 0.0969 0.0800 0.0700 0.0290 0.0212 0.0175 0.0188 free energy = -0.214473025925E+02 energy without entropy= -0.208900348000E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6058831E-04 (-0.7826297E-04) number of electron 63.9999990 magnetization augmentation part -0.5527222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3263 2.1022 0.9479 0.3809 0.1885 0.1660 0.1261 0.0943 0.0801 0.0697 0.0290 0.0212 0.0175 0.0188 free energy = -0.214472420042E+02 energy without entropy= -0.208908322826E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 15) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3034532E-04 (-0.4445738E-04) number of electron 63.9999990 magnetization augmentation part -0.5546245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3274 2.1798 0.9153 0.4673 0.2588 0.1711 0.1422 0.1186 0.0290 0.0212 0.0175 0.0188 0.0936 0.0801 0.0697 free energy = -0.214472723495E+02 energy without entropy= -0.208893717344E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1129480E-04 (-0.2816044E-04) number of electron 63.9999990 magnetization augmentation part -0.5523346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3249 2.2179 0.8808 0.5618 0.3215 0.1684 0.1684 0.1265 0.0290 0.0175 0.0188 0.0212 0.0982 0.0929 0.0697 0.0803 free energy = -0.214472836443E+02 energy without entropy= -0.208911282129E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 17) --------------------------------------- eigenvalue-minimisations : 365 total energy-change (2. order) : 0.2811543E-04 (-0.1768708E-04) number of electron 63.9999990 magnetization augmentation part -0.5530695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3398 2.2723 0.8246 0.8246 0.4284 0.2327 0.1826 0.1386 0.1234 0.0290 0.0175 0.0212 0.0188 0.0936 0.0697 0.0797 0.0797 free energy = -0.214472555288E+02 energy without entropy= -0.208903355926E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 18) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) :-0.7769100E-05 (-0.9680649E-05) number of electron 63.9999990 magnetization augmentation part -0.5530695 magnetization free energy = -0.214472632979E+02 energy without entropy= -0.208907847082E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8069 2 -74.0157 3 -73.9781 4 -96.2039 5 -95.7062 6 -96.1329 7 -96.0948 8 -96.3555 9 -95.6670 10 -78.8828 11 -40.7848 12 -40.5084 13 -41.0752 14 -40.5917 15 -40.2549 16 -40.4389 17 -40.5685 18 -40.7042 19 -40.7519 20 -40.5778 21 -40.6645 22 -40.6202 23 -40.6696 24 -40.6542 25 -40.4927 26 -40.2536 27 -40.6614 28 -40.3927 29 -40.1134 E-fermi : -4.7835 XC(G=0): -3.4145 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2698 2.00000 3 -16.2604 2.00000 4 -16.2165 2.00000 5 -12.5898 2.00000 6 -12.3698 2.00000 7 -11.7324 2.00000 8 -11.7176 2.00000 9 -11.6649 2.00000 10 -11.5932 2.00000 11 -7.2479 2.00000 12 -7.0127 2.00000 13 -5.3087 2.00130 14 -5.2590 2.00393 15 -5.2178 2.00883 16 -5.0964 2.04939 17 -5.0910 2.05188 18 -5.0719 2.06028 19 -5.0322 2.07081 20 -5.0033 2.06521 21 -4.9645 2.02449 22 -4.9408 1.97317 23 -4.9211 1.91124 24 -4.8931 1.79088 25 -4.8851 1.74902 26 -4.8677 1.64781 27 -4.8485 1.51953 28 -4.8372 1.43703 29 -4.8155 1.26767 30 -4.8089 1.21343 31 -4.8011 1.14907 32 -4.7942 1.09068 33 -4.7749 0.92753 34 -4.7602 0.80426 35 -4.7570 0.77839 36 -4.7425 0.66127 37 -4.7212 0.50032 38 -4.6972 0.34004 39 -4.6901 0.29729 40 -4.6724 0.20190 41 -4.6691 0.18623 42 -4.6585 0.13831 43 -4.6428 0.07786 44 -4.6295 0.03621 45 -4.6187 0.00825 46 -4.5987 -0.03053 47 -4.5863 -0.04713 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6346 2.00000 2 -16.2698 2.00000 3 -16.2604 2.00000 4 -16.2164 2.00000 5 -12.5898 2.00000 6 -12.3698 2.00000 7 -11.7324 2.00000 8 -11.7175 2.00000 9 -11.6649 2.00000 10 -11.5932 2.00000 11 -7.2478 2.00000 12 -7.0127 2.00000 13 -5.3397 2.00060 14 -5.2663 2.00337 15 -5.1483 2.02703 16 -5.1372 2.03134 17 -5.1160 2.04041 18 -5.0414 2.06973 19 -5.0320 2.07082 20 -4.9769 2.04277 21 -4.9499 1.99560 22 -4.9314 1.94583 23 -4.9254 1.92652 24 -4.9085 1.86207 25 -4.8776 1.70710 26 -4.8689 1.65539 27 -4.8453 1.49683 28 -4.8353 1.42283 29 -4.8193 1.29801 30 -4.8073 1.20018 31 -4.8024 1.15932 32 -4.7883 1.04094 33 -4.7708 0.89287 34 -4.7535 0.74944 35 -4.7502 0.72301 36 -4.7407 0.64725 37 -4.7298 0.56339 38 -4.7224 0.50889 39 -4.7086 0.41278 40 -4.6972 0.34017 41 -4.6679 0.18052 42 -4.6606 0.14718 43 -4.6304 0.03861 44 -4.6204 0.01238 45 -4.6163 0.00275 46 -4.6028 -0.02395 47 -4.5812 -0.05249 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6346 2.00000 2 -16.2698 2.00000 3 -16.2604 2.00000 4 -16.2164 2.00000 5 -12.5898 2.00000 6 -12.3698 2.00000 7 -11.7324 2.00000 8 -11.7176 2.00000 9 -11.6649 2.00000 10 -11.5932 2.00000 11 -7.2479 2.00000 12 -7.0127 2.00000 13 -5.3097 2.00126 14 -5.2467 2.00506 15 -5.1961 2.01296 16 -5.1642 2.02155 17 -5.0886 2.05296 18 -5.0665 2.06240 19 -5.0314 2.07085 20 -4.9840 2.05081 21 -4.9698 2.03301 22 -4.9384 1.96652 23 -4.9107 1.87106 24 -4.8899 1.77478 25 -4.8760 1.69767 26 -4.8665 1.64027 27 -4.8602 1.59956 28 -4.8332 1.40719 29 -4.8170 1.27926 30 -4.8081 1.20683 31 -4.7979 1.12216 32 -4.7822 0.98929 33 -4.7688 0.87597 34 -4.7589 0.79369 35 -4.7470 0.69689 36 -4.7314 0.57560 37 -4.7215 0.50285 38 -4.7165 0.46709 39 -4.7088 0.41454 40 -4.6774 0.22762 41 -4.6693 0.18711 42 -4.6507 0.10668 43 -4.6368 0.05812 44 -4.6204 0.01223 45 -4.6182 0.00706 46 -4.6119 -0.00671 47 -4.5841 -0.04959 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6345 2.00000 2 -16.2697 2.00000 3 -16.2604 2.00000 4 -16.2164 2.00000 5 -12.5898 2.00000 6 -12.3698 2.00000 7 -11.7324 2.00000 8 -11.7175 2.00000 9 -11.6649 2.00000 10 -11.5932 2.00000 11 -7.2478 2.00000 12 -7.0126 2.00000 13 -5.3280 2.00081 14 -5.2691 2.00317 15 -5.1998 2.01217 16 -5.1267 2.03570 17 -5.0657 2.06270 18 -5.0469 2.06859 19 -5.0417 2.06967 20 -4.9873 2.05406 21 -4.9592 2.01513 22 -4.9293 1.93933 23 -4.9157 1.89100 24 -4.8948 1.79909 25 -4.8718 1.67284 26 -4.8609 1.60396 27 -4.8490 1.52270 28 -4.8299 1.38166 29 -4.8203 1.30604 30 -4.8060 1.18929 31 -4.8034 1.16809 32 -4.7867 1.02741 33 -4.7773 0.94808 34 -4.7639 0.83524 35 -4.7562 0.77145 36 -4.7416 0.65459 37 -4.7249 0.52728 38 -4.7156 0.46097 39 -4.7040 0.38303 40 -4.6964 0.33471 41 -4.6810 0.24667 42 -4.6571 0.13229 43 -4.6446 0.08437 44 -4.6342 0.05002 45 -4.6239 0.02097 46 -4.5854 -0.04819 47 -4.5644 -0.06481 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.694 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.010 0.003 -0.010 -0.000 -0.000 0.000 -0.011 0.010 1.016 0.027 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.027 0.999 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -243.33162 -175.27677 -342.92350 -38.04431 -12.31719 1.39655 Hartree 323.13161 402.51151 263.16046 -27.50822 -12.12863 11.05534 E(xc) -193.32868 -193.24350 -193.37828 0.01289 -0.06971 -0.03916 Local -715.02918 -860.61071 -541.51080 69.11934 24.57638 -4.33515 n-local 173.74295 167.84812 163.52034 -1.34757 0.39690 -3.66686 augment -34.92578 -33.58950 -32.33989 0.27690 -0.04070 0.96239 Kinetic 667.62464 668.77036 663.91827 -2.89997 0.87985 -4.59145 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.6467793 -18.1211936 -14.0841171 -0.3909378 1.2968978 0.7816713 in kB -12.3477280 -13.4413729 -10.4468765 -0.2899777 0.9619723 0.5798037 external PRESSURE = -12.0786591 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.149E+01 -.419E+01 -.111E+02 0.174E+01 0.422E+01 0.541E-01 -.296E+00 0.978E-02 -.127E-02 0.492E-02 -.486E-02 0.105E+02 -.101E+01 -.409E+01 -.106E+02 0.118E+01 0.387E+01 0.186E+00 -.133E+00 0.282E+00 -.489E-02 -.147E-03 0.521E-02 -.300E+02 -.819E+01 -.987E+00 0.299E+02 0.851E+01 0.837E+00 -.124E-01 -.312E+00 0.185E+00 0.655E-02 -.106E-01 -.921E-02 0.326E+00 0.513E+01 0.133E+00 -.486E+00 -.495E+01 0.198E+00 0.126E+00 -.176E+00 -.431E+00 0.122E-02 -.183E-02 0.120E-01 0.391E+01 0.167E+02 -.464E+01 -.676E+01 -.185E+02 0.605E+01 0.283E+01 0.185E+01 -.145E+01 0.635E-03 0.414E-02 -.599E-02 -.664E+01 -.190E+01 -.465E+01 0.676E+01 0.187E+01 0.442E+01 -.448E-01 0.355E-01 0.290E+00 -.727E-02 -.203E-02 0.637E-03 -.737E+01 0.396E+01 0.345E+00 0.752E+01 -.425E+01 0.768E-01 -.162E+00 0.345E+00 -.574E+00 -.512E-02 0.625E-02 0.114E-01 0.373E+01 0.309E+01 0.821E+00 -.377E+01 -.295E+01 -.777E+00 0.800E-01 -.189E+00 -.632E-01 -.740E-03 0.304E-02 -.534E-02 0.311E+02 -.159E+02 0.347E+01 -.337E+02 0.174E+02 -.247E+01 0.266E+01 -.157E+01 -.967E+00 0.210E-02 -.222E-02 -.758E-02 0.150E+01 0.789E+01 0.468E+01 -.111E+01 -.762E+01 -.446E+01 -.421E+00 -.252E+00 -.176E+00 0.103E-02 -.728E-02 -.248E-01 -.831E+01 0.562E+01 0.809E+01 0.107E+02 -.753E+01 -.876E+01 -.230E+01 0.189E+01 0.653E+00 0.200E-02 -.307E-02 -.201E-02 -.289E+01 -.106E+01 0.145E+01 0.286E+01 0.106E+01 -.144E+01 -.144E-01 0.208E-01 -.184E-01 0.817E-03 0.106E-02 -.209E-03 -.195E+02 -.341E+01 0.531E+01 0.220E+02 0.456E+01 -.608E+01 -.257E+01 -.114E+01 0.773E+00 -.911E-03 -.620E-03 -.785E-03 0.184E+01 0.902E-01 -.984E+00 -.177E+01 -.157E+00 0.106E+01 -.142E-01 0.102E-01 -.129E-01 0.215E-02 -.240E-02 0.831E-03 -.165E+01 -.176E+01 0.120E+01 0.159E+01 0.185E+01 -.125E+01 0.113E-01 0.436E-01 0.603E-01 -.128E-02 -.743E-03 0.281E-02 -.508E+01 -.436E+01 0.138E+01 0.507E+01 0.429E+01 -.137E+01 -.268E-01 0.103E+00 -.164E-01 -.161E-02 0.243E-04 -.157E-02 -.253E+01 -.140E+01 -.297E+01 0.254E+01 0.137E+01 0.296E+01 0.569E-03 -.211E-02 0.417E-01 -.161E-02 -.281E-02 -.497E-04 0.212E+01 -.608E+00 -.215E+01 -.211E+01 0.558E+00 0.214E+01 -.167E-01 0.258E-01 -.674E-02 0.454E-03 0.617E-03 -.219E-03 0.625E+01 0.585E+00 0.221E+00 -.621E+01 -.627E+00 -.212E+00 -.119E-01 0.192E-01 -.205E-01 -.204E-03 -.227E-03 -.179E-02 0.277E+01 -.154E+00 -.190E+01 -.283E+01 0.180E+00 0.185E+01 -.214E-01 -.281E-01 0.671E-02 0.156E-02 0.316E-03 -.135E-02 -.863E+00 -.679E+00 0.692E+00 0.848E+00 0.719E+00 -.692E+00 -.699E-02 -.279E-01 0.322E-02 0.449E-03 -.147E-02 -.155E-02 0.185E+01 -.592E+00 0.128E+01 -.184E+01 0.506E+00 -.126E+01 0.564E-02 -.157E-02 -.620E-02 0.103E-02 0.274E-03 0.275E-02 0.152E+01 -.167E+01 -.315E+01 -.156E+01 0.162E+01 0.308E+01 0.288E-01 0.376E-01 0.787E-02 0.432E-03 0.201E-02 0.633E-03 0.308E+01 0.567E+00 -.231E+01 -.301E+01 -.564E+00 0.220E+01 -.301E-01 -.404E-01 0.520E-02 0.194E-02 0.298E-02 -.147E-03 0.525E+01 0.302E+00 0.895E+00 -.517E+01 -.356E+00 -.815E+00 0.139E-01 0.328E-01 -.511E-01 -.164E-02 0.150E-03 -.514E-03 -.134E+01 0.726E+00 -.597E+00 0.142E+01 -.762E+00 0.690E+00 0.528E-02 0.877E-01 0.143E-01 0.418E-02 0.239E-02 -.432E-03 -.178E+01 -.139E+01 -.263E+01 0.172E+01 0.146E+01 0.259E+01 -.176E-01 -.409E-01 0.321E-01 0.361E-02 0.139E-02 -.329E-04 0.487E+01 -.867E+00 0.377E+01 -.485E+01 0.931E+00 -.375E+01 0.169E-01 -.366E-01 0.308E-01 0.148E-02 0.402E-03 0.758E-03 -.400E+01 0.153E+01 0.294E+01 0.404E+01 -.153E+01 -.292E+01 -.325E-01 -.360E-01 0.493E-02 0.517E-03 -.604E-04 0.254E-02 ----------------------------------------------------------------------------------------------- -.312E+00 -.234E+00 0.143E+01 -.124E-13 0.107E-13 0.844E-14 0.320E+00 0.221E+00 -.140E+01 0.558E-02 -.555E-02 -.289E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37238 12.31086 6.13746 -0.024766 -0.040573 0.032780 14.51722 7.11533 9.88137 0.012883 0.032448 0.074256 6.61124 5.37515 5.20894 -0.053667 -0.005407 0.025279 1.84552 3.42632 11.35074 -0.032534 -0.003696 -0.087867 4.28032 1.08994 5.26439 -0.016186 0.017627 -0.044133 7.75638 2.89019 10.65139 0.061203 0.006522 0.059352 4.70989 -0.74802 11.60073 -0.015331 0.057368 -0.140609 10.17969 0.03307 6.64601 0.044369 -0.048600 -0.024788 0.04522 8.49133 3.82016 0.012214 -0.005776 0.029361 2.76235 5.43306 4.31839 -0.030541 0.003943 0.016677 1.20464 7.54703 3.46702 0.055889 -0.020404 -0.016758 7.98068 7.90322 1.73544 -0.044138 0.029485 -0.010513 5.64684 1.68353 4.86087 -0.058588 0.004139 0.004508 11.99590 12.30091 11.73431 0.049453 -0.058293 0.065458 1.71662 8.61881 0.33897 -0.044405 0.131552 0.015104 4.53922 8.75125 4.03586 -0.045952 0.028882 -0.011598 3.70632 7.27835 8.40941 0.006510 -0.028889 0.037023 10.47540 8.88372 10.52336 -0.004260 -0.022646 -0.015028 14.31830 4.25432 5.33677 0.026758 -0.022145 -0.013784 13.06496 2.82371 8.54888 -0.077177 -0.001051 -0.049616 10.51499 5.00057 6.13707 -0.021792 0.010669 0.001223 11.92230 3.06430 2.43416 0.009160 -0.086705 0.010014 -0.10999 10.96029 9.73849 -0.015061 -0.004909 -0.063552 11.38705 5.16786 10.66068 0.041889 -0.034165 -0.102226 12.51724 8.15423 6.91016 0.090599 -0.021036 0.027951 7.03590 9.90959 8.37420 0.090439 0.054538 0.106380 7.68650 6.81232 8.91746 -0.065181 0.034369 -0.006296 12.74315 -0.76897 3.13447 0.042085 0.027844 0.050390 8.05315 1.72664 3.09981 0.006129 -0.035091 0.031011 ----------------------------------------------------------------------------------- total drift: 0.013255 -0.019034 0.006503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4472632979 eV energy without entropy= -20.8907847082 energy(sigma->0) = -21.26177043 d Force =-0.4230744E-01[-0.401E-01,-0.445E-01] d Energy =-0.4222873E-01-0.787E-04 d Force = 0.1306289E+01[ 0.128E+01, 0.134E+01] d Ewald = 0.1306304E+01-0.144E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.912E-02 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 171.4418 eigenvalue spectrum of G is936.8584380.0147264.0596264.0596 92.9457 36.9881 19.1570 19.1570 4.9092 14.4263 14.4263 10.3001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2370862E-01 (-0.9283948E+00) number of electron 63.9999960 magnetization augmentation part -0.5467787 magnetization free energy = -0.214709641449E+02 energy without entropy= -0.209177060447E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.3064858E+00 (-0.9506211E-01) number of electron 63.9999959 magnetization augmentation part -0.7284680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0254 0.0254 free energy = -0.217774499442E+02 energy without entropy= -0.212563264927E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 486 total energy-change (2. order) : 0.3096917E+00 (-0.6850303E-01) number of electron 63.9999960 magnetization augmentation part -0.4961347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0576 0.0915 0.0236 free energy = -0.214677582136E+02 energy without entropy= -0.209338588096E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.5180254E-01 (-0.1820187E-01) number of electron 63.9999962 magnetization augmentation part -0.6601906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0866 0.2154 0.0245 0.0200 free energy = -0.215195607520E+02 energy without entropy= -0.209473944524E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 5) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) : 0.2267311E-01 (-0.1653855E-01) number of electron 63.9999958 magnetization augmentation part -0.6114796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1115 0.3588 0.0456 0.0240 0.0176 free energy = -0.214968876438E+02 energy without entropy= -0.209442675122E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1112332E-01 (-0.1047427E-01) number of electron 63.9999961 magnetization augmentation part -0.4450025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1471 0.5758 0.0905 0.0278 0.0244 0.0171 free energy = -0.215080109686E+02 energy without entropy= -0.209781865923E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 7) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.1418763E-01 (-0.5698062E-02) number of electron 63.9999960 magnetization augmentation part -0.5322105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1358 0.5991 0.0992 0.0476 0.0276 0.0243 0.0171 free energy = -0.214938233412E+02 energy without entropy= -0.209487577414E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 8) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5491676E-02 (-0.5124683E-02) number of electron 63.9999960 magnetization augmentation part -0.5990883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1344 0.6226 0.1498 0.0805 0.0279 0.0243 0.0171 0.0183 free energy = -0.214993150171E+02 energy without entropy= -0.209312164362E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1007792E-01 (-0.3479532E-02) number of electron 63.9999960 magnetization augmentation part -0.5461087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1452 0.5277 0.3559 0.1128 0.0778 0.0278 0.0243 0.0171 0.0181 free energy = -0.214892371013E+02 energy without entropy= -0.209341885128E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2819831E-02 (-0.5783140E-03) number of electron 63.9999960 magnetization augmentation part -0.5497612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1722 0.5640 0.5640 0.1543 0.1039 0.0761 0.0278 0.0243 0.0171 0.0181 free energy = -0.214920569321E+02 energy without entropy= -0.209341194658E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 11) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.6850322E-04 (-0.3646387E-03) number of electron 63.9999960 magnetization augmentation part -0.5476297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2259 0.8270 0.8270 0.2323 0.1139 0.0966 0.0750 0.0278 0.0243 0.0171 0.0181 free energy = -0.214921254353E+02 energy without entropy= -0.209379609833E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6608815E-05 (-0.2664457E-03) number of electron 63.9999960 magnetization augmentation part -0.5516209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2704 1.0984 1.0984 0.2823 0.1426 0.1086 0.0828 0.0744 0.0278 0.0243 0.0171 0.0181 free energy = -0.214921188265E+02 energy without entropy= -0.209351421451E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 13) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.2473480E-03 (-0.2180324E-03) number of electron 63.9999960 magnetization augmentation part -0.5525432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2954 1.2742 1.2742 0.3351 0.1956 0.1237 0.1024 0.0786 0.0736 0.0278 0.0243 0.0171 0.0181 free energy = -0.214918714785E+02 energy without entropy= -0.209341686309E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4498889E-04 (-0.1198319E-03) number of electron 63.9999960 magnetization augmentation part -0.5498147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3078 1.7960 1.0215 0.3696 0.2417 0.1330 0.1065 0.0966 0.0766 0.0722 0.0278 0.0243 0.0171 0.0181 free energy = -0.214919164674E+02 energy without entropy= -0.209364570832E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 15) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.3448804E-04 (-0.7400016E-04) number of electron 63.9999960 magnetization augmentation part -0.5528612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3071 1.9273 0.9837 0.3366 0.3366 0.1472 0.1472 0.0278 0.0243 0.0171 0.0181 0.1004 0.0878 0.0751 0.0706 free energy = -0.214918819794E+02 energy without entropy= -0.209339257710E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1973049E-04 (-0.4185722E-04) number of electron 63.9999960 magnetization augmentation part -0.5513956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3219 2.0747 0.9400 0.4651 0.4651 0.2067 0.1474 0.0278 0.0243 0.0171 0.0181 0.1145 0.1003 0.0833 0.0751 0.0696 free energy = -0.214918622489E+02 energy without entropy= -0.209358414091E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3198810E-04 (-0.3010215E-04) number of electron 63.9999960 magnetization augmentation part -0.5527397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3441 2.2952 0.7714 0.7714 0.6266 0.2336 0.1575 0.1296 0.0278 0.0243 0.0171 0.0181 0.1114 0.0971 0.0816 0.0745 0.0690 free energy = -0.214918942370E+02 energy without entropy= -0.209349154793E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) : 0.1701167E-04 (-0.1816975E-04) number of electron 63.9999960 magnetization augmentation part -0.5529745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3452 2.3676 0.8644 0.8644 0.5704 0.2410 0.1729 0.1374 0.1374 0.0278 0.0243 0.0171 0.0181 0.1053 0.0943 0.0819 0.0746 0.0691 free energy = -0.214918772253E+02 energy without entropy= -0.209343433071E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 19) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) : 0.1124588E-04 (-0.6795770E-05) number of electron 63.9999960 magnetization augmentation part -0.5530997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3494 2.4026 0.9084 0.9084 0.5688 0.3059 0.2492 0.1703 0.1437 0.0278 0.0243 0.0171 0.0181 0.1197 0.1044 0.0948 0.0814 0.0746 0.0691 free energy = -0.214918659794E+02 energy without entropy= -0.209346909269E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 20) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.2867318E-05 (-0.1901069E-05) number of electron 63.9999960 magnetization augmentation part -0.5530997 magnetization free energy = -0.214918688467E+02 energy without entropy= -0.209347721324E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8041 2 -74.0179 3 -73.9777 4 -96.2023 5 -95.7067 6 -96.1354 7 -96.0910 8 -96.3570 9 -95.6574 10 -78.8822 11 -40.7853 12 -40.5081 13 -41.0820 14 -40.5852 15 -40.2474 16 -40.4386 17 -40.5627 18 -40.7115 19 -40.7546 20 -40.5739 21 -40.6603 22 -40.6191 23 -40.6773 24 -40.6502 25 -40.4937 26 -40.2500 27 -40.6639 28 -40.3927 29 -40.1118 E-fermi : -4.7826 XC(G=0): -3.4135 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6345 2.00000 2 -16.2700 2.00000 3 -16.2598 2.00000 4 -16.2153 2.00000 5 -12.5944 2.00000 6 -12.3668 2.00000 7 -11.7325 2.00000 8 -11.7159 2.00000 9 -11.6651 2.00000 10 -11.5914 2.00000 11 -7.2495 2.00000 12 -7.0087 2.00000 13 -5.3109 2.00120 14 -5.2610 2.00370 15 -5.2229 2.00790 16 -5.0991 2.04773 17 -5.0944 2.04989 18 -5.0736 2.05918 19 -5.0276 2.07092 20 -5.0048 2.06629 21 -4.9652 2.02719 22 -4.9403 1.97410 23 -4.9206 1.91282 24 -4.8951 1.80529 25 -4.8839 1.74739 26 -4.8654 1.63866 27 -4.8468 1.51406 28 -4.8342 1.42098 29 -4.8150 1.27055 30 -4.8073 1.20771 31 -4.7995 1.14301 32 -4.7925 1.08430 33 -4.7746 0.93234 34 -4.7590 0.80191 35 -4.7557 0.77474 36 -4.7424 0.66731 37 -4.7207 0.50330 38 -4.6957 0.33617 39 -4.6887 0.29458 40 -4.6716 0.20252 41 -4.6709 0.19915 42 -4.6576 0.13849 43 -4.6407 0.07374 44 -4.6280 0.03441 45 -4.6173 0.00705 46 -4.5984 -0.02971 47 -4.5865 -0.04590 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6344 2.00000 2 -16.2699 2.00000 3 -16.2597 2.00000 4 -16.2152 2.00000 5 -12.5943 2.00000 6 -12.3668 2.00000 7 -11.7325 2.00000 8 -11.7159 2.00000 9 -11.6651 2.00000 10 -11.5915 2.00000 11 -7.2495 2.00000 12 -7.0087 2.00000 13 -5.3430 2.00054 14 -5.2688 2.00313 15 -5.1538 2.02473 16 -5.1373 2.03092 17 -5.1172 2.03944 18 -5.0415 2.06955 19 -5.0316 2.07079 20 -4.9769 2.04384 21 -4.9490 1.99556 22 -4.9311 1.94775 23 -4.9250 1.92818 24 -4.9093 1.86900 25 -4.8770 1.70875 26 -4.8670 1.64899 27 -4.8459 1.50720 28 -4.8341 1.42024 29 -4.8189 1.30216 30 -4.8054 1.19160 31 -4.8023 1.16621 32 -4.7877 1.04328 33 -4.7697 0.89142 34 -4.7526 0.74927 35 -4.7493 0.72300 36 -4.7390 0.64092 37 -4.7298 0.57011 38 -4.7206 0.50252 39 -4.7111 0.43594 40 -4.6952 0.33286 41 -4.6672 0.18132 42 -4.6603 0.15012 43 -4.6293 0.03816 44 -4.6195 0.01230 45 -4.6161 0.00419 46 -4.6021 -0.02364 47 -4.5790 -0.05373 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6344 2.00000 2 -16.2699 2.00000 3 -16.2597 2.00000 4 -16.2152 2.00000 5 -12.5943 2.00000 6 -12.3668 2.00000 7 -11.7325 2.00000 8 -11.7160 2.00000 9 -11.6651 2.00000 10 -11.5915 2.00000 11 -7.2495 2.00000 12 -7.0087 2.00000 13 -5.3122 2.00117 14 -5.2502 2.00463 15 -5.2016 2.01162 16 -5.1626 2.02179 17 -5.0898 2.05203 18 -5.0677 2.06159 19 -5.0335 2.07065 20 -4.9848 2.05249 21 -4.9694 2.03380 22 -4.9380 1.96802 23 -4.9109 1.87572 24 -4.8906 1.78269 25 -4.8748 1.69620 26 -4.8655 1.63944 27 -4.8584 1.59343 28 -4.8322 1.40633 29 -4.8150 1.27059 30 -4.8055 1.19263 31 -4.7969 1.12090 32 -4.7821 0.99570 33 -4.7664 0.86402 34 -4.7574 0.78915 35 -4.7468 0.70288 36 -4.7308 0.57761 37 -4.7202 0.49983 38 -4.7173 0.47930 39 -4.7078 0.41363 40 -4.6752 0.22057 41 -4.6675 0.18270 42 -4.6483 0.10125 43 -4.6382 0.06537 44 -4.6205 0.01468 45 -4.6153 0.00240 46 -4.6095 -0.00982 47 -4.5863 -0.04611 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6343 2.00000 2 -16.2699 2.00000 3 -16.2597 2.00000 4 -16.2152 2.00000 5 -12.5943 2.00000 6 -12.3668 2.00000 7 -11.7325 2.00000 8 -11.7159 2.00000 9 -11.6651 2.00000 10 -11.5915 2.00000 11 -7.2495 2.00000 12 -7.0086 2.00000 13 -5.3315 2.00072 14 -5.2718 2.00293 15 -5.2026 2.01142 16 -5.1252 2.03595 17 -5.0702 2.06060 18 -5.0476 2.06822 19 -5.0420 2.06946 20 -4.9863 2.05393 21 -4.9590 2.01640 22 -4.9287 1.94017 23 -4.9160 1.89586 24 -4.8955 1.80726 25 -4.8714 1.67603 26 -4.8605 1.60749 27 -4.8484 1.52526 28 -4.8288 1.37968 29 -4.8188 1.30097 30 -4.8052 1.19031 31 -4.8027 1.16917 32 -4.7866 1.03441 33 -4.7758 0.94243 34 -4.7621 0.82801 35 -4.7545 0.76473 36 -4.7418 0.66323 37 -4.7244 0.53040 38 -4.7145 0.45966 39 -4.7033 0.38375 40 -4.6959 0.33727 41 -4.6811 0.25208 42 -4.6563 0.13274 43 -4.6435 0.08358 44 -4.6331 0.04949 45 -4.6233 0.02182 46 -4.5844 -0.04826 47 -4.5618 -0.06565 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.695 -0.322 -0.011 -0.007 0.017 0.001 0.001 -0.003 -0.322 0.041 0.010 0.004 -0.010 -0.000 -0.000 0.001 -0.011 0.010 1.016 0.027 0.012 -0.001 -0.001 -0.000 -0.007 0.004 0.027 1.001 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.001 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -243.88752 -173.17922 -343.08839 -38.11447 -12.75858 1.67029 Hartree 322.35510 404.36982 263.41305 -27.74927 -12.46133 11.30034 E(xc) -193.33393 -193.25063 -193.38475 0.01070 -0.07057 -0.03914 Local -713.74601 -864.54354 -541.61321 69.58798 25.29858 -4.90528 n-local 173.78904 167.88474 163.49031 -1.42294 0.39698 -3.59538 augment -34.93039 -33.59286 -32.32991 0.29641 -0.04166 0.94470 Kinetic 667.56095 668.70878 663.91343 -2.95326 0.95831 -4.57437 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7234664 -18.1336211 -14.1301738 -0.3448536 1.3217127 0.8011594 in kB -12.4046105 -13.4505910 -10.4810390 -0.2557947 0.9803787 0.5942590 external PRESSURE = -12.1120802 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.157E+01 -.410E+01 -.112E+02 0.181E+01 0.413E+01 0.591E-01 -.283E+00 -.939E-02 0.202E-02 -.118E-02 0.423E-02 0.105E+02 -.668E+00 -.421E+01 -.106E+02 0.795E+00 0.405E+01 0.150E+00 -.673E-01 0.219E+00 0.375E-02 0.481E-02 -.725E-02 -.301E+02 -.811E+01 -.966E+00 0.301E+02 0.840E+01 0.803E+00 -.109E-01 -.307E+00 0.188E+00 -.427E-02 0.496E-02 0.585E-03 0.301E+00 0.486E+01 -.214E+00 -.467E+00 -.465E+01 0.589E+00 0.149E+00 -.240E+00 -.460E+00 -.275E-02 -.829E-03 -.621E-02 0.361E+01 0.167E+02 -.434E+01 -.644E+01 -.185E+02 0.573E+01 0.280E+01 0.187E+01 -.143E+01 -.524E-02 -.513E-02 0.132E-02 -.663E+01 -.182E+01 -.475E+01 0.669E+01 0.176E+01 0.452E+01 0.851E-02 0.815E-01 0.280E+00 0.579E-02 -.267E-02 -.133E-02 -.759E+01 0.387E+01 0.887E-01 0.779E+01 -.414E+01 0.391E+00 -.248E+00 0.327E+00 -.617E+00 -.185E-02 0.151E-02 -.504E-02 0.407E+01 0.302E+01 0.877E+00 -.413E+01 -.288E+01 -.825E+00 0.118E+00 -.181E+00 -.827E-01 0.228E-02 0.585E-03 -.593E-04 0.312E+02 -.159E+02 0.354E+01 -.339E+02 0.174E+02 -.257E+01 0.266E+01 -.151E+01 -.968E+00 0.507E-02 0.774E-04 0.898E-02 0.136E+01 0.819E+01 0.483E+01 -.956E+00 -.796E+01 -.466E+01 -.429E+00 -.226E+00 -.169E+00 -.939E-02 0.982E-02 0.855E-02 -.836E+01 0.555E+01 0.808E+01 0.107E+02 -.749E+01 -.875E+01 -.231E+01 0.190E+01 0.645E+00 0.149E-02 0.654E-03 0.282E-02 -.288E+01 -.108E+01 0.145E+01 0.285E+01 0.108E+01 -.144E+01 -.142E-01 0.203E-01 -.178E-01 -.870E-03 -.342E-03 0.243E-02 -.195E+02 -.349E+01 0.533E+01 0.220E+02 0.466E+01 -.610E+01 -.257E+01 -.115E+01 0.768E+00 -.120E-02 -.126E-02 0.247E-03 0.195E+01 -.275E-02 -.100E+01 -.188E+01 -.759E-01 0.108E+01 -.127E-01 0.101E-01 -.126E-01 -.100E-02 0.221E-02 -.146E-02 -.165E+01 -.170E+01 0.116E+01 0.160E+01 0.180E+01 -.120E+01 0.121E-01 0.454E-01 0.626E-01 0.127E-02 -.557E-03 0.153E-02 -.517E+01 -.440E+01 0.143E+01 0.515E+01 0.432E+01 -.143E+01 -.271E-01 0.102E+00 -.156E-01 -.111E-02 0.805E-03 0.143E-02 -.257E+01 -.136E+01 -.298E+01 0.258E+01 0.133E+01 0.297E+01 0.477E-03 -.380E-02 0.424E-01 -.190E-03 0.104E-02 -.225E-02 0.221E+01 -.633E+00 -.218E+01 -.219E+01 0.577E+00 0.217E+01 -.166E-01 0.249E-01 -.679E-02 -.330E-03 0.111E-02 -.124E-02 0.625E+01 0.526E+00 0.254E+00 -.622E+01 -.575E+00 -.246E+00 -.121E-01 0.176E-01 -.194E-01 0.626E-03 0.227E-03 0.189E-02 0.283E+01 -.213E+00 -.194E+01 -.288E+01 0.240E+00 0.187E+01 -.206E-01 -.281E-01 0.573E-02 -.594E-03 -.924E-03 -.143E-02 -.875E+00 -.714E+00 0.700E+00 0.853E+00 0.741E+00 -.704E+00 -.805E-02 -.295E-01 0.360E-02 0.114E-02 0.312E-03 0.846E-03 0.189E+01 -.609E+00 0.136E+01 -.188E+01 0.529E+00 -.133E+01 0.559E-02 -.144E-02 -.454E-02 -.626E-03 -.307E-03 0.375E-03 0.154E+01 -.181E+01 -.310E+01 -.159E+01 0.175E+01 0.304E+01 0.288E-01 0.362E-01 0.897E-02 0.263E-03 0.259E-02 -.312E-02 0.308E+01 0.624E+00 -.231E+01 -.302E+01 -.612E+00 0.221E+01 -.314E-01 -.405E-01 0.534E-02 -.519E-03 -.351E-02 -.164E-02 0.532E+01 0.360E+00 0.992E+00 -.524E+01 -.406E+00 -.894E+00 0.140E-01 0.340E-01 -.498E-01 -.662E-03 -.344E-03 -.341E-02 -.139E+01 0.715E+00 -.578E+00 0.146E+01 -.754E+00 0.677E+00 0.361E-02 0.872E-01 0.145E-01 -.366E-03 0.137E-02 -.324E-02 -.177E+01 -.135E+01 -.263E+01 0.173E+01 0.143E+01 0.260E+01 -.171E-01 -.394E-01 0.319E-01 -.307E-04 -.106E-02 -.188E-02 0.492E+01 -.886E+00 0.379E+01 -.490E+01 0.951E+00 -.378E+01 0.163E-01 -.362E-01 0.309E-01 -.680E-04 -.454E-03 0.261E-02 -.393E+01 0.153E+01 0.294E+01 0.398E+01 -.153E+01 -.292E+01 -.315E-01 -.358E-01 0.499E-02 -.362E-03 -.384E-03 0.289E-03 ----------------------------------------------------------------------------------------------- -.241E+00 -.395E+00 0.155E+01 -.888E-15 -.733E-14 0.311E-14 0.251E+00 0.379E+00 -.155E+01 -.772E-02 0.131E-01 -.141E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37859 12.30569 6.14150 -0.021063 -0.036036 0.024947 14.51359 7.14767 9.88798 -0.001699 0.064582 0.052199 6.59986 5.37769 5.21710 -0.052736 -0.003587 0.025929 1.83587 3.41875 11.31326 -0.020290 -0.024526 -0.091695 4.26899 1.08790 5.26018 -0.038161 0.005177 -0.036688 7.78036 2.89733 10.65951 0.073390 0.027350 0.054611 4.66864 -0.73617 11.55359 -0.042981 0.055486 -0.142539 10.19569 0.02269 6.63633 0.057654 -0.042415 -0.030853 0.05292 8.49128 3.81984 0.001641 0.010416 0.017560 2.75316 5.43861 4.32258 -0.030874 0.010188 0.018520 1.21376 7.54951 3.47244 0.077786 -0.037910 -0.021700 7.96870 7.90640 1.73976 -0.043451 0.025518 -0.006737 5.63289 1.68717 4.86002 -0.046807 0.010504 0.001882 12.02339 12.26903 11.73257 0.056198 -0.066172 0.062300 1.69991 8.64995 0.35175 -0.038291 0.138736 0.023189 4.53335 8.74876 4.03518 -0.046105 0.022554 -0.008354 3.70754 7.25996 8.42210 0.006475 -0.033143 0.038621 10.46984 8.86524 10.51469 -0.002709 -0.030074 -0.017476 14.31677 4.23731 5.33865 0.023013 -0.030963 -0.010190 13.06565 2.82934 8.52608 -0.070460 -0.001895 -0.059181 10.50382 4.98536 6.13745 -0.028967 -0.002121 0.000142 11.92760 3.05648 2.45943 0.012324 -0.081944 0.023651 -0.10479 10.94430 9.74379 -0.018848 -0.022084 -0.050167 11.39295 5.17852 10.64621 0.028964 -0.031716 -0.099374 12.53813 8.16758 6.92969 0.098886 -0.012306 0.044398 7.04602 9.92173 8.39553 0.079121 0.048831 0.110806 7.67934 6.82686 8.91663 -0.062794 0.043613 -0.005799 12.75844 -0.76767 3.13738 0.038923 0.029374 0.049788 8.05840 1.72160 3.10574 0.011862 -0.035438 0.032209 ----------------------------------------------------------------------------------- total drift: 0.002919 -0.003357 0.003878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4918688467 eV energy without entropy= -20.9347721324 energy(sigma->0) = -21.30616994 d Force = 0.4460592E-01[ 0.475E-01, 0.417E-01] d Energy = 0.4460555E-01 0.374E-06 d Force =-0.1376862E+01[-0.142E+01,-0.133E+01] d Ewald =-0.1376764E+01-0.976E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.959E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 186.8341 eigenvalue spectrum of G is941.6780379.0625379.0625387.3877184.6178 37.2812 37.2812 21.4631 5.5052 15.0231 15.0231 9.8910 15.5674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.7539566E-02 (-0.4692913E+00) number of electron 63.9999957 magnetization augmentation part -0.5570073 magnetization free energy = -0.214843264132E+02 energy without entropy= -0.209309011181E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.5785572E-01 (-0.2218392E-01) number of electron 63.9999957 magnetization augmentation part -0.4087250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0328 0.0328 free energy = -0.215421821321E+02 energy without entropy= -0.210392900234E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.4236306E-01 (-0.1979648E-01) number of electron 63.9999956 magnetization augmentation part -0.5482796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0620 0.1026 0.0214 free energy = -0.214998190694E+02 energy without entropy= -0.209488418262E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 4) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3383991E-02 (-0.7715626E-02) number of electron 63.9999956 magnetization augmentation part -0.6565539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0936 0.2327 0.0293 0.0187 free energy = -0.215032030606E+02 energy without entropy= -0.209339846907E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1089485E-01 (-0.5271360E-02) number of electron 63.9999958 magnetization augmentation part -0.5411374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1048 0.3161 0.0564 0.0282 0.0184 free energy = -0.214923082133E+02 energy without entropy= -0.209466829209E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1130635E-01 (-0.5022716E-02) number of electron 63.9999954 magnetization augmentation part -0.5240115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1402 0.5288 0.1052 0.0297 0.0177 0.0198 free energy = -0.215036145633E+02 energy without entropy= -0.209636449743E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 7) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) : 0.1090504E-01 (-0.3701820E-02) number of electron 63.9999957 magnetization augmentation part -0.5781906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1317 0.5713 0.1123 0.0408 0.0287 0.0196 0.0177 free energy = -0.214927095238E+02 energy without entropy= -0.209253037928E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 8) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.4052654E-02 (-0.2468637E-02) number of electron 63.9999957 magnetization augmentation part -0.5348107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1334 0.6204 0.1398 0.0873 0.0295 0.0209 0.0189 0.0173 free energy = -0.214967621776E+02 energy without entropy= -0.209555428488E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 9) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.5166307E-02 (-0.1207985E-02) number of electron 63.9999957 magnetization augmentation part -0.5493411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1369 0.5676 0.2333 0.1231 0.0850 0.0294 0.0209 0.0188 0.0173 free energy = -0.214915958710E+02 energy without entropy= -0.209394180004E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 10) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1527130E-02 (-0.2235014E-03) number of electron 63.9999957 magnetization augmentation part -0.5515461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1984 0.6817 0.6817 0.1448 0.1078 0.0831 0.0294 0.0209 0.0188 0.0173 free energy = -0.214931230012E+02 energy without entropy= -0.209400174066E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1469159E-03 (-0.1464485E-03) number of electron 63.9999957 magnetization augmentation part -0.5523686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2508 0.9766 0.9766 0.1594 0.1314 0.0963 0.0809 0.0294 0.0209 0.0188 0.0173 free energy = -0.214932699171E+02 energy without entropy= -0.209387132012E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 12) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.2095069E-03 (-0.1059119E-03) number of electron 63.9999957 magnetization augmentation part -0.5513586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2772 1.1563 1.1563 0.2159 0.1591 0.1090 0.0879 0.0778 0.0294 0.0209 0.0173 0.0188 free energy = -0.214930604102E+02 energy without entropy= -0.209399542055E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 13) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1730339E-04 (-0.5777358E-04) number of electron 63.9999957 magnetization augmentation part -0.5530932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3101 1.7353 1.0068 0.3458 0.1709 0.1234 0.0966 0.0843 0.0720 0.0294 0.0209 0.0173 0.0188 free energy = -0.214930777136E+02 energy without entropy= -0.209390928767E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 14) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) : 0.3478722E-05 (-0.3320720E-04) number of electron 63.9999957 magnetization augmentation part -0.5514281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3172 1.9724 0.9569 0.3927 0.2047 0.1398 0.1225 0.0955 0.0827 0.0700 0.0294 0.0209 0.0173 0.0188 free energy = -0.214930742349E+02 energy without entropy= -0.209402275557E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 15) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.8007141E-05 (-0.2068780E-04) number of electron 63.9999957 magnetization augmentation part -0.5523749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3214 2.1067 0.9206 0.4114 0.3350 0.1569 0.1301 0.0294 0.0209 0.0173 0.0188 0.1099 0.0912 0.0823 0.0696 free energy = -0.214930822420E+02 energy without entropy= -0.209392550045E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 16) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) :-0.5071730E-05 (-0.1520687E-04) number of electron 63.9999957 magnetization augmentation part -0.5524255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3219 2.1834 0.8861 0.4534 0.4534 0.1562 0.1562 0.1191 0.0294 0.0209 0.0173 0.0188 0.0978 0.0836 0.0836 0.0694 free energy = -0.214930873138E+02 energy without entropy= -0.209396109969E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 17) --------------------------------------- eigenvalue-minimisations : 247 total energy-change (2. order) : 0.1499317E-04 (-0.9935539E-05) number of electron 63.9999957 magnetization augmentation part -0.5534686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3269 2.2503 0.7792 0.6715 0.4822 0.2297 0.1693 0.0294 0.0209 0.0173 0.0188 0.1268 0.1138 0.0947 0.0827 0.0692 0.0753 free energy = -0.214930723206E+02 energy without entropy= -0.209388616400E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 18) --------------------------------------- eigenvalue-minimisations : 295 total energy-change (2. order) :-0.3509030E-05 (-0.4895788E-05) number of electron 63.9999957 magnetization augmentation part -0.5534686 magnetization free energy = -0.214930758296E+02 energy without entropy= -0.209393251681E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8067 2 -74.0191 3 -73.9801 4 -96.2050 5 -95.7092 6 -96.1341 7 -96.0907 8 -96.3606 9 -95.6578 10 -78.8835 11 -40.7904 12 -40.5116 13 -41.0903 14 -40.5810 15 -40.2465 16 -40.4428 17 -40.5651 18 -40.7147 19 -40.7561 20 -40.5736 21 -40.6592 22 -40.6205 23 -40.6853 24 -40.6492 25 -40.4932 26 -40.2432 27 -40.6631 28 -40.3932 29 -40.1175 E-fermi : -4.7836 XC(G=0): -3.4135 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6353 2.00000 2 -16.2710 2.00000 3 -16.2611 2.00000 4 -16.2164 2.00000 5 -12.6010 2.00000 6 -12.3700 2.00000 7 -11.7331 2.00000 8 -11.7169 2.00000 9 -11.6653 2.00000 10 -11.5911 2.00000 11 -7.2531 2.00000 12 -7.0108 2.00000 13 -5.3077 2.00133 14 -5.2593 2.00392 15 -5.2236 2.00795 16 -5.1034 2.04622 17 -5.0947 2.05024 18 -5.0749 2.05910 19 -5.0274 2.07090 20 -5.0062 2.06646 21 -4.9655 2.02594 22 -4.9420 1.97598 23 -4.9223 1.91526 24 -4.8964 1.80617 25 -4.8839 1.74186 26 -4.8679 1.64814 27 -4.8484 1.51776 28 -4.8352 1.42060 29 -4.8158 1.26883 30 -4.8089 1.21256 31 -4.8015 1.15054 32 -4.7938 1.08636 33 -4.7758 0.93359 34 -4.7595 0.79793 35 -4.7565 0.77255 36 -4.7431 0.66507 37 -4.7218 0.50387 38 -4.6960 0.33137 39 -4.6886 0.28786 40 -4.6721 0.20001 41 -4.6714 0.19671 42 -4.6580 0.13548 43 -4.6411 0.07182 44 -4.6281 0.03177 45 -4.6190 0.00856 46 -4.5999 -0.02897 47 -4.5871 -0.04643 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6352 2.00000 2 -16.2710 2.00000 3 -16.2611 2.00000 4 -16.2164 2.00000 5 -12.6010 2.00000 6 -12.3700 2.00000 7 -11.7331 2.00000 8 -11.7169 2.00000 9 -11.6653 2.00000 10 -11.5912 2.00000 11 -7.2530 2.00000 12 -7.0107 2.00000 13 -5.3408 2.00059 14 -5.2676 2.00329 15 -5.1555 2.02451 16 -5.1399 2.03030 17 -5.1161 2.04040 18 -5.0423 2.06959 19 -5.0305 2.07089 20 -4.9788 2.04493 21 -4.9505 1.99659 22 -4.9314 1.94563 23 -4.9266 1.93014 24 -4.9122 1.87674 25 -4.8779 1.70812 26 -4.8676 1.64581 27 -4.8484 1.51786 28 -4.8350 1.41920 29 -4.8201 1.30334 30 -4.8080 1.20434 31 -4.8041 1.17242 32 -4.7888 1.04353 33 -4.7704 0.88813 34 -4.7538 0.75064 35 -4.7504 0.72328 36 -4.7388 0.63142 37 -4.7304 0.56669 38 -4.7210 0.49758 39 -4.7123 0.43681 40 -4.6948 0.32446 41 -4.6681 0.18081 42 -4.6602 0.14499 43 -4.6293 0.03519 44 -4.6213 0.01413 45 -4.6167 0.00328 46 -4.6035 -0.02301 47 -4.5799 -0.05393 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6352 2.00000 2 -16.2710 2.00000 3 -16.2611 2.00000 4 -16.2164 2.00000 5 -12.6010 2.00000 6 -12.3700 2.00000 7 -11.7331 2.00000 8 -11.7169 2.00000 9 -11.6653 2.00000 10 -11.5911 2.00000 11 -7.2531 2.00000 12 -7.0107 2.00000 13 -5.3090 2.00129 14 -5.2492 2.00483 15 -5.2023 2.01168 16 -5.1623 2.02220 17 -5.0929 2.05109 18 -5.0681 2.06184 19 -5.0359 2.07052 20 -4.9857 2.05238 21 -4.9703 2.03359 22 -4.9383 1.96602 23 -4.9137 1.88261 24 -4.8918 1.78376 25 -4.8761 1.69763 26 -4.8654 1.63245 27 -4.8593 1.59267 28 -4.8331 1.40527 29 -4.8171 1.27946 30 -4.8074 1.20007 31 -4.7981 1.12207 32 -4.7837 1.00117 33 -4.7666 0.85704 34 -4.7584 0.78822 35 -4.7475 0.70024 36 -4.7327 0.58426 37 -4.7206 0.49533 38 -4.7183 0.47850 39 -4.7083 0.40981 40 -4.6758 0.21822 41 -4.6685 0.18276 42 -4.6489 0.09931 43 -4.6393 0.06569 44 -4.6218 0.01543 45 -4.6133 -0.00425 46 -4.6116 -0.00774 47 -4.5882 -0.04518 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6351 2.00000 2 -16.2710 2.00000 3 -16.2610 2.00000 4 -16.2164 2.00000 5 -12.6009 2.00000 6 -12.3700 2.00000 7 -11.7331 2.00000 8 -11.7169 2.00000 9 -11.6653 2.00000 10 -11.5912 2.00000 11 -7.2530 2.00000 12 -7.0107 2.00000 13 -5.3282 2.00081 14 -5.2732 2.00291 15 -5.2021 2.01172 16 -5.1257 2.03617 17 -5.0724 2.06011 18 -5.0465 2.06872 19 -5.0425 2.06955 20 -4.9873 2.05391 21 -4.9623 2.02056 22 -4.9298 1.94034 23 -4.9184 1.90079 24 -4.8949 1.79927 25 -4.8715 1.67041 26 -4.8629 1.61619 27 -4.8501 1.52979 28 -4.8300 1.38132 29 -4.8210 1.31005 30 -4.8070 1.19663 31 -4.8035 1.16743 32 -4.7876 1.03341 33 -4.7756 0.93196 34 -4.7635 0.83102 35 -4.7549 0.76010 36 -4.7428 0.66277 37 -4.7262 0.53574 38 -4.7148 0.45415 39 -4.7037 0.38006 40 -4.6967 0.33618 41 -4.6817 0.24955 42 -4.6566 0.12962 43 -4.6462 0.08954 44 -4.6327 0.04505 45 -4.6247 0.02270 46 -4.5847 -0.04911 47 -4.5627 -0.06570 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.694 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.010 0.003 -0.010 -0.000 -0.000 0.000 -0.011 0.010 1.016 0.028 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.028 1.001 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.027 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -244.52124 -172.64539 -342.52490 -38.41048 -13.25547 1.47035 Hartree 321.81039 404.82645 263.81742 -27.99734 -12.82633 10.99623 E(xc) -193.33564 -193.25038 -193.38475 0.01082 -0.07000 -0.03844 Local -712.63021 -865.58192 -542.52177 70.12274 26.19232 -4.43944 n-local 173.83084 167.91576 163.50221 -1.43577 0.36363 -3.58262 augment -34.94036 -33.59786 -32.32982 0.29811 -0.03299 0.94208 Kinetic 667.59179 668.71954 663.81765 -2.92397 0.96393 -4.56181 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7251429 -18.1445175 -14.1546760 -0.3358976 1.3350905 0.7863510 in kB -12.4058541 -13.4586734 -10.4992134 -0.2491516 0.9903017 0.5832749 external PRESSURE = -12.1212470 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+02 -.168E+01 -.394E+01 -.109E+02 0.193E+01 0.395E+01 0.450E-01 -.301E+00 0.275E-01 -.886E-03 0.646E-02 -.478E-02 0.106E+02 -.557E+00 -.436E+01 -.107E+02 0.686E+00 0.419E+01 0.175E+00 -.543E-01 0.215E+00 0.225E-02 -.302E-02 0.209E-02 -.301E+02 -.816E+01 -.808E+00 0.300E+02 0.846E+01 0.652E+00 -.534E-02 -.306E+00 0.187E+00 -.893E-02 0.504E-02 -.484E-02 0.292E+00 0.483E+01 -.531E+00 -.449E+00 -.462E+01 0.906E+00 0.142E+00 -.230E+00 -.476E+00 -.107E-01 0.239E-02 0.220E-02 0.372E+01 0.167E+02 -.426E+01 -.655E+01 -.185E+02 0.563E+01 0.279E+01 0.185E+01 -.141E+01 -.104E-01 -.142E-02 -.129E-02 -.669E+01 -.188E+01 -.492E+01 0.677E+01 0.184E+01 0.471E+01 -.249E-01 0.547E-01 0.264E+00 0.662E-02 -.715E-04 -.149E-02 -.763E+01 0.392E+01 -.603E-01 0.782E+01 -.421E+01 0.525E+00 -.226E+00 0.354E+00 -.617E+00 -.788E-02 -.304E-02 0.389E-02 0.425E+01 0.303E+01 0.934E+00 -.433E+01 -.290E+01 -.904E+00 0.129E+00 -.176E+00 -.455E-01 0.699E-02 0.560E-02 -.213E-02 0.311E+02 -.158E+02 0.386E+01 -.338E+02 0.174E+02 -.288E+01 0.266E+01 -.149E+01 -.957E+00 0.634E-02 -.527E-02 -.294E-02 0.148E+01 0.816E+01 0.503E+01 -.107E+01 -.791E+01 -.485E+01 -.426E+00 -.241E+00 -.161E+00 -.162E-01 0.337E-02 -.203E-03 -.840E+01 0.567E+01 0.793E+01 0.108E+02 -.761E+01 -.858E+01 -.232E+01 0.191E+01 0.625E+00 0.263E-02 -.263E-02 0.517E-03 -.288E+01 -.109E+01 0.148E+01 0.285E+01 0.109E+01 -.147E+01 -.140E-01 0.201E-01 -.173E-01 -.374E-03 -.139E-03 0.191E-02 -.195E+02 -.346E+01 0.540E+01 0.221E+02 0.463E+01 -.618E+01 -.258E+01 -.115E+01 0.775E+00 -.201E-02 -.120E-03 0.331E-03 0.197E+01 -.224E-01 -.111E+01 -.190E+01 -.601E-01 0.117E+01 -.131E-01 0.101E-01 -.137E-01 0.213E-02 0.245E-02 0.228E-02 -.167E+01 -.168E+01 0.112E+01 0.162E+01 0.177E+01 -.116E+01 0.114E-01 0.453E-01 0.631E-01 -.157E-02 -.328E-03 0.231E-02 -.516E+01 -.442E+01 0.146E+01 0.515E+01 0.434E+01 -.145E+01 -.268E-01 0.101E+00 -.156E-01 -.300E-02 -.164E-03 0.237E-05 -.261E+01 -.138E+01 -.298E+01 0.262E+01 0.135E+01 0.298E+01 0.398E-03 -.492E-02 0.429E-01 -.186E-02 0.205E-03 -.225E-02 0.221E+01 -.596E+00 -.221E+01 -.220E+01 0.541E+00 0.220E+01 -.167E-01 0.247E-01 -.692E-02 0.198E-02 0.205E-04 0.611E-03 0.626E+01 0.530E+00 0.283E+00 -.622E+01 -.577E+00 -.279E+00 -.122E-01 0.174E-01 -.199E-01 0.272E-03 -.700E-05 -.180E-02 0.286E+01 -.283E+00 -.195E+01 -.291E+01 0.304E+00 0.189E+01 -.198E-01 -.283E-01 0.704E-02 0.554E-03 0.122E-02 -.173E-02 -.912E+00 -.765E+00 0.697E+00 0.882E+00 0.784E+00 -.703E+00 -.854E-02 -.311E-01 0.372E-02 0.391E-02 -.428E-03 -.126E-02 0.190E+01 -.606E+00 0.144E+01 -.190E+01 0.530E+00 -.140E+01 0.619E-02 -.112E-02 -.310E-02 0.275E-02 0.382E-03 0.155E-03 0.153E+01 -.182E+01 -.322E+01 -.158E+01 0.176E+01 0.314E+01 0.289E-01 0.356E-01 0.711E-02 -.110E-03 0.794E-03 0.136E-02 0.306E+01 0.596E+00 -.233E+01 -.300E+01 -.586E+00 0.223E+01 -.311E-01 -.406E-01 0.526E-02 0.255E-02 -.183E-02 0.128E-02 0.537E+01 0.436E+00 0.100E+01 -.528E+01 -.469E+00 -.905E+00 0.136E-01 0.352E-01 -.500E-01 0.113E-02 -.292E-02 -.192E-02 -.138E+01 0.778E+00 -.589E+00 0.146E+01 -.804E+00 0.684E+00 0.398E-02 0.889E-01 0.136E-01 -.483E-03 -.132E-04 -.190E-02 -.178E+01 -.139E+01 -.265E+01 0.174E+01 0.146E+01 0.262E+01 -.170E-01 -.409E-01 0.321E-01 0.446E-03 0.192E-03 -.135E-02 0.494E+01 -.921E+00 0.382E+01 -.491E+01 0.984E+00 -.380E+01 0.170E-01 -.362E-01 0.306E-01 0.135E-02 0.209E-02 -.624E-03 -.392E+01 0.154E+01 0.296E+01 0.396E+01 -.154E+01 -.294E+01 -.315E-01 -.358E-01 0.491E-02 0.203E-02 0.568E-04 0.118E-03 ----------------------------------------------------------------------------------------------- -.226E+00 -.384E+00 0.150E+01 -.355E-14 -.102E-13 0.266E-14 0.253E+00 0.377E+00 -.148E+01 -.204E-01 0.888E-02 -.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37322 12.29578 6.16339 -0.027390 -0.044007 0.038723 14.52360 7.15648 9.87602 0.006627 0.071907 0.052195 6.60126 5.37920 5.21645 -0.050303 -0.003659 0.026288 1.82582 3.42541 11.29498 -0.025682 -0.019504 -0.098580 4.26996 1.08970 5.26564 -0.049482 0.004165 -0.033461 7.76699 2.88553 10.64388 0.063635 0.014182 0.051214 4.65815 -0.72588 11.55497 -0.036532 0.067101 -0.148661 10.20992 0.03441 6.65276 0.063625 -0.039821 -0.017996 0.04839 8.50137 3.81426 -0.006929 0.022671 0.019939 2.75068 5.43588 4.32626 -0.031105 0.006389 0.020008 1.20854 7.55543 3.47805 0.083549 -0.041659 -0.020592 7.96774 7.90259 1.74574 -0.044309 0.023754 -0.003880 5.63341 1.68507 4.86353 -0.030297 0.015396 -0.001518 12.02533 12.26480 11.71314 0.053720 -0.070052 0.053423 1.70086 8.64749 0.35286 -0.042280 0.138650 0.025753 4.53584 8.74337 4.03874 -0.044364 0.018786 -0.008019 3.71443 7.24832 8.42432 0.006213 -0.036545 0.039671 10.46396 8.85938 10.50827 -0.003391 -0.030593 -0.020027 14.31889 4.23484 5.33499 0.022217 -0.029903 -0.018082 13.07452 2.82408 8.53626 -0.070059 -0.006343 -0.052845 10.50015 4.96622 6.13115 -0.035419 -0.012716 -0.003801 11.93026 3.05916 2.48356 0.015068 -0.077162 0.037040 -0.10066 10.93343 9.73202 -0.018460 -0.026338 -0.064128 11.39074 5.17397 10.64417 0.027204 -0.032396 -0.100076 12.53900 8.19207 6.93229 0.102024 -0.001265 0.045722 7.04671 9.93633 8.38521 0.081226 0.062699 0.106762 7.67677 6.82164 8.91798 -0.061645 0.031314 -0.004636 12.75911 -0.76518 3.13684 0.041282 0.028822 0.047862 8.06579 1.72800 3.10922 0.011257 -0.033874 0.031702 ----------------------------------------------------------------------------------- total drift: 0.006545 0.002107 0.004654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4930758296 eV energy without entropy= -20.9393251681 energy(sigma->0) = -21.30849228 d Force = 0.1145303E-02[ 0.285E-02,-0.563E-03] d Energy = 0.1206983E-02-0.617E-04 d Force =-0.4635953E+00[-0.481E+00,-0.446E+00] d Ewald =-0.4635971E+00 0.179E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.996E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 213.0525 eigenvalue spectrum of G is783.7536783.7536463.3304463.3304163.2155163.2155 57.4839 21.3542 21.3542 5.6683 15.3358 15.3358 10.1359 15.4681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1714487E-01 (-0.1128489E+00) number of electron 63.9999949 magnetization augmentation part -0.5513727 magnetization free energy = -0.215102171900E+02 energy without entropy= -0.209583221410E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 459 total energy-change (2. order) :-0.1826036E-01 (-0.6637430E-02) number of electron 63.9999950 magnetization augmentation part -0.5803504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0234 0.0234 free energy = -0.215284775529E+02 energy without entropy= -0.209783316010E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) : 0.1785084E-01 (-0.5620853E-02) number of electron 63.9999949 magnetization augmentation part -0.5700446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0596 0.1007 0.0184 free energy = -0.215106267149E+02 energy without entropy= -0.209546421901E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 4) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3901726E-02 (-0.1705841E-02) number of electron 63.9999950 magnetization augmentation part -0.5098797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0821 0.1980 0.0303 0.0179 free energy = -0.215145284405E+02 energy without entropy= -0.209696726176E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1788820E-02 (-0.9961136E-03) number of electron 63.9999948 magnetization augmentation part -0.5490627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0945 0.2853 0.0515 0.0178 0.0234 free energy = -0.215127396207E+02 energy without entropy= -0.209647249537E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 6) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.1609862E-02 (-0.1227780E-02) number of electron 63.9999951 magnetization augmentation part -0.5957143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1338 0.5144 0.0902 0.0290 0.0170 0.0185 free energy = -0.215143494828E+02 energy without entropy= -0.209500886507E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2560724E-02 (-0.8471729E-03) number of electron 63.9999949 magnetization augmentation part -0.5473858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1525 0.6323 0.1395 0.0791 0.0288 0.0184 0.0170 free energy = -0.215117887589E+02 energy without entropy= -0.209620537660E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 8) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) :-0.6618490E-03 (-0.2535246E-03) number of electron 63.9999949 magnetization augmentation part -0.5567472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1389 0.6357 0.1499 0.0807 0.0170 0.0184 0.0287 0.0417 free energy = -0.215124506079E+02 energy without entropy= -0.209579699510E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 9) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2447280E-04 (-0.1945389E-03) number of electron 63.9999949 magnetization augmentation part -0.5472784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1453 0.5976 0.2836 0.1172 0.0786 0.0288 0.0170 0.0184 0.0213 free energy = -0.215124750807E+02 energy without entropy= -0.209624981733E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1869452E-03 (-0.8791970E-04) number of electron 63.9999949 magnetization augmentation part -0.5528795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1893 0.6455 0.6455 0.1460 0.1049 0.0761 0.0288 0.0170 0.0184 0.0212 free energy = -0.215122881355E+02 energy without entropy= -0.209591522838E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 11) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.8981195E-04 (-0.4489550E-04) number of electron 63.9999949 magnetization augmentation part -0.5507343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2644 1.0394 1.0394 0.1854 0.1244 0.0942 0.0755 0.0288 0.0170 0.0184 0.0211 free energy = -0.215123779475E+02 energy without entropy= -0.209610108223E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.8414127E-05 (-0.3579317E-04) number of electron 63.9999949 magnetization augmentation part -0.5532656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3070 1.6068 1.0500 0.2162 0.1477 0.1088 0.0871 0.0750 0.0288 0.0170 0.0184 0.0211 free energy = -0.215123695333E+02 energy without entropy= -0.209591676195E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 13) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) : 0.3355746E-04 (-0.2346221E-04) number of electron 63.9999949 magnetization augmentation part -0.5522252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3240 1.9957 0.9743 0.2634 0.1763 0.1340 0.1009 0.0829 0.0747 0.0288 0.0170 0.0184 0.0211 free energy = -0.215123359759E+02 energy without entropy= -0.209602586257E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.4426975E-05 (-0.7461998E-05) number of electron 63.9999949 magnetization augmentation part -0.5522252 magnetization free energy = -0.215123315489E+02 energy without entropy= -0.209593601799E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8065 2 -74.0198 3 -73.9805 4 -96.2060 5 -95.7093 6 -96.1356 7 -96.0878 8 -96.3631 9 -95.6532 10 -78.8849 11 -40.7870 12 -40.5107 13 -41.0891 14 -40.5811 15 -40.2464 16 -40.4451 17 -40.5650 18 -40.7145 19 -40.7594 20 -40.5724 21 -40.6589 22 -40.6238 23 -40.6865 24 -40.6499 25 -40.4912 26 -40.2447 27 -40.6633 28 -40.3965 29 -40.1155 E-fermi : -4.7838 XC(G=0): -3.4132 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6363 2.00000 2 -16.2713 2.00000 3 -16.2613 2.00000 4 -16.2165 2.00000 5 -12.6014 2.00000 6 -12.3649 2.00000 7 -11.7343 2.00000 8 -11.7170 2.00000 9 -11.6655 2.00000 10 -11.5896 2.00000 11 -7.2529 2.00000 12 -7.0073 2.00000 13 -5.3087 2.00130 14 -5.2616 2.00375 15 -5.2247 2.00783 16 -5.1041 2.04599 17 -5.0962 2.04964 18 -5.0771 2.05824 19 -5.0271 2.07089 20 -5.0067 2.06657 21 -4.9666 2.02738 22 -4.9427 1.97708 23 -4.9226 1.91543 24 -4.8976 1.81110 25 -4.8842 1.74199 26 -4.8679 1.64677 27 -4.8481 1.51382 28 -4.8350 1.41799 29 -4.8164 1.27150 30 -4.8090 1.21114 31 -4.8017 1.15030 32 -4.7936 1.08288 33 -4.7757 0.93167 34 -4.7599 0.79908 35 -4.7562 0.76895 36 -4.7432 0.66428 37 -4.7221 0.50400 38 -4.6959 0.32965 39 -4.6890 0.28867 40 -4.6730 0.20323 41 -4.6715 0.19582 42 -4.6579 0.13446 43 -4.6412 0.07126 44 -4.6285 0.03241 45 -4.6191 0.00835 46 -4.6006 -0.02824 47 -4.5871 -0.04672 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6361 2.00000 2 -16.2713 2.00000 3 -16.2613 2.00000 4 -16.2165 2.00000 5 -12.6013 2.00000 6 -12.3649 2.00000 7 -11.7343 2.00000 8 -11.7169 2.00000 9 -11.6655 2.00000 10 -11.5897 2.00000 11 -7.2528 2.00000 12 -7.0073 2.00000 13 -5.3425 2.00057 14 -5.2689 2.00321 15 -5.1565 2.02423 16 -5.1397 2.03049 17 -5.1190 2.03922 18 -5.0434 2.06943 19 -5.0313 2.07087 20 -4.9788 2.04462 21 -4.9516 1.99870 22 -4.9322 1.94733 23 -4.9266 1.92916 24 -4.9127 1.87805 25 -4.8786 1.71074 26 -4.8682 1.64820 27 -4.8486 1.51756 28 -4.8352 1.41937 29 -4.8203 1.30278 30 -4.8079 1.20190 31 -4.8045 1.17393 32 -4.7890 1.04391 33 -4.7705 0.88769 34 -4.7541 0.75110 35 -4.7503 0.72082 36 -4.7395 0.63513 37 -4.7302 0.56394 38 -4.7211 0.49708 39 -4.7127 0.43831 40 -4.6948 0.32298 41 -4.6682 0.18002 42 -4.6604 0.14482 43 -4.6297 0.03563 44 -4.6218 0.01489 45 -4.6171 0.00369 46 -4.6038 -0.02282 47 -4.5795 -0.05448 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6361 2.00000 2 -16.2713 2.00000 3 -16.2613 2.00000 4 -16.2165 2.00000 5 -12.6013 2.00000 6 -12.3649 2.00000 7 -11.7343 2.00000 8 -11.7170 2.00000 9 -11.6656 2.00000 10 -11.5896 2.00000 11 -7.2529 2.00000 12 -7.0073 2.00000 13 -5.3102 2.00126 14 -5.2510 2.00467 15 -5.2046 2.01127 16 -5.1632 2.02199 17 -5.0929 2.05117 18 -5.0698 2.06126 19 -5.0359 2.07055 20 -4.9863 2.05269 21 -4.9714 2.03477 22 -4.9389 1.96701 23 -4.9149 1.88671 24 -4.8926 1.78650 25 -4.8759 1.69501 26 -4.8657 1.63294 27 -4.8597 1.59370 28 -4.8333 1.40518 29 -4.8173 1.27907 30 -4.8073 1.19699 31 -4.7985 1.12343 32 -4.7840 1.00138 33 -4.7667 0.85581 34 -4.7581 0.78424 35 -4.7475 0.69833 36 -4.7331 0.58550 37 -4.7211 0.49698 38 -4.7185 0.47875 39 -4.7084 0.40934 40 -4.6757 0.21657 41 -4.6685 0.18140 42 -4.6485 0.09698 43 -4.6398 0.06674 44 -4.6222 0.01579 45 -4.6137 -0.00369 46 -4.6112 -0.00894 47 -4.5884 -0.04513 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6360 2.00000 2 -16.2713 2.00000 3 -16.2613 2.00000 4 -16.2165 2.00000 5 -12.6013 2.00000 6 -12.3649 2.00000 7 -11.7343 2.00000 8 -11.7170 2.00000 9 -11.6656 2.00000 10 -11.5897 2.00000 11 -7.2528 2.00000 12 -7.0072 2.00000 13 -5.3298 2.00078 14 -5.2745 2.00285 15 -5.2042 2.01135 16 -5.1256 2.03633 17 -5.0734 2.05981 18 -5.0483 2.06834 19 -5.0430 2.06950 20 -4.9878 2.05415 21 -4.9622 2.01985 22 -4.9301 1.94060 23 -4.9194 1.90399 24 -4.8962 1.80432 25 -4.8724 1.67411 26 -4.8630 1.61513 27 -4.8505 1.53077 28 -4.8305 1.38314 29 -4.8210 1.30867 30 -4.8073 1.19681 31 -4.8039 1.16892 32 -4.7883 1.03755 33 -4.7756 0.93026 34 -4.7638 0.83167 35 -4.7549 0.75816 36 -4.7431 0.66321 37 -4.7264 0.53534 38 -4.7148 0.45268 39 -4.7037 0.37838 40 -4.6967 0.33482 41 -4.6821 0.25025 42 -4.6569 0.12990 43 -4.6457 0.08688 44 -4.6330 0.04538 45 -4.6251 0.02309 46 -4.5851 -0.04894 47 -4.5627 -0.06581 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.695 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.010 0.003 -0.010 -0.000 -0.000 0.000 -0.011 0.010 1.015 0.027 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.027 1.001 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -244.58474 -171.94025 -342.59812 -38.46831 -13.27599 1.50024 Hartree 321.60672 405.69958 263.96410 -28.07800 -12.84070 11.07403 E(xc) -193.33323 -193.24897 -193.38244 0.00942 -0.07011 -0.03893 Local -712.35736 -867.14051 -542.54786 70.25925 26.25722 -4.56036 n-local 173.83624 167.91650 163.47847 -1.41715 0.35527 -3.56342 augment -34.93665 -33.59596 -32.31694 0.29708 -0.03084 0.93701 Kinetic 667.56464 668.71003 663.79747 -2.91846 0.93959 -4.54145 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7351020 -18.1302936 -14.1360385 -0.3161738 1.3344348 0.8071334 in kB -12.4132412 -13.4481229 -10.4853891 -0.2345216 0.9898154 0.5986902 external PRESSURE = -12.1155844 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+02 -.166E+01 -.398E+01 -.110E+02 0.192E+01 0.399E+01 0.447E-01 -.296E+00 0.187E-01 -.584E-02 0.221E-02 0.115E-01 0.106E+02 -.601E+00 -.436E+01 -.108E+02 0.729E+00 0.421E+01 0.174E+00 -.626E-01 0.209E+00 -.147E-01 0.403E-02 -.945E-02 -.302E+02 -.813E+01 -.802E+00 0.301E+02 0.843E+01 0.646E+00 -.415E-02 -.302E+00 0.188E+00 0.283E-01 -.797E-03 -.666E-02 0.234E+00 0.481E+01 -.642E+00 -.406E+00 -.460E+01 0.103E+01 0.146E+00 -.236E+00 -.484E+00 0.107E-02 -.508E-02 -.475E-02 0.357E+01 0.167E+02 -.417E+01 -.641E+01 -.185E+02 0.554E+01 0.278E+01 0.186E+01 -.140E+01 0.392E-02 0.824E-03 0.229E-02 -.669E+01 -.187E+01 -.493E+01 0.677E+01 0.183E+01 0.472E+01 -.204E-01 0.585E-01 0.263E+00 0.537E-02 0.248E-02 0.252E-02 -.768E+01 0.395E+01 -.125E+00 0.785E+01 -.424E+01 0.601E+00 -.212E+00 0.363E+00 -.625E+00 0.133E-01 -.102E-03 -.134E-02 0.438E+01 0.303E+01 0.919E+00 -.445E+01 -.290E+01 -.887E+00 0.130E+00 -.168E+00 -.527E-01 -.540E-03 -.161E-02 0.113E-02 0.312E+02 -.158E+02 0.387E+01 -.338E+02 0.173E+02 -.291E+01 0.266E+01 -.149E+01 -.946E+00 -.135E-01 0.517E-02 0.496E-02 0.139E+01 0.826E+01 0.507E+01 -.100E+01 -.801E+01 -.489E+01 -.432E+00 -.236E+00 -.158E+00 0.163E-01 -.157E-01 -.276E-02 -.841E+01 0.562E+01 0.796E+01 0.108E+02 -.757E+01 -.860E+01 -.232E+01 0.191E+01 0.624E+00 -.382E-02 0.591E-03 0.152E-03 -.288E+01 -.109E+01 0.148E+01 0.285E+01 0.110E+01 -.147E+01 -.140E-01 0.198E-01 -.172E-01 0.193E-02 -.677E-03 -.584E-03 -.196E+02 -.349E+01 0.539E+01 0.221E+02 0.466E+01 -.616E+01 -.258E+01 -.115E+01 0.771E+00 0.606E-02 0.692E-03 -.138E-02 0.200E+01 -.193E-01 -.106E+01 -.193E+01 -.589E-01 0.113E+01 -.126E-01 0.102E-01 -.128E-01 -.281E-02 -.635E-03 -.188E-02 -.168E+01 -.169E+01 0.114E+01 0.162E+01 0.178E+01 -.117E+01 0.106E-01 0.452E-01 0.643E-01 0.103E-02 0.942E-03 -.257E-02 -.520E+01 -.442E+01 0.148E+01 0.518E+01 0.434E+01 -.147E+01 -.271E-01 0.102E+00 -.153E-01 0.512E-02 -.126E-03 -.114E-02 -.262E+01 -.139E+01 -.300E+01 0.263E+01 0.136E+01 0.299E+01 0.526E-03 -.558E-02 0.433E-01 0.249E-02 0.137E-02 0.812E-03 0.223E+01 -.604E+00 -.221E+01 -.221E+01 0.547E+00 0.220E+01 -.167E-01 0.243E-01 -.680E-02 -.258E-02 -.520E-03 0.119E-02 0.627E+01 0.515E+00 0.288E+00 -.624E+01 -.562E+00 -.287E+00 -.122E-01 0.167E-01 -.196E-01 -.223E-02 -.919E-03 0.229E-02 0.287E+01 -.277E+00 -.195E+01 -.292E+01 0.301E+00 0.189E+01 -.201E-01 -.283E-01 0.657E-02 -.171E-02 -.108E-02 -.517E-03 -.902E+00 -.778E+00 0.701E+00 0.876E+00 0.793E+00 -.709E+00 -.869E-02 -.313E-01 0.403E-02 -.216E-02 0.164E-02 0.668E-03 0.193E+01 -.628E+00 0.145E+01 -.191E+01 0.550E+00 -.141E+01 0.618E-02 -.153E-02 -.330E-02 -.352E-02 0.300E-03 -.287E-03 0.155E+01 -.183E+01 -.319E+01 -.159E+01 0.177E+01 0.313E+01 0.289E-01 0.356E-01 0.763E-02 -.157E-02 0.127E-02 -.204E-02 0.308E+01 0.600E+00 -.233E+01 -.302E+01 -.591E+00 0.223E+01 -.312E-01 -.406E-01 0.509E-02 -.359E-02 0.664E-04 -.556E-03 0.541E+01 0.438E+00 0.987E+00 -.532E+01 -.475E+00 -.893E+00 0.147E-01 0.344E-01 -.508E-01 -.367E-02 0.205E-03 0.396E-03 -.139E+01 0.783E+00 -.588E+00 0.147E+01 -.808E+00 0.680E+00 0.383E-02 0.889E-01 0.137E-01 0.123E-02 -.152E-02 0.881E-03 -.180E+01 -.139E+01 -.266E+01 0.175E+01 0.146E+01 0.262E+01 -.169E-01 -.403E-01 0.319E-01 0.236E-02 -.907E-03 0.892E-03 0.496E+01 -.907E+00 0.383E+01 -.493E+01 0.975E+00 -.381E+01 0.166E-01 -.359E-01 0.305E-01 -.283E-02 -.126E-02 0.746E-03 -.389E+01 0.153E+01 0.295E+01 0.393E+01 -.153E+01 -.292E+01 -.311E-01 -.358E-01 0.508E-02 -.644E-03 0.551E-03 -.147E-02 ----------------------------------------------------------------------------------------------- -.276E+00 -.383E+00 0.151E+01 0.222E-14 0.933E-14 0.111E-13 0.260E+00 0.391E+00 -.151E+01 0.227E-01 -.857E-02 -.697E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37361 12.29432 6.15842 -0.026585 -0.041847 0.035226 14.52403 7.15564 9.88165 0.005655 0.069795 0.050315 6.59507 5.38083 5.22024 -0.050561 -0.001712 0.025809 1.82276 3.42552 11.28276 -0.026021 -0.023609 -0.103310 4.26410 1.08865 5.26370 -0.057593 -0.000340 -0.032566 7.77412 2.88976 10.64776 0.066892 0.017901 0.050360 4.65264 -0.71477 11.54180 -0.032410 0.070675 -0.150337 10.21598 0.03128 6.64867 0.065329 -0.034820 -0.019919 0.05109 8.50090 3.81439 -0.004115 0.021216 0.013921 2.74619 5.43741 4.32908 -0.032756 0.006890 0.020598 1.21228 7.55583 3.47883 0.083377 -0.042288 -0.017673 7.96274 7.90437 1.74676 -0.044041 0.022768 -0.002576 5.62710 1.68639 4.86356 -0.031360 0.016353 -0.001584 12.02998 12.26211 11.72691 0.055402 -0.068570 0.058975 1.69418 8.65897 0.35875 -0.046057 0.135880 0.030632 4.53238 8.74436 4.03816 -0.044710 0.021552 -0.006848 3.71697 7.24248 8.42929 0.007498 -0.038817 0.040418 10.46402 8.85485 10.50535 -0.004176 -0.033080 -0.019867 14.31937 4.22925 5.33453 0.023101 -0.031925 -0.016844 13.07121 2.82613 8.52814 -0.070781 -0.005145 -0.054856 10.49500 4.96305 6.13163 -0.036815 -0.014605 -0.002978 11.93276 3.05032 2.48921 0.015602 -0.078737 0.037177 -0.10360 10.93098 9.73256 -0.017702 -0.027666 -0.060028 11.39317 5.17413 10.63506 0.026618 -0.031866 -0.100297 12.55452 8.18620 6.92700 0.105909 -0.002085 0.043947 7.05511 9.94310 8.39420 0.079095 0.062792 0.107001 7.66914 6.82638 8.91715 -0.062269 0.034237 -0.005236 12.76487 -0.76345 3.13955 0.039933 0.031025 0.047267 8.06862 1.72392 3.11183 0.013541 -0.033970 0.033275 ----------------------------------------------------------------------------------- total drift: 0.007315 -0.001277 -0.001280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.5123315489 eV energy without entropy= -20.9593601799 energy(sigma->0) = -21.32800776 d Force = 0.1926552E-01[ 0.195E-01, 0.190E-01] d Energy = 0.1925572E-01 0.980E-05 d Force =-0.5684131E+00[-0.572E+00,-0.565E+00] d Ewald =-0.5684134E+00 0.297E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.101E-01 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 234.1895 eigenvalue spectrum of G is932.6204932.6204448.0459448.0459372.7936147.0166 97.4232 35.0210 19.4888 19.4888 5.6700 10.1023 15.2765 15.2765 13.9527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5452685E-02 (-0.1755589E+00) number of electron 63.9999950 magnetization augmentation part -0.5499233 magnetization free energy = -0.215177886606E+02 energy without entropy= -0.209661104496E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.4644401E-01 (-0.1738068E-01) number of electron 63.9999952 magnetization augmentation part -0.6558117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0228 0.0228 free energy = -0.215642326685E+02 energy without entropy= -0.209875598946E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) : 0.5197901E-01 (-0.1380052E-01) number of electron 63.9999950 magnetization augmentation part -0.5454099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0645 0.1078 0.0212 free energy = -0.215122536574E+02 energy without entropy= -0.209617389661E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1233807E-01 (-0.2299087E-02) number of electron 63.9999950 magnetization augmentation part -0.5576219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0732 0.1748 0.0248 0.0200 free energy = -0.215245917234E+02 energy without entropy= -0.209763398624E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 5) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) : 0.2774977E-02 (-0.2275377E-02) number of electron 63.9999950 magnetization augmentation part -0.5548915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1455 0.4693 0.0733 0.0216 0.0179 free energy = -0.215218167460E+02 energy without entropy= -0.209692311742E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1408697E-02 (-0.1362566E-02) number of electron 63.9999949 magnetization augmentation part -0.5234092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1323 0.5188 0.0769 0.0176 0.0217 0.0266 free energy = -0.215232254428E+02 energy without entropy= -0.209803100133E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 7) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) : 0.1486207E-02 (-0.1058356E-02) number of electron 63.9999951 magnetization augmentation part -0.5638443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1396 0.5856 0.1244 0.0696 0.0217 0.0174 0.0187 free energy = -0.215217392359E+02 energy without entropy= -0.209625257532E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1794522E-05 (-0.6349984E-03) number of electron 63.9999950 magnetization augmentation part -0.5779066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1312 0.6027 0.1540 0.0723 0.0316 0.0217 0.0185 0.0172 free energy = -0.215217410304E+02 energy without entropy= -0.209652222847E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 9) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) : 0.5809605E-03 (-0.2536213E-03) number of electron 63.9999950 magnetization augmentation part -0.5461998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1340 0.5693 0.2393 0.1064 0.0701 0.0292 0.0217 0.0184 0.0172 free energy = -0.215211600699E+02 energy without entropy= -0.209700876736E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 10) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9326663E-04 (-0.9924464E-04) number of electron 63.9999950 magnetization augmentation part -0.5538985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1772 0.5942 0.5942 0.1582 0.0924 0.0694 0.0290 0.0217 0.0184 0.0172 free energy = -0.215212533365E+02 energy without entropy= -0.209674691238E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 11) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.9253403E-04 (-0.5003721E-04) number of electron 63.9999950 magnetization augmentation part -0.5507547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2104 0.7858 0.7858 0.1718 0.1165 0.0892 0.0690 0.0290 0.0217 0.0172 0.0184 free energy = -0.215213458705E+02 energy without entropy= -0.209691418963E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 12) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) : 0.6212637E-04 (-0.3707038E-04) number of electron 63.9999950 magnetization augmentation part -0.5512815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2645 1.0789 1.0789 0.2532 0.1667 0.0969 0.0691 0.0798 0.0290 0.0217 0.0172 0.0184 free energy = -0.215212837442E+02 energy without entropy= -0.209685575263E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1463304E-06 (-0.2655795E-04) number of electron 63.9999950 magnetization augmentation part -0.5521253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3047 1.5975 1.0758 0.3500 0.1729 0.1337 0.0945 0.0690 0.0772 0.0290 0.0217 0.0172 0.0184 free energy = -0.215212838905E+02 energy without entropy= -0.209678100437E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 14) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2612422E-05 (-0.1136377E-04) number of electron 63.9999950 magnetization augmentation part -0.5516942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3088 1.8719 0.9978 0.3741 0.1849 0.1567 0.0999 0.0983 0.0690 0.0754 0.0290 0.0217 0.0172 0.0184 free energy = -0.215212865029E+02 energy without entropy= -0.209687580337E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 15) --------------------------------------- eigenvalue-minimisations : 337 total energy-change (2. order) : 0.1646537E-05 (-0.6689581E-05) number of electron 63.9999950 magnetization augmentation part -0.5516942 magnetization free energy = -0.215212848564E+02 energy without entropy= -0.209679906061E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8056 2 -74.0200 3 -73.9795 4 -96.2053 5 -95.7089 6 -96.1348 7 -96.0895 8 -96.3627 9 -95.6561 10 -78.8841 11 -40.7803 12 -40.5112 13 -41.0965 14 -40.5787 15 -40.2461 16 -40.4446 17 -40.5615 18 -40.7167 19 -40.7607 20 -40.5708 21 -40.6567 22 -40.6192 23 -40.6879 24 -40.6513 25 -40.4914 26 -40.2436 27 -40.6635 28 -40.3919 29 -40.1173 E-fermi : -4.7832 XC(G=0): -3.4130 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6357 2.00000 2 -16.2709 2.00000 3 -16.2607 2.00000 4 -16.2159 2.00000 5 -12.6049 2.00000 6 -12.3623 2.00000 7 -11.7337 2.00000 8 -11.7164 2.00000 9 -11.6652 2.00000 10 -11.5898 2.00000 11 -7.2543 2.00000 12 -7.0070 2.00000 13 -5.3092 2.00127 14 -5.2613 2.00372 15 -5.2266 2.00746 16 -5.1065 2.04461 17 -5.0954 2.04975 18 -5.0758 2.05854 19 -5.0254 2.07085 20 -5.0080 2.06734 21 -4.9652 2.02616 22 -4.9413 1.97507 23 -4.9228 1.91826 24 -4.8978 1.81497 25 -4.8837 1.74268 26 -4.8667 1.64297 27 -4.8479 1.51732 28 -4.8339 1.41388 29 -4.8158 1.27148 30 -4.8082 1.20932 31 -4.8009 1.14900 32 -4.7931 1.08397 33 -4.7755 0.93477 34 -4.7592 0.79816 35 -4.7559 0.77144 36 -4.7427 0.66464 37 -4.7215 0.50439 38 -4.6948 0.32679 39 -4.6882 0.28756 40 -4.6724 0.20320 41 -4.6708 0.19551 42 -4.6575 0.13515 43 -4.6403 0.07046 44 -4.6279 0.03249 45 -4.6185 0.00826 46 -4.5994 -0.02905 47 -4.5872 -0.04591 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6356 2.00000 2 -16.2709 2.00000 3 -16.2607 2.00000 4 -16.2159 2.00000 5 -12.6049 2.00000 6 -12.3623 2.00000 7 -11.7337 2.00000 8 -11.7163 2.00000 9 -11.6652 2.00000 10 -11.5899 2.00000 11 -7.2542 2.00000 12 -7.0070 2.00000 13 -5.3431 2.00055 14 -5.2694 2.00313 15 -5.1590 2.02318 16 -5.1400 2.03011 17 -5.1170 2.03984 18 -5.0426 2.06947 19 -5.0311 2.07085 20 -4.9785 2.04503 21 -4.9508 1.99819 22 -4.9318 1.94796 23 -4.9266 1.93128 24 -4.9127 1.88037 25 -4.8778 1.70962 26 -4.8667 1.64292 27 -4.8488 1.52351 28 -4.8348 1.42063 29 -4.8205 1.30987 30 -4.8066 1.19613 31 -4.8039 1.17380 32 -4.7883 1.04339 33 -4.7699 0.88740 34 -4.7535 0.75203 35 -4.7498 0.72181 36 -4.7381 0.62851 37 -4.7303 0.56911 38 -4.7200 0.49369 39 -4.7125 0.44102 40 -4.6940 0.32216 41 -4.6680 0.18183 42 -4.6602 0.14650 43 -4.6290 0.03545 44 -4.6211 0.01464 45 -4.6168 0.00434 46 -4.6028 -0.02351 47 -4.5788 -0.05450 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6356 2.00000 2 -16.2709 2.00000 3 -16.2607 2.00000 4 -16.2159 2.00000 5 -12.6049 2.00000 6 -12.3623 2.00000 7 -11.7336 2.00000 8 -11.7164 2.00000 9 -11.6653 2.00000 10 -11.5898 2.00000 11 -7.2543 2.00000 12 -7.0069 2.00000 13 -5.3106 2.00123 14 -5.2524 2.00449 15 -5.2058 2.01091 16 -5.1614 2.02237 17 -5.0933 2.05071 18 -5.0692 2.06125 19 -5.0380 2.07022 20 -4.9862 2.05320 21 -4.9697 2.03326 22 -4.9374 1.96460 23 -4.9140 1.88568 24 -4.8927 1.79007 25 -4.8755 1.69632 26 -4.8650 1.63203 27 -4.8590 1.59327 28 -4.8326 1.40426 29 -4.8166 1.27844 30 -4.8059 1.19103 31 -4.7977 1.12215 32 -4.7836 1.00343 33 -4.7657 0.85265 34 -4.7577 0.78594 35 -4.7477 0.70476 36 -4.7321 0.58303 37 -4.7206 0.49791 38 -4.7187 0.48436 39 -4.7073 0.40588 40 -4.6741 0.21209 41 -4.6673 0.17873 42 -4.6477 0.09647 43 -4.6401 0.06969 44 -4.6219 0.01648 45 -4.6124 -0.00519 46 -4.6104 -0.00933 47 -4.5893 -0.04328 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6355 2.00000 2 -16.2709 2.00000 3 -16.2606 2.00000 4 -16.2159 2.00000 5 -12.6049 2.00000 6 -12.3623 2.00000 7 -11.7336 2.00000 8 -11.7163 2.00000 9 -11.6653 2.00000 10 -11.5899 2.00000 11 -7.2542 2.00000 12 -7.0069 2.00000 13 -5.3306 2.00075 14 -5.2754 2.00275 15 -5.2042 2.01122 16 -5.1248 2.03642 17 -5.0754 2.05869 18 -5.0471 2.06849 19 -5.0429 2.06941 20 -4.9869 2.05392 21 -4.9626 2.02175 22 -4.9290 1.93925 23 -4.9191 1.90509 24 -4.8950 1.80158 25 -4.8722 1.67661 26 -4.8624 1.61543 27 -4.8503 1.53357 28 -4.8299 1.38354 29 -4.8207 1.31134 30 -4.8067 1.19724 31 -4.8032 1.16805 32 -4.7869 1.03133 33 -4.7750 0.93046 34 -4.7628 0.82863 35 -4.7537 0.75288 36 -4.7429 0.66623 37 -4.7260 0.53719 38 -4.7142 0.45290 39 -4.7033 0.38011 40 -4.6964 0.33655 41 -4.6815 0.25041 42 -4.6561 0.12954 43 -4.6455 0.08826 44 -4.6326 0.04581 45 -4.6247 0.02366 46 -4.5847 -0.04869 47 -4.5610 -0.06627 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.695 -0.321 -0.011 -0.007 0.017 0.001 0.001 -0.003 -0.321 0.041 0.010 0.004 -0.010 -0.000 -0.000 0.000 -0.011 0.010 1.017 0.028 0.012 -0.001 -0.001 -0.000 -0.007 0.004 0.028 1.003 -0.009 -0.001 -0.002 0.000 0.017 -0.010 0.012 -0.009 1.028 -0.000 0.000 -0.002 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.002 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -245.00901 -171.29466 -342.60088 -38.37415 -13.43797 1.45231 Hartree 321.21200 406.31209 264.07376 -28.04090 -13.01998 11.02277 E(xc) -193.33165 -193.24831 -193.38421 0.00814 -0.07042 -0.03937 Local -711.48848 -868.43215 -542.65781 70.20508 26.51241 -4.47022 n-local 173.82203 167.93140 163.47387 -1.43255 0.37385 -3.56512 augment -34.93367 -33.60172 -32.31809 0.30268 -0.03605 0.93764 Kinetic 667.52718 668.74029 663.86239 -2.93939 1.01241 -4.51783 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.7323198 -18.1237768 -14.0816787 -0.2710943 1.3342621 0.8201772 in kB -12.4111775 -13.4432891 -10.4450678 -0.2010839 0.9896873 0.6083654 external PRESSURE = -12.0998448 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+02 -.169E+01 -.387E+01 -.110E+02 0.194E+01 0.390E+01 0.517E-01 -.291E+00 0.156E-01 -.205E-01 -.320E-02 -.697E-02 0.106E+02 -.416E+00 -.438E+01 -.107E+02 0.556E+00 0.424E+01 0.152E+00 -.571E-01 0.200E+00 -.341E-02 -.101E-01 -.156E-01 -.301E+02 -.810E+01 -.773E+00 0.300E+02 0.839E+01 0.598E+00 0.669E-02 -.304E+00 0.190E+00 0.147E-01 0.170E-02 0.116E-01 0.236E+00 0.470E+01 -.764E+00 -.405E+00 -.448E+01 0.115E+01 0.155E+00 -.256E+00 -.486E+00 -.591E-02 0.691E-02 -.773E-02 0.350E+01 0.166E+02 -.406E+01 -.634E+01 -.185E+02 0.542E+01 0.276E+01 0.186E+01 -.139E+01 0.505E-02 -.135E-02 0.594E-02 -.670E+01 -.184E+01 -.498E+01 0.676E+01 0.180E+01 0.477E+01 -.137E-01 0.696E-01 0.263E+00 0.134E-01 -.169E-02 -.409E-02 -.778E+01 0.388E+01 -.266E+00 0.796E+01 -.416E+01 0.759E+00 -.244E+00 0.338E+00 -.634E+00 0.161E-01 -.981E-03 -.813E-02 0.448E+01 0.296E+01 0.979E+00 -.456E+01 -.283E+01 -.956E+00 0.157E+00 -.183E+00 -.394E-01 0.458E-03 0.584E-02 0.239E-02 0.312E+02 -.158E+02 0.387E+01 -.338E+02 0.173E+02 -.289E+01 0.268E+01 -.148E+01 -.984E+00 -.148E-01 -.102E-02 0.106E-01 0.129E+01 0.836E+01 0.510E+01 -.882E+00 -.813E+01 -.494E+01 -.448E+00 -.220E+00 -.156E+00 0.236E-02 -.332E-02 0.206E-01 -.837E+01 0.561E+01 0.798E+01 0.108E+02 -.754E+01 -.862E+01 -.231E+01 0.190E+01 0.624E+00 -.410E-02 0.630E-03 0.333E-02 -.288E+01 -.110E+01 0.148E+01 0.284E+01 0.111E+01 -.147E+01 -.138E-01 0.197E-01 -.170E-01 0.306E-02 -.666E-03 -.484E-03 -.196E+02 -.352E+01 0.542E+01 0.221E+02 0.471E+01 -.620E+01 -.258E+01 -.116E+01 0.774E+00 0.430E-02 -.529E-04 0.126E-02 0.205E+01 -.744E-01 -.113E+01 -.197E+01 -.118E-01 0.119E+01 -.120E-01 0.950E-02 -.140E-01 -.441E-02 0.278E-02 0.679E-03 -.167E+01 -.165E+01 0.110E+01 0.162E+01 0.175E+01 -.113E+01 0.121E-01 0.464E-01 0.638E-01 -.134E-02 -.124E-02 -.289E-02 -.522E+01 -.443E+01 0.149E+01 0.520E+01 0.435E+01 -.148E+01 -.272E-01 0.101E+00 -.151E-01 0.103E-02 0.126E-03 0.269E-02 -.263E+01 -.136E+01 -.299E+01 0.264E+01 0.133E+01 0.299E+01 0.353E-03 -.560E-02 0.432E-01 0.334E-03 0.110E-02 -.482E-03 0.226E+01 -.613E+00 -.224E+01 -.224E+01 0.552E+00 0.222E+01 -.165E-01 0.236E-01 -.701E-02 -.474E-03 0.834E-03 -.797E-03 0.629E+01 0.503E+00 0.297E+00 -.624E+01 -.554E+00 -.293E+00 -.122E-01 0.165E-01 -.189E-01 -.531E-02 0.849E-03 0.841E-03 0.291E+01 -.325E+00 -.197E+01 -.295E+01 0.344E+00 0.190E+01 -.197E-01 -.288E-01 0.592E-02 -.505E-02 0.103E-02 -.116E-02 -.926E+00 -.776E+00 0.704E+00 0.893E+00 0.790E+00 -.713E+00 -.903E-02 -.316E-01 0.405E-02 0.179E-02 -.438E-03 0.487E-03 0.193E+01 -.615E+00 0.147E+01 -.192E+01 0.540E+00 -.143E+01 0.596E-02 -.123E-02 -.302E-02 -.239E-02 -.233E-03 0.311E-03 0.155E+01 -.186E+01 -.318E+01 -.160E+01 0.179E+01 0.312E+01 0.290E-01 0.358E-01 0.836E-02 -.233E-02 -.162E-02 -.257E-02 0.312E+01 0.660E+00 -.234E+01 -.306E+01 -.640E+00 0.224E+01 -.305E-01 -.394E-01 0.558E-02 -.206E-02 -.285E-02 -.122E-02 0.539E+01 0.477E+00 0.104E+01 -.530E+01 -.502E+00 -.940E+00 0.123E-01 0.362E-01 -.489E-01 -.879E-03 -.290E-02 -.138E-02 -.142E+01 0.787E+00 -.575E+00 0.149E+01 -.811E+00 0.672E+00 0.253E-02 0.891E-01 0.142E-01 0.208E-02 -.338E-03 -.806E-03 -.178E+01 -.137E+01 -.265E+01 0.173E+01 0.144E+01 0.261E+01 -.164E-01 -.403E-01 0.321E-01 0.688E-03 -.161E-02 -.425E-03 0.498E+01 -.943E+00 0.382E+01 -.495E+01 0.101E+01 -.381E+01 0.171E-01 -.366E-01 0.303E-01 -.328E-02 0.162E-02 0.129E-02 -.389E+01 0.155E+01 0.295E+01 0.393E+01 -.155E+01 -.293E+01 -.315E-01 -.353E-01 0.396E-02 0.451E-02 0.304E-03 -.717E-03 ----------------------------------------------------------------------------------------------- -.240E+00 -.368E+00 0.153E+01 0.266E-14 0.140E-13 -.311E-14 0.250E+00 0.375E+00 -.154E+01 -.644E-02 -.992E-02 0.660E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38017 12.29433 6.16617 -0.023787 -0.040798 0.034714 14.51967 7.16644 9.88356 -0.002305 0.073511 0.045292 6.59714 5.37935 5.22156 -0.044864 -0.002832 0.026554 1.81913 3.42297 11.27396 -0.020899 -0.031470 -0.103683 4.26488 1.08776 5.26380 -0.072321 -0.008572 -0.026576 7.77699 2.88777 10.64858 0.067684 0.021285 0.050437 4.63379 -0.71886 11.52243 -0.047059 0.059640 -0.149562 10.22152 0.02308 6.65370 0.075055 -0.040582 -0.014475 0.05239 8.50376 3.81627 0.011363 0.015131 0.010244 2.74240 5.44047 4.32874 -0.037988 0.011419 0.021088 1.21310 7.55663 3.47922 0.071022 -0.031151 -0.018250 7.96113 7.90437 1.74767 -0.043905 0.021950 -0.001904 5.62584 1.68700 4.86324 -0.017377 0.023328 -0.005139 12.04297 12.24512 11.71012 0.059271 -0.073879 0.050615 1.69177 8.66466 0.35843 -0.039151 0.142216 0.028506 4.53139 8.74185 4.03869 -0.045500 0.018305 -0.005825 3.71532 7.23876 8.43093 0.006871 -0.038283 0.040189 10.46080 8.84783 10.50208 -0.002661 -0.036701 -0.022787 14.32245 4.22668 5.34009 0.023481 -0.033556 -0.014289 13.07274 2.82417 8.51823 -0.066669 -0.008633 -0.061846 10.49244 4.95763 6.13143 -0.041108 -0.017788 -0.004239 11.93096 3.05171 2.49554 0.014763 -0.076188 0.041775 -0.09729 10.92975 9.73782 -0.020996 -0.028488 -0.054713 11.39928 5.18524 10.63611 0.029109 -0.021862 -0.098385 12.54670 8.20473 6.94461 0.100429 0.008022 0.052277 7.05000 9.94498 8.39813 0.073190 0.065137 0.110469 7.67507 6.82843 8.91876 -0.059574 0.033705 -0.003540 12.76912 -0.76464 3.13674 0.041570 0.028103 0.045818 8.06752 1.72693 3.11033 0.012357 -0.030968 0.027234 ----------------------------------------------------------------------------------- total drift: 0.004239 -0.003123 0.003100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.5212848564 eV energy without entropy= -20.9679906061 energy(sigma->0) = -21.33685344 d Force = 0.8961684E-02[ 0.979E-02, 0.813E-02] d Energy = 0.8953307E-02 0.838E-05 d Force =-0.2185618E+00[-0.227E+00,-0.210E+00] d Ewald =-0.2185544E+00-0.738E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.101E-01 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 68.6110 eigenvalue spectrum of G is286.7583226.4151 37.5476 37.5476 22.4325 22.4325 15.7949 15.7949 8.8717 12.5146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2924272E+00 (-0.6033963E+01) number of electron 64.0000033 magnetization augmentation part -0.5376538 magnetization free energy = -0.212288593220E+02 energy without entropy= -0.206687903921E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.9143500E+00 (-0.3458026E+00) number of electron 64.0000033 magnetization augmentation part -0.4782852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0360 0.0360 free energy = -0.221432092811E+02 energy without entropy= -0.219062118803E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4914426E+00 (-0.1304937E+00) number of electron 64.0000034 magnetization augmentation part -0.6032011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0889 0.1562 0.0216 free energy = -0.216517666705E+02 energy without entropy= -0.211646230634E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 4) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) : 0.2318231E+00 (-0.9537967E-01) number of electron 64.0000023 magnetization augmentation part -0.6528031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0994 0.2326 0.0444 0.0211 free energy = -0.214199435775E+02 energy without entropy= -0.208698245190E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9192269E-01 (-0.8286962E-01) number of electron 64.0000052 magnetization augmentation part -0.3756613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1448 0.4453 0.0891 0.0202 0.0246 free energy = -0.215118662640E+02 energy without entropy= -0.210768812646E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8822480E-01 (-0.6706693E-01) number of electron 64.0000031 magnetization augmentation part -0.4681808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1407 0.4992 0.1061 0.0538 0.0242 0.0201 free energy = -0.214236414626E+02 energy without entropy= -0.208647828226E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 7) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.7337538E-01 (-0.4496857E-01) number of electron 64.0000025 magnetization augmentation part -0.8381521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1409 0.5610 0.1428 0.0740 0.0201 0.0238 0.0238 free energy = -0.214970168402E+02 energy without entropy= -0.209069237702E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8997485E-01 (-0.4509336E-01) number of electron 64.0000041 magnetization augmentation part -0.6434402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1308 0.5795 0.1559 0.0797 0.0367 0.0230 0.0203 0.0203 free energy = -0.214070419943E+02 energy without entropy= -0.208592222814E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 9) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) : 0.2006222E-01 (-0.1634710E-01) number of electron 64.0000032 magnetization augmentation part -0.4694394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1320 0.5381 0.2361 0.1146 0.0761 0.0276 0.0240 0.0199 0.0199 free energy = -0.213869797725E+02 energy without entropy= -0.208555705101E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 10) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2034277E-03 (-0.5336545E-02) number of electron 64.0000035 magnetization augmentation part -0.5430215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1598 0.5183 0.5183 0.1499 0.0884 0.0719 0.0281 0.0238 0.0198 0.0198 free energy = -0.213871832002E+02 energy without entropy= -0.208311080834E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2332292E-03 (-0.3232905E-02) number of electron 64.0000034 magnetization augmentation part -0.5264634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2076 0.7558 0.7558 0.1837 0.1354 0.0834 0.0707 0.0280 0.0238 0.0198 0.0198 free energy = -0.213874164294E+02 energy without entropy= -0.208320271268E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 12) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1710802E-03 (-0.1849604E-02) number of electron 64.0000033 magnetization augmentation part -0.5384717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2552 1.0212 1.0212 0.2403 0.1648 0.1153 0.0818 0.0706 0.0280 0.0238 0.0198 0.0198 free energy = -0.213872453491E+02 energy without entropy= -0.208315978462E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 13) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.1173885E-02 (-0.1339124E-02) number of electron 64.0000033 magnetization augmentation part -0.5542160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2850 1.2126 1.2126 0.3150 0.1891 0.1420 0.1043 0.0818 0.0706 0.0280 0.0238 0.0198 0.0198 free energy = -0.213860714639E+02 energy without entropy= -0.208205669944E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7898055E-04 (-0.7699785E-03) number of electron 64.0000033 magnetization augmentation part -0.5594164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3037 1.5454 1.1699 0.4106 0.2156 0.1565 0.1176 0.0891 0.0818 0.0706 0.0280 0.0238 0.0198 0.0198 free energy = -0.213859924833E+02 energy without entropy= -0.208228962487E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 15) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2571842E-03 (-0.6682840E-03) number of electron 64.0000032 magnetization augmentation part -0.5664197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3207 1.9868 1.0089 0.5041 0.2593 0.1608 0.1443 0.1076 0.0813 0.0707 0.0746 0.0280 0.0238 0.0198 0.0198 free energy = -0.213862496676E+02 energy without entropy= -0.208174734816E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1300902E-03 (-0.3965525E-03) number of electron 64.0000033 magnetization augmentation part -0.5615991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3205 2.1272 0.9671 0.5362 0.3030 0.1678 0.1678 0.1199 0.0280 0.0198 0.0198 0.0238 0.1005 0.0806 0.0705 0.0748 free energy = -0.213861195774E+02 energy without entropy= -0.208199878772E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3707535E-03 (-0.2011180E-03) number of electron 64.0000033 magnetization augmentation part -0.5600605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3321 2.2188 0.9173 0.5389 0.5389 0.2449 0.1763 0.1444 0.1190 0.0280 0.0198 0.0198 0.0238 0.0991 0.0813 0.0706 0.0728 free energy = -0.213857488238E+02 energy without entropy= -0.208209096045E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2588192E-03 (-0.1155151E-03) number of electron 64.0000033 magnetization augmentation part -0.5535263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3439 2.3008 0.8454 0.8454 0.6093 0.2647 0.1785 0.1486 0.1316 0.0198 0.0198 0.0280 0.0238 0.1093 0.0956 0.0809 0.0705 0.0736 free energy = -0.213860076430E+02 energy without entropy= -0.208235547491E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 19) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1221925E-03 (-0.7932942E-04) number of electron 64.0000033 magnetization augmentation part -0.5517434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3587 2.3629 0.9677 0.9677 0.6229 0.3184 0.2569 0.1674 0.1558 0.0198 0.0198 0.0238 0.0280 0.1223 0.1047 0.0938 0.0811 0.0706 0.0732 free energy = -0.213858854505E+02 energy without entropy= -0.208241871846E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 20) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.5343246E-05 (-0.3659225E-04) number of electron 64.0000033 magnetization augmentation part -0.5517978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3697 2.4288 1.0634 1.0634 0.6335 0.4379 0.2709 0.1802 0.1638 0.1477 0.0198 0.0198 0.0238 0.0280 0.1210 0.1040 0.0932 0.0810 0.0706 0.0733 free energy = -0.213858907937E+02 energy without entropy= -0.208243787883E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 21) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3514784E-05 (-0.1749955E-04) number of electron 64.0000033 magnetization augmentation part -0.5517009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3839 2.5057 1.1754 1.1754 0.6433 0.5737 0.2885 0.2276 0.1721 0.0198 0.0198 0.0238 0.0280 0.1465 0.1376 0.1201 0.1035 0.0930 0.0811 0.0706 0.0733 free energy = -0.213858943085E+02 energy without entropy= -0.208241709558E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 22) --------------------------------------- eigenvalue-minimisations : 499 total energy-change (2. order) :-0.2635907E-05 (-0.1114185E-04) number of electron 64.0000033 magnetization augmentation part -0.5523693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3867 2.5543 1.2275 1.2275 0.6439 0.6439 0.3118 0.2439 0.1883 0.1693 0.1541 0.0198 0.0198 0.0238 0.0280 0.1265 0.1171 0.1034 0.0931 0.0811 0.0706 0.0733 free energy = -0.213858969444E+02 energy without entropy= -0.208239754669E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 23) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) : 0.9378137E-05 (-0.5023734E-05) number of electron 64.0000033 magnetization augmentation part -0.5523693 magnetization free energy = -0.213858875663E+02 energy without entropy= -0.208243345453E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8047 2 -74.0140 3 -73.9758 4 -96.1999 5 -95.6998 6 -96.1290 7 -96.0985 8 -96.3495 9 -95.6816 10 -78.8798 11 -40.7907 12 -40.5071 13 -41.0843 14 -40.5863 15 -40.2546 16 -40.4396 17 -40.5682 18 -40.7091 19 -40.7393 20 -40.5746 21 -40.6675 22 -40.6137 23 -40.6736 24 -40.6511 25 -40.5037 26 -40.2524 27 -40.6540 28 -40.3784 29 -40.1106 E-fermi : -4.7820 XC(G=0): -3.4159 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6322 2.00000 2 -16.2686 2.00000 3 -16.2587 2.00000 4 -16.2150 2.00000 5 -12.5953 2.00000 6 -12.3821 2.00000 7 -11.7305 2.00000 8 -11.7177 2.00000 9 -11.6628 2.00000 10 -11.5955 2.00000 11 -7.2488 2.00000 12 -7.0232 2.00000 13 -5.3050 2.00136 14 -5.2498 2.00461 15 -5.2175 2.00864 16 -5.0916 2.05095 17 -5.0888 2.05221 18 -5.0639 2.06285 19 -5.0324 2.07069 20 -5.0021 2.06533 21 -4.9600 2.01923 22 -4.9378 1.96890 23 -4.9190 1.90901 24 -4.8874 1.76899 25 -4.8848 1.75528 26 -4.8659 1.64567 27 -4.8480 1.52635 28 -4.8375 1.45030 29 -4.8128 1.25774 30 -4.8078 1.21607 31 -4.7988 1.14175 32 -4.7937 1.09908 33 -4.7757 0.94643 34 -4.7582 0.80067 35 -4.7563 0.78490 36 -4.7424 0.67228 37 -4.7194 0.49800 38 -4.6976 0.35159 39 -4.6874 0.29050 40 -4.6745 0.22002 41 -4.6675 0.18544 42 -4.6574 0.14010 43 -4.6416 0.07893 44 -4.6272 0.03373 45 -4.6169 0.00737 46 -4.5947 -0.03440 47 -4.5850 -0.04702 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6321 2.00000 2 -16.2686 2.00000 3 -16.2587 2.00000 4 -16.2150 2.00000 5 -12.5953 2.00000 6 -12.3820 2.00000 7 -11.7305 2.00000 8 -11.7176 2.00000 9 -11.6628 2.00000 10 -11.5956 2.00000 11 -7.2487 2.00000 12 -7.0232 2.00000 13 -5.3335 2.00068 14 -5.2614 2.00362 15 -5.1463 2.02722 16 -5.1393 2.02990 17 -5.1065 2.04405 18 -5.0391 2.06986 19 -5.0292 2.07088 20 -4.9755 2.04280 21 -4.9441 1.98529 22 -4.9296 1.94502 23 -4.9238 1.92607 24 -4.9058 1.85678 25 -4.8744 1.69738 26 -4.8660 1.64626 27 -4.8434 1.49351 28 -4.8334 1.41973 29 -4.8175 1.29553 30 -4.8063 1.20428 31 -4.8011 1.16097 32 -4.7873 1.04507 33 -4.7704 0.90186 34 -4.7523 0.75175 35 -4.7492 0.72622 36 -4.7376 0.63473 37 -4.7305 0.57961 38 -4.7201 0.50316 39 -4.7071 0.41302 40 -4.6969 0.34730 41 -4.6670 0.18319 42 -4.6601 0.15141 43 -4.6291 0.03910 44 -4.6175 0.00895 45 -4.6139 0.00062 46 -4.6004 -0.02555 47 -4.5801 -0.05218 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6321 2.00000 2 -16.2686 2.00000 3 -16.2587 2.00000 4 -16.2150 2.00000 5 -12.5953 2.00000 6 -12.3820 2.00000 7 -11.7304 2.00000 8 -11.7177 2.00000 9 -11.6628 2.00000 10 -11.5955 2.00000 11 -7.2488 2.00000 12 -7.0231 2.00000 13 -5.3054 2.00135 14 -5.2399 2.00563 15 -5.1899 2.01403 16 -5.1621 2.02174 17 -5.0878 2.05269 18 -5.0626 2.06333 19 -5.0307 2.07081 20 -4.9812 2.04943 21 -4.9655 2.02860 22 -4.9369 1.96647 23 -4.9054 1.85517 24 -4.8872 1.76841 25 -4.8760 1.70652 26 -4.8652 1.64133 27 -4.8569 1.58714 28 -4.8322 1.41011 29 -4.8150 1.27485 30 -4.8075 1.21382 31 -4.7952 1.11192 32 -4.7813 0.99405 33 -4.7681 0.88302 34 -4.7583 0.80105 35 -4.7458 0.69904 36 -4.7294 0.57182 37 -4.7202 0.50386 38 -4.7150 0.46675 39 -4.7076 0.41630 40 -4.6776 0.23618 41 -4.6685 0.19036 42 -4.6516 0.11618 43 -4.6355 0.05873 44 -4.6184 0.01105 45 -4.6157 0.00477 46 -4.6131 -0.00121 47 -4.5812 -0.05107 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6320 2.00000 2 -16.2686 2.00000 3 -16.2587 2.00000 4 -16.2150 2.00000 5 -12.5952 2.00000 6 -12.3820 2.00000 7 -11.7304 2.00000 8 -11.7176 2.00000 9 -11.6628 2.00000 10 -11.5956 2.00000 11 -7.2487 2.00000 12 -7.0231 2.00000 13 -5.3218 2.00091 14 -5.2650 2.00336 15 -5.1924 2.01347 16 -5.1285 2.03430 17 -5.0645 2.06261 18 -5.0442 2.06889 19 -5.0381 2.07003 20 -4.9848 2.05305 21 -4.9573 2.01420 22 -4.9283 1.94068 23 -4.9110 1.87853 24 -4.8905 1.78490 25 -4.8692 1.66591 26 -4.8604 1.61041 27 -4.8468 1.51800 28 -4.8260 1.36285 29 -4.8178 1.29772 30 -4.8048 1.19162 31 -4.8010 1.15969 32 -4.7837 1.01457 33 -4.7769 0.95735 34 -4.7628 0.83857 35 -4.7561 0.78332 36 -4.7392 0.64675 37 -4.7234 0.52684 38 -4.7144 0.46274 39 -4.7033 0.38789 40 -4.6969 0.34723 41 -4.6795 0.24650 42 -4.6559 0.13345 43 -4.6455 0.09266 44 -4.6331 0.05103 45 -4.6216 0.01892 46 -4.5824 -0.04987 47 -4.5627 -0.06492 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.695 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003 -0.321 0.041 0.009 0.003 -0.009 -0.000 -0.000 0.000 -0.010 0.009 1.016 0.027 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.027 1.000 -0.009 -0.001 -0.002 0.000 0.016 -0.009 0.012 -0.009 1.027 -0.000 0.000 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.95606 -177.87373 -342.83182 -37.77887 -12.32773 1.96184 Hartree 323.84974 399.97017 262.79587 -27.27573 -12.19940 11.52704 E(xc) -193.34164 -193.25151 -193.38383 0.01308 -0.06835 -0.03420 Local -716.07534 -855.34350 -541.42494 68.65446 24.59257 -5.33263 n-local 173.72201 167.79766 163.52382 -1.37438 0.41631 -3.70403 augment -34.91696 -33.57621 -32.34708 0.28459 -0.04866 0.97103 Kinetic 667.77561 668.69357 664.11190 -2.91366 0.92313 -4.70710 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.4733427 -18.1142700 -14.0868003 -0.3905124 1.2878766 0.6819420 in kB -12.2190816 -13.4362374 -10.4488667 -0.2896621 0.9552809 0.5058296 external PRESSURE = -12.0347286 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+02 -.152E+01 -.412E+01 -.110E+02 0.177E+01 0.415E+01 0.497E-01 -.290E+00 0.190E-01 0.279E-03 0.419E-02 -.107E-01 0.102E+02 -.662E+00 -.397E+01 -.104E+02 0.775E+00 0.378E+01 0.163E+00 -.396E-01 0.255E+00 0.559E-02 -.291E-02 0.582E-02 -.297E+02 -.828E+01 -.115E+01 0.297E+02 0.860E+01 0.991E+00 -.111E-01 -.325E+00 0.181E+00 -.115E-01 -.760E-02 -.177E-03 0.544E+00 0.514E+01 0.770E+00 -.710E+00 -.496E+01 -.481E+00 0.138E+00 -.187E+00 -.377E+00 0.702E-02 -.257E-02 0.116E-01 0.455E+01 0.169E+02 -.506E+01 -.737E+01 -.187E+02 0.647E+01 0.278E+01 0.180E+01 -.145E+01 -.104E-02 -.256E-02 -.304E-02 -.656E+01 -.187E+01 -.451E+01 0.664E+01 0.183E+01 0.427E+01 0.380E-02 0.737E-01 0.303E+00 -.776E-02 -.785E-02 -.270E-02 -.728E+01 0.377E+01 0.674E+00 0.746E+01 -.402E+01 -.283E+00 -.216E+00 0.272E+00 -.528E+00 0.158E-02 0.248E-02 0.763E-02 0.333E+01 0.306E+01 0.825E+00 -.336E+01 -.291E+01 -.797E+00 0.838E-01 -.224E+00 -.519E-01 -.603E-02 0.671E-02 0.969E-03 0.309E+02 -.161E+02 0.333E+01 -.336E+02 0.176E+02 -.227E+01 0.267E+01 -.160E+01 -.103E+01 0.103E-01 -.197E-02 -.607E-02 0.164E+01 0.769E+01 0.437E+01 -.126E+01 -.742E+01 -.414E+01 -.408E+00 -.270E+00 -.199E+00 -.552E-02 -.261E-02 -.185E-01 -.822E+01 0.570E+01 0.795E+01 0.106E+02 -.761E+01 -.862E+01 -.229E+01 0.190E+01 0.647E+00 0.198E-02 -.237E-02 -.132E-02 -.290E+01 -.104E+01 0.143E+01 0.287E+01 0.105E+01 -.142E+01 -.153E-01 0.221E-01 -.189E-01 -.277E-02 0.237E-02 -.162E-02 -.194E+02 -.333E+01 0.531E+01 0.220E+02 0.449E+01 -.610E+01 -.259E+01 -.114E+01 0.786E+00 -.654E-03 -.328E-02 0.380E-03 0.176E+01 0.638E-01 -.110E+01 -.170E+01 -.140E+00 0.116E+01 -.156E-01 0.934E-02 -.137E-01 0.125E-02 0.341E-03 0.603E-03 -.164E+01 -.171E+01 0.118E+01 0.159E+01 0.180E+01 -.123E+01 0.133E-01 0.453E-01 0.592E-01 0.922E-03 0.119E-02 0.208E-02 -.499E+01 -.439E+01 0.129E+01 0.497E+01 0.431E+01 -.129E+01 -.264E-01 0.103E+00 -.178E-01 -.273E-02 0.162E-02 -.236E-02 -.251E+01 -.133E+01 -.293E+01 0.251E+01 0.131E+01 0.292E+01 0.464E-03 -.818E-03 0.412E-01 -.675E-03 -.719E-03 0.104E-02 0.213E+01 -.605E+00 -.215E+01 -.211E+01 0.560E+00 0.214E+01 -.172E-01 0.262E-01 -.658E-02 -.128E-03 0.133E-02 0.421E-03 0.620E+01 0.642E+00 0.159E+00 -.617E+01 -.678E+00 -.158E+00 -.123E-01 0.220E-01 -.221E-01 0.269E-02 -.913E-03 -.179E-02 0.271E+01 -.179E+00 -.189E+01 -.276E+01 0.198E+00 0.185E+01 -.200E-01 -.274E-01 0.825E-02 -.667E-03 -.798E-03 -.365E-03 -.886E+00 -.610E+00 0.659E+00 0.875E+00 0.662E+00 -.661E+00 -.600E-02 -.266E-01 0.310E-02 0.148E-02 -.372E-02 0.878E-03 0.180E+01 -.496E+00 0.121E+01 -.179E+01 0.425E+00 -.119E+01 0.641E-02 -.116E-02 -.660E-02 0.212E-02 -.178E-02 0.411E-03 0.143E+01 -.177E+01 -.313E+01 -.148E+01 0.172E+01 0.305E+01 0.288E-01 0.358E-01 0.828E-02 0.677E-03 0.221E-03 0.195E-02 0.295E+01 0.561E+00 -.228E+01 -.289E+01 -.558E+00 0.218E+01 -.303E-01 -.404E-01 0.511E-02 0.393E-03 -.154E-02 -.123E-04 0.510E+01 0.266E+00 0.101E+01 -.504E+01 -.325E+00 -.918E+00 0.108E-01 0.334E-01 -.478E-01 0.265E-02 0.155E-02 -.215E-04 -.132E+01 0.678E+00 -.607E+00 0.140E+01 -.719E+00 0.699E+00 0.595E-02 0.880E-01 0.149E-01 -.469E-03 0.370E-02 0.169E-02 -.171E+01 -.139E+01 -.260E+01 0.166E+01 0.146E+01 0.256E+01 -.181E-01 -.414E-01 0.320E-01 -.180E-02 -.594E-03 0.260E-02 0.479E+01 -.887E+00 0.370E+01 -.477E+01 0.944E+00 -.368E+01 0.178E-01 -.368E-01 0.311E-01 0.187E-02 0.165E-02 -.856E-03 -.413E+01 0.155E+01 0.297E+01 0.416E+01 -.155E+01 -.295E+01 -.341E-01 -.363E-01 0.411E-02 -.551E-03 -.263E-02 0.914E-04 ----------------------------------------------------------------------------------------------- -.247E+00 -.138E+00 0.137E+01 -.711E-14 -.755E-14 0.755E-14 0.263E+00 0.149E+00 -.137E+01 -.150E-02 -.190E-01 -.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.36761 12.32359 6.14314 -0.029168 -0.038701 0.038040 14.50860 7.14083 9.86266 0.007560 0.071100 0.065715 6.63271 5.36988 5.19783 -0.051634 -0.010091 0.023780 1.85806 3.42193 11.40246 -0.021439 -0.010139 -0.075898 4.30697 1.09591 5.26471 -0.046067 0.010305 -0.043858 7.74617 2.88068 10.64977 0.078156 0.018558 0.063175 4.72975 -0.79635 11.64428 -0.038868 0.032408 -0.129270 10.15717 0.03734 6.65169 0.051806 -0.062183 -0.022773 0.04318 8.48716 3.81321 0.031953 -0.027585 0.024067 2.77951 5.42715 4.30518 -0.027861 -0.000890 0.008062 1.20011 7.53803 3.46186 0.046057 -0.008349 -0.021811 7.99765 7.89879 1.72965 -0.045839 0.033285 -0.013841 5.67235 1.68202 4.85794 -0.021769 0.018122 -0.002282 11.97913 12.30838 11.69049 0.044842 -0.066516 0.049215 1.73424 8.58347 0.32420 -0.032044 0.143150 0.012458 4.55280 8.74355 4.03574 -0.045901 0.026678 -0.016684 3.68800 7.30252 8.39105 0.001200 -0.020510 0.036433 10.47963 8.89737 10.53647 -0.000295 -0.018009 -0.013290 14.31221 4.27531 5.32331 0.021506 -0.014531 -0.022801 13.07984 2.81544 8.58398 -0.070874 -0.009101 -0.038965 10.53112 5.01770 6.13725 -0.015859 0.021696 0.001571 11.91622 3.10690 2.40984 0.011118 -0.074060 0.011026 -0.10530 10.95924 9.74673 -0.021468 -0.018715 -0.064010 11.37363 5.17740 10.69898 0.031056 -0.037920 -0.095603 12.45968 8.16397 6.93632 0.075258 -0.024305 0.045850 7.00106 9.88005 8.35021 0.092868 0.050846 0.108468 7.72024 6.79456 8.92090 -0.062518 0.027535 -0.003366 12.72067 -0.77896 3.12067 0.042418 0.022130 0.053531 8.03637 1.73502 3.08643 -0.004194 -0.034211 0.023059 ----------------------------------------------------------------------------------- total drift: 0.015160 -0.007504 -0.008628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.3858875663 eV energy without entropy= -20.8243345453 energy(sigma->0) = -21.19870323 d Force =-0.1359055E+00[-0.121E+00,-0.151E+00] d Energy =-0.1353973E+00-0.508E-03 d Force = 0.4756606E+01[ 0.438E+01, 0.513E+01] d Ewald = 0.4757043E+01-0.437E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.885E-02 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 105.1056 eigenvalue spectrum of G is361.1374310.5628310.5628 39.4964 31.3364 31.3364 16.1548 16.1548 17.5261 9.3944 12.4995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1115996E-01 (-0.7736512E-01) number of electron 64.0000029 magnetization augmentation part -0.5514787 magnetization free energy = -0.213970569078E+02 energy without entropy= -0.208369718192E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1188966E-01 (-0.4595143E-02) number of electron 64.0000033 magnetization augmentation part -0.5731336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0232 0.0232 free energy = -0.214089465726E+02 energy without entropy= -0.208452454201E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1159173E-01 (-0.3390006E-02) number of electron 64.0000028 magnetization augmentation part -0.5629297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0678 0.1175 0.0181 free energy = -0.213973548475E+02 energy without entropy= -0.208325491140E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 4) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.2889094E-02 (-0.9099038E-03) number of electron 64.0000029 magnetization augmentation part -0.5165941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0855 0.2087 0.0300 0.0177 free energy = -0.214002439413E+02 energy without entropy= -0.208474257262E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 5) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) : 0.9241998E-03 (-0.7519090E-03) number of electron 64.0000030 magnetization augmentation part -0.5514660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1036 0.3192 0.0554 0.0176 0.0221 free energy = -0.213993197415E+02 energy without entropy= -0.208424806540E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 6) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.8944686E-03 (-0.8124111E-03) number of electron 64.0000028 magnetization augmentation part -0.5903337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1315 0.5062 0.0876 0.0280 0.0171 0.0185 free energy = -0.214002142101E+02 energy without entropy= -0.208304551600E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 7) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.1682094E-02 (-0.5425492E-03) number of electron 64.0000030 magnetization augmentation part -0.5475888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1314 0.5639 0.1035 0.0577 0.0281 0.0184 0.0171 free energy = -0.213985321158E+02 energy without entropy= -0.208401830685E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 8) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1137358E-02 (-0.4675157E-03) number of electron 64.0000028 magnetization augmentation part -0.5593600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1318 0.6155 0.1463 0.0761 0.0283 0.0170 0.0183 0.0207 free energy = -0.213996694741E+02 energy without entropy= -0.208337906846E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 9) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) : 0.1235717E-02 (-0.2910391E-03) number of electron 64.0000029 magnetization augmentation part -0.5505426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1417 0.5624 0.2933 0.1199 0.0740 0.0284 0.0171 0.0183 0.0205 free energy = -0.213984337576E+02 energy without entropy= -0.208381400586E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3800981E-03 (-0.5613571E-04) number of electron 64.0000029 magnetization augmentation part -0.5520108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2044 0.7096 0.7096 0.1574 0.1061 0.0730 0.0284 0.0171 0.0183 0.0205 free energy = -0.213988138557E+02 energy without entropy= -0.208379405526E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 11) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3090617E-04 (-0.3051540E-04) number of electron 64.0000029 magnetization augmentation part -0.5522087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2766 1.0905 1.0905 0.1931 0.1351 0.0997 0.0730 0.0284 0.0205 0.0171 0.0183 free energy = -0.213988447619E+02 energy without entropy= -0.208378188873E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2305094E-04 (-0.1913427E-04) number of electron 64.0000029 magnetization augmentation part -0.5528267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3168 1.6715 1.0345 0.2407 0.1696 0.1161 0.0949 0.0730 0.0284 0.0171 0.0183 0.0205 free energy = -0.213988217110E+02 energy without entropy= -0.208380041880E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 13) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) : 0.6371086E-05 (-0.1227287E-04) number of electron 64.0000029 magnetization augmentation part -0.5529398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3232 1.9440 0.9806 0.2822 0.1834 0.1335 0.1041 0.0934 0.0730 0.0284 0.0171 0.0183 0.0205 free energy = -0.213988153399E+02 energy without entropy= -0.208376449941E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 14) --------------------------------------- eigenvalue-minimisations : 232 total energy-change (2. order) :-0.9513001E-06 (-0.5231311E-05) number of electron 64.0000029 magnetization augmentation part -0.5529398 magnetization free energy = -0.213988162912E+02 energy without entropy= -0.208376542266E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8053 2 -74.0142 3 -73.9763 4 -96.2013 5 -95.7013 6 -96.1317 7 -96.0976 8 -96.3509 9 -95.6789 10 -78.8808 11 -40.7879 12 -40.5063 13 -41.0859 14 -40.5873 15 -40.2548 16 -40.4411 17 -40.5684 18 -40.7101 19 -40.7406 20 -40.5755 21 -40.6661 22 -40.6152 23 -40.6750 24 -40.6523 25 -40.5013 26 -40.2514 27 -40.6542 28 -40.3790 29 -40.1108 E-fermi : -4.7822 XC(G=0): -3.4156 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2687 2.00000 3 -16.2588 2.00000 4 -16.2151 2.00000 5 -12.5973 2.00000 6 -12.3794 2.00000 7 -11.7308 2.00000 8 -11.7178 2.00000 9 -11.6639 2.00000 10 -11.5954 2.00000 11 -7.2497 2.00000 12 -7.0215 2.00000 13 -5.3053 2.00136 14 -5.2510 2.00451 15 -5.2190 2.00844 16 -5.0926 2.05056 17 -5.0900 2.05175 18 -5.0653 2.06239 19 -5.0315 2.07077 20 -5.0030 2.06568 21 -4.9605 2.01980 22 -4.9383 1.96998 23 -4.9191 1.90898 24 -4.8885 1.77416 25 -4.8845 1.75266 26 -4.8662 1.64638 27 -4.8481 1.52585 28 -4.8371 1.44618 29 -4.8132 1.25915 30 -4.8078 1.21517 31 -4.7990 1.14151 32 -4.7937 1.09733 33 -4.7757 0.94498 34 -4.7584 0.80081 35 -4.7562 0.78258 36 -4.7424 0.67112 37 -4.7196 0.49830 38 -4.6974 0.34882 39 -4.6876 0.29014 40 -4.6740 0.21672 41 -4.6683 0.18831 42 -4.6577 0.14025 43 -4.6414 0.07767 44 -4.6274 0.03397 45 -4.6173 0.00806 46 -4.5954 -0.03360 47 -4.5856 -0.04652 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2687 2.00000 3 -16.2588 2.00000 4 -16.2151 2.00000 5 -12.5973 2.00000 6 -12.3794 2.00000 7 -11.7308 2.00000 8 -11.7177 2.00000 9 -11.6639 2.00000 10 -11.5955 2.00000 11 -7.2497 2.00000 12 -7.0214 2.00000 13 -5.3346 2.00066 14 -5.2624 2.00356 15 -5.1480 2.02668 16 -5.1392 2.03000 17 -5.1076 2.04362 18 -5.0395 2.06982 19 -5.0294 2.07088 20 -4.9757 2.04292 21 -4.9447 1.98651 22 -4.9294 1.94388 23 -4.9245 1.92777 24 -4.9067 1.85997 25 -4.8749 1.69880 26 -4.8661 1.64591 27 -4.8441 1.49706 28 -4.8334 1.41845 29 -4.8178 1.29610 30 -4.8064 1.20360 31 -4.8016 1.16397 32 -4.7874 1.04415 33 -4.7704 0.90034 34 -4.7522 0.74992 35 -4.7494 0.72714 36 -4.7378 0.63486 37 -4.7306 0.57933 38 -4.7200 0.50106 39 -4.7077 0.41574 40 -4.6966 0.34433 41 -4.6672 0.18334 42 -4.6601 0.15074 43 -4.6293 0.03918 44 -4.6180 0.00969 45 -4.6144 0.00135 46 -4.6010 -0.02475 47 -4.5802 -0.05222 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2687 2.00000 3 -16.2588 2.00000 4 -16.2151 2.00000 5 -12.5972 2.00000 6 -12.3794 2.00000 7 -11.7308 2.00000 8 -11.7178 2.00000 9 -11.6639 2.00000 10 -11.5954 2.00000 11 -7.2497 2.00000 12 -7.0214 2.00000 13 -5.3059 2.00134 14 -5.2413 2.00549 15 -5.1918 2.01365 16 -5.1622 2.02176 17 -5.0883 2.05254 18 -5.0633 2.06312 19 -5.0317 2.07076 20 -4.9817 2.04981 21 -4.9660 2.02912 22 -4.9370 1.96626 23 -4.9063 1.85832 24 -4.8877 1.76975 25 -4.8758 1.70414 26 -4.8653 1.64059 27 -4.8572 1.58845 28 -4.8321 1.40839 29 -4.8153 1.27582 30 -4.8073 1.21123 31 -4.7956 1.11322 32 -4.7816 0.99516 33 -4.7678 0.87874 34 -4.7582 0.79918 35 -4.7460 0.69912 36 -4.7299 0.57373 37 -4.7203 0.50345 38 -4.7154 0.46862 39 -4.7076 0.41528 40 -4.6772 0.23328 41 -4.6686 0.19010 42 -4.6513 0.11435 43 -4.6362 0.06028 44 -4.6190 0.01191 45 -4.6154 0.00366 46 -4.6128 -0.00210 47 -4.5825 -0.04989 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6325 2.00000 2 -16.2686 2.00000 3 -16.2588 2.00000 4 -16.2151 2.00000 5 -12.5972 2.00000 6 -12.3794 2.00000 7 -11.7308 2.00000 8 -11.7177 2.00000 9 -11.6639 2.00000 10 -11.5955 2.00000 11 -7.2497 2.00000 12 -7.0214 2.00000 13 -5.3227 2.00089 14 -5.2663 2.00328 15 -5.1935 2.01325 16 -5.1284 2.03441 17 -5.0656 2.06224 18 -5.0440 2.06896 19 -5.0391 2.06990 20 -4.9850 2.05303 21 -4.9579 2.01511 22 -4.9285 1.94078 23 -4.9119 1.88122 24 -4.8908 1.78592 25 -4.8694 1.66588 26 -4.8606 1.61071 27 -4.8472 1.51921 28 -4.8265 1.36485 29 -4.8181 1.29912 30 -4.8050 1.19211 31 -4.8013 1.16122 32 -4.7842 1.01742 33 -4.7766 0.95314 34 -4.7627 0.83645 35 -4.7561 0.78115 36 -4.7397 0.64982 37 -4.7239 0.52907 38 -4.7145 0.46209 39 -4.7033 0.38682 40 -4.6966 0.34424 41 -4.6801 0.24843 42 -4.6561 0.13364 43 -4.6457 0.09304 44 -4.6331 0.05070 45 -4.6220 0.01936 46 -4.5827 -0.04971 47 -4.5627 -0.06498 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.695 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003 -0.321 0.041 0.009 0.003 -0.009 -0.000 -0.000 0.000 -0.010 0.009 1.016 0.027 0.012 -0.001 -0.001 -0.000 -0.007 0.003 0.027 1.001 -0.009 -0.001 -0.002 0.000 0.016 -0.009 0.012 -0.009 1.028 -0.000 0.000 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -243.16768 -177.17942 -342.80527 -37.85604 -12.46664 1.94199 Hartree 323.49236 400.62803 262.98531 -27.40229 -12.27366 11.50159 E(xc) -193.34198 -193.25222 -193.38511 0.01271 -0.06889 -0.03442 Local -715.57663 -856.72627 -541.64566 68.88229 24.80409 -5.27400 n-local 173.80821 167.88241 163.59190 -1.38409 0.40760 -3.68282 augment -34.92165 -33.58219 -32.34937 0.28703 -0.04715 0.96636 Kinetic 667.72324 668.65350 664.03975 -2.91493 0.93124 -4.70810 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.5148310 -18.1068708 -14.0991619 -0.3753070 1.2865972 0.7106080 in kB -12.2498555 -13.4307490 -10.4580359 -0.2783835 0.9543319 0.5270926 external PRESSURE = -12.0462135 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+02 -.154E+01 -.409E+01 -.110E+02 0.179E+01 0.412E+01 0.496E-01 -.291E+00 0.186E-01 -.376E-03 0.713E-02 -.550E-02 0.103E+02 -.650E+00 -.401E+01 -.105E+02 0.770E+00 0.382E+01 0.165E+00 -.436E-01 0.251E+00 -.703E-02 -.658E-02 -.251E-02 -.298E+02 -.827E+01 -.109E+01 0.298E+02 0.858E+01 0.946E+00 -.111E-01 -.322E+00 0.181E+00 0.116E-01 0.949E-02 -.156E-01 0.508E+00 0.511E+01 0.593E+00 -.662E+00 -.493E+01 -.276E+00 0.134E+00 -.192E+00 -.401E+00 -.105E-02 0.105E-02 0.194E-02 0.444E+01 0.168E+02 -.494E+01 -.727E+01 -.186E+02 0.635E+01 0.278E+01 0.180E+01 -.144E+01 -.162E-02 -.426E-03 -.371E-02 -.658E+01 -.188E+01 -.458E+01 0.666E+01 0.182E+01 0.434E+01 0.471E-02 0.763E-01 0.299E+00 -.239E-02 0.599E-02 0.352E-02 -.734E+01 0.379E+01 0.571E+00 0.752E+01 -.402E+01 -.167E+00 -.226E+00 0.279E+00 -.545E+00 0.486E-02 -.700E-02 0.846E-02 0.345E+01 0.307E+01 0.846E+00 -.349E+01 -.290E+01 -.814E+00 0.943E-01 -.225E+00 -.470E-01 0.660E-03 -.410E-02 -.480E-02 0.310E+02 -.160E+02 0.340E+01 -.336E+02 0.176E+02 -.236E+01 0.268E+01 -.159E+01 -.102E+01 -.340E-02 -.356E-02 0.124E-02 0.162E+01 0.775E+01 0.447E+01 -.125E+01 -.748E+01 -.425E+01 -.409E+00 -.266E+00 -.194E+00 0.633E-02 -.816E-02 -.135E-01 -.823E+01 0.570E+01 0.794E+01 0.106E+02 -.761E+01 -.860E+01 -.229E+01 0.190E+01 0.643E+00 -.862E-03 -.183E-02 -.768E-03 -.289E+01 -.105E+01 0.144E+01 0.287E+01 0.106E+01 -.143E+01 -.152E-01 0.218E-01 -.186E-01 -.663E-03 0.563E-03 0.273E-03 -.194E+02 -.335E+01 0.532E+01 0.220E+02 0.451E+01 -.611E+01 -.259E+01 -.114E+01 0.785E+00 0.195E-02 0.103E-03 -.160E-02 0.179E+01 0.503E-01 -.110E+01 -.173E+01 -.126E+00 0.116E+01 -.149E-01 0.922E-02 -.136E-01 0.391E-03 -.119E-02 0.424E-04 -.164E+01 -.170E+01 0.117E+01 0.159E+01 0.180E+01 -.122E+01 0.130E-01 0.457E-01 0.600E-01 0.469E-03 -.985E-03 -.623E-03 -.502E+01 -.439E+01 0.132E+01 0.500E+01 0.432E+01 -.131E+01 -.265E-01 0.103E+00 -.176E-01 0.379E-02 -.540E-03 -.316E-02 -.252E+01 -.134E+01 -.293E+01 0.253E+01 0.132E+01 0.293E+01 0.544E-03 -.149E-02 0.415E-01 0.444E-04 0.203E-03 0.441E-03 0.214E+01 -.604E+00 -.216E+01 -.212E+01 0.560E+00 0.215E+01 -.172E-01 0.259E-01 -.671E-02 -.206E-02 -.233E-02 0.291E-02 0.621E+01 0.620E+00 0.177E+00 -.617E+01 -.660E+00 -.177E+00 -.124E-01 0.211E-01 -.217E-01 0.408E-03 0.910E-03 0.705E-03 0.274E+01 -.195E+00 -.190E+01 -.279E+01 0.212E+00 0.185E+01 -.200E-01 -.274E-01 0.778E-02 0.164E-02 0.172E-02 -.793E-03 -.890E+00 -.638E+00 0.664E+00 0.878E+00 0.679E+00 -.667E+00 -.647E-02 -.278E-01 0.317E-02 0.333E-03 0.245E-02 -.491E-03 0.181E+01 -.511E+00 0.124E+01 -.181E+01 0.436E+00 -.122E+01 0.664E-02 -.124E-02 -.583E-02 0.632E-03 0.175E-02 0.685E-03 0.145E+01 -.178E+01 -.313E+01 -.150E+01 0.172E+01 0.306E+01 0.288E-01 0.356E-01 0.839E-02 0.276E-03 -.720E-03 -.233E-03 0.297E+01 0.565E+00 -.228E+01 -.291E+01 -.564E+00 0.218E+01 -.305E-01 -.402E-01 0.513E-02 0.110E-02 0.266E-02 -.120E-03 0.514E+01 0.294E+00 0.101E+01 -.507E+01 -.346E+00 -.917E+00 0.116E-01 0.340E-01 -.480E-01 -.365E-04 -.209E-02 -.420E-04 -.133E+01 0.694E+00 -.604E+00 0.141E+01 -.728E+00 0.696E+00 0.581E-02 0.884E-01 0.151E-01 0.928E-05 -.227E-02 0.681E-03 -.172E+01 -.139E+01 -.260E+01 0.167E+01 0.146E+01 0.256E+01 -.181E-01 -.413E-01 0.321E-01 0.996E-03 0.104E-02 0.106E-02 0.481E+01 -.894E+00 0.371E+01 -.479E+01 0.954E+00 -.369E+01 0.181E-01 -.367E-01 0.309E-01 -.506E-03 -.178E-02 0.452E-03 -.410E+01 0.155E+01 0.297E+01 0.413E+01 -.155E+01 -.295E+01 -.336E-01 -.364E-01 0.452E-02 -.192E-02 -.688E-03 0.288E-03 ----------------------------------------------------------------------------------------------- -.262E+00 -.167E+00 0.142E+01 -.444E-14 -.355E-14 0.400E-14 0.264E+00 0.164E+00 -.140E+01 0.135E-01 -.919E-02 -.308E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.36924 12.32012 6.14634 -0.028350 -0.038868 0.038248 14.51080 7.14268 9.86463 0.007589 0.070395 0.064882 6.62829 5.37123 5.20033 -0.051950 -0.008319 0.023553 1.85277 3.42357 11.38711 -0.021500 -0.011504 -0.081475 4.30225 1.09532 5.26483 -0.048408 0.008535 -0.043157 7.74950 2.88189 10.64866 0.076689 0.019832 0.061379 4.71842 -0.78780 11.63115 -0.042654 0.035862 -0.131246 10.16414 0.03655 6.65178 0.054975 -0.063314 -0.020330 0.04328 8.48983 3.81345 0.033022 -0.027478 0.020819 2.77613 5.42856 4.30796 -0.027815 0.000424 0.009591 1.20103 7.54057 3.46434 0.044930 -0.007687 -0.019904 7.99369 7.89905 1.73204 -0.045432 0.031611 -0.011948 5.66724 1.68241 4.85886 -0.020119 0.019076 -0.002598 11.98654 12.30122 11.69223 0.046568 -0.067398 0.049191 1.72958 8.59177 0.32809 -0.032704 0.143426 0.014459 4.55081 8.74273 4.03631 -0.045681 0.025852 -0.015571 3.69133 7.29470 8.39565 0.001402 -0.022156 0.036969 10.47725 8.89128 10.53242 -0.000626 -0.020066 -0.014356 14.31263 4.26922 5.32542 0.020612 -0.017217 -0.021624 13.08010 2.81683 8.57653 -0.069770 -0.008675 -0.041668 10.52674 5.00983 6.13656 -0.018865 0.016366 0.000543 11.91827 3.10126 2.42080 0.011985 -0.073394 0.015186 -0.10391 10.95602 9.74583 -0.021635 -0.019091 -0.063223 11.37559 5.17836 10.69248 0.029571 -0.036124 -0.095739 12.46963 8.16928 6.93660 0.078785 -0.019692 0.046360 7.00616 9.88728 8.35451 0.091138 0.052658 0.108656 7.71536 6.79845 8.92066 -0.062200 0.028201 -0.003194 12.72619 -0.77762 3.12200 0.042795 0.022587 0.052056 8.04033 1.73430 3.08935 -0.002351 -0.033842 0.024140 ----------------------------------------------------------------------------------- total drift: 0.015388 -0.012412 -0.006780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.3988162912 eV energy without entropy= -20.8376542266 energy(sigma->0) = -21.21176227 d Force = 0.1290994E-01[ 0.132E-01, 0.127E-01] d Energy = 0.1292872E-01-0.188E-04 d Force =-0.5092518E+00[-0.514E+00,-0.504E+00] d Ewald =-0.5092522E+00 0.404E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.894E-02 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 130.6294 eigenvalue spectrum of G is623.0333287.1641237.3566237.3566 38.2286 38.2286 34.1814 16.2708 16.2708 8.8711 17.6261 12.9647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.6584505E-02 (-0.3388773E+00) number of electron 64.0000048 magnetization augmentation part -0.5526737 magnetization free energy = -0.214053998449E+02 energy without entropy= -0.208479099788E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.1529830E+00 (-0.5056370E-01) number of electron 64.0000030 magnetization augmentation part -0.6243256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0205 0.0205 free energy = -0.215583828399E+02 energy without entropy= -0.210203837744E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) : 0.1700619E+00 (-0.4248670E-01) number of electron 64.0000051 magnetization augmentation part -0.4858365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0439 0.0682 0.0195 free energy = -0.213883209796E+02 energy without entropy= -0.208518987797E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3264920E-01 (-0.7936116E-02) number of electron 64.0000046 magnetization augmentation part -0.6155197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0989 0.2537 0.0240 0.0190 free energy = -0.214209701781E+02 energy without entropy= -0.208566721747E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3044933E-02 (-0.7005770E-02) number of electron 64.0000049 magnetization augmentation part -0.6298280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1060 0.3496 0.0336 0.0187 0.0221 free energy = -0.214179252450E+02 energy without entropy= -0.208416117343E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 6) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.3343026E-02 (-0.4580660E-02) number of electron 64.0000047 magnetization augmentation part -0.5116613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1479 0.5582 0.1135 0.0283 0.0184 0.0212 free energy = -0.214145822185E+02 energy without entropy= -0.208647591883E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3229628E-03 (-0.2132649E-02) number of electron 64.0000049 magnetization augmentation part -0.5501112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1444 0.6106 0.1320 0.0559 0.0284 0.0184 0.0211 free energy = -0.214142592556E+02 energy without entropy= -0.208617577024E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 8) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.4079333E-02 (-0.2561481E-02) number of electron 64.0000046 magnetization augmentation part -0.5759251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1402 0.6526 0.1612 0.0830 0.0284 0.0211 0.0185 0.0170 free energy = -0.214183385884E+02 energy without entropy= -0.208509873911E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8837172E-02 (-0.1991468E-02) number of electron 64.0000048 magnetization augmentation part -0.5507594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1512 0.5880 0.3147 0.1419 0.0804 0.0283 0.0212 0.0184 0.0170 free energy = -0.214095014163E+02 energy without entropy= -0.208513848624E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2621006E-02 (-0.2221301E-03) number of electron 64.0000048 magnetization augmentation part -0.5514587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2041 0.7004 0.7004 0.1564 0.1161 0.0791 0.0283 0.0212 0.0184 0.0170 free energy = -0.214121224226E+02 energy without entropy= -0.208533015112E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1724776E-03 (-0.2007045E-03) number of electron 64.0000048 magnetization augmentation part -0.5499296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2411 0.9285 0.9285 0.1754 0.1333 0.0855 0.0749 0.0283 0.0212 0.0184 0.0170 free energy = -0.214122949003E+02 energy without entropy= -0.208548998084E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.3063995E-03 (-0.1382697E-03) number of electron 64.0000048 magnetization augmentation part -0.5513138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2987 1.2152 1.2152 0.3265 0.1662 0.1261 0.0809 0.0708 0.0283 0.0212 0.0184 0.0170 free energy = -0.214119885007E+02 energy without entropy= -0.208531581776E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4204692E-04 (-0.4908789E-04) number of electron 64.0000048 magnetization augmentation part -0.5510446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3228 1.7486 1.0164 0.4109 0.1809 0.1571 0.1231 0.0809 0.0706 0.0283 0.0212 0.0184 0.0170 free energy = -0.214120305476E+02 energy without entropy= -0.208535254029E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 14) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.2349409E-04 (-0.3058946E-04) number of electron 64.0000048 magnetization augmentation part -0.5527987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3258 1.9449 0.9741 0.4751 0.2261 0.1640 0.1244 0.0912 0.0809 0.0704 0.0283 0.0212 0.0184 0.0170 free energy = -0.214120540417E+02 energy without entropy= -0.208525578119E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 15) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2000640E-04 (-0.2750231E-04) number of electron 64.0000048 magnetization augmentation part -0.5514427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3297 2.0642 0.9400 0.5483 0.3099 0.1710 0.1488 0.1253 0.0283 0.0212 0.0184 0.0170 0.0807 0.0701 0.0730 free energy = -0.214120340353E+02 energy without entropy= -0.208539841805E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 16) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) : 0.1241342E-04 (-0.9546531E-05) number of electron 64.0000048 magnetization augmentation part -0.5525572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3338 2.1305 0.8767 0.6537 0.4038 0.2083 0.1688 0.1333 0.1225 0.0283 0.0212 0.0184 0.0170 0.0805 0.0700 0.0734 free energy = -0.214120216219E+02 energy without entropy= -0.208529675502E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 17) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) :-0.7004974E-07 (-0.4125726E-05) number of electron 64.0000048 magnetization augmentation part -0.5525572 magnetization free energy = -0.214120216919E+02 energy without entropy= -0.208531674103E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8061 2 -74.0179 3 -73.9746 4 -96.1997 5 -95.7043 6 -96.1324 7 -96.0973 8 -96.3541 9 -95.6805 10 -78.8814 11 -40.7784 12 -40.5085 13 -41.0795 14 -40.5886 15 -40.2502 16 -40.4369 17 -40.5676 18 -40.7122 19 -40.7421 20 -40.5722 21 -40.6681 22 -40.6144 23 -40.6794 24 -40.6571 25 -40.5071 26 -40.2457 27 -40.6525 28 -40.3817 29 -40.1111 E-fermi : -4.7828 XC(G=0): -3.4154 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6339 2.00000 2 -16.2702 2.00000 3 -16.2587 2.00000 4 -16.2157 2.00000 5 -12.5927 2.00000 6 -12.3731 2.00000 7 -11.7327 2.00000 8 -11.7179 2.00000 9 -11.6638 2.00000 10 -11.5935 2.00000 11 -7.2495 2.00000 12 -7.0190 2.00000 13 -5.3049 2.00139 14 -5.2505 2.00462 15 -5.2199 2.00839 16 -5.0939 2.05024 17 -5.0918 2.05122 18 -5.0664 2.06217 19 -5.0334 2.07068 20 -5.0023 2.06503 21 -4.9615 2.02049 22 -4.9365 1.96324 23 -4.9206 1.91205 24 -4.8889 1.77302 25 -4.8873 1.76477 26 -4.8663 1.64282 27 -4.8489 1.52701 28 -4.8385 1.45202 29 -4.8138 1.25942 30 -4.8083 1.21411 31 -4.7993 1.13929 32 -4.7948 1.10117 33 -4.7765 0.94706 34 -4.7583 0.79482 35 -4.7570 0.78382 36 -4.7438 0.67683 37 -4.7201 0.49720 38 -4.6972 0.34423 39 -4.6873 0.28525 40 -4.6755 0.22126 41 -4.6682 0.18512 42 -4.6581 0.13956 43 -4.6419 0.07731 44 -4.6284 0.03506 45 -4.6170 0.00588 46 -4.5941 -0.03647 47 -4.5862 -0.04654 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6338 2.00000 2 -16.2702 2.00000 3 -16.2587 2.00000 4 -16.2157 2.00000 5 -12.5927 2.00000 6 -12.3731 2.00000 7 -11.7327 2.00000 8 -11.7178 2.00000 9 -11.6638 2.00000 10 -11.5936 2.00000 11 -7.2495 2.00000 12 -7.0190 2.00000 13 -5.3343 2.00068 14 -5.2622 2.00362 15 -5.1478 2.02699 16 -5.1415 2.02936 17 -5.1094 2.04307 18 -5.0396 2.06991 19 -5.0301 2.07087 20 -4.9764 2.04303 21 -4.9456 1.98708 22 -4.9306 1.94571 23 -4.9252 1.92800 24 -4.9076 1.86109 25 -4.8762 1.70327 26 -4.8669 1.64708 27 -4.8447 1.49719 28 -4.8347 1.42376 29 -4.8192 1.30240 30 -4.8070 1.20307 31 -4.8006 1.15003 32 -4.7883 1.04713 33 -4.7712 0.90210 34 -4.7527 0.74831 35 -4.7494 0.72154 36 -4.7378 0.63025 37 -4.7309 0.57680 38 -4.7197 0.49487 39 -4.7092 0.42171 40 -4.6975 0.34588 41 -4.6679 0.18347 42 -4.6613 0.15322 43 -4.6296 0.03855 44 -4.6178 0.00768 45 -4.6148 0.00083 46 -4.6006 -0.02650 47 -4.5801 -0.05294 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6338 2.00000 2 -16.2702 2.00000 3 -16.2587 2.00000 4 -16.2157 2.00000 5 -12.5927 2.00000 6 -12.3731 2.00000 7 -11.7327 2.00000 8 -11.7179 2.00000 9 -11.6638 2.00000 10 -11.5935 2.00000 11 -7.2496 2.00000 12 -7.0189 2.00000 13 -5.3057 2.00137 14 -5.2416 2.00553 15 -5.1917 2.01380 16 -5.1632 2.02165 17 -5.0898 2.05214 18 -5.0643 2.06298 19 -5.0329 2.07072 20 -4.9817 2.04911 21 -4.9663 2.02862 22 -4.9359 1.96152 23 -4.9082 1.86378 24 -4.8899 1.77809 25 -4.8763 1.70363 26 -4.8667 1.64592 27 -4.8581 1.59008 28 -4.8329 1.40969 29 -4.8157 1.27459 30 -4.8084 1.21479 31 -4.7960 1.11188 32 -4.7822 0.99517 33 -4.7683 0.87765 34 -4.7583 0.79419 35 -4.7465 0.69856 36 -4.7306 0.57481 37 -4.7211 0.50474 38 -4.7164 0.47101 39 -4.7079 0.41276 40 -4.6779 0.23337 41 -4.6690 0.18881 42 -4.6511 0.11105 43 -4.6369 0.06062 44 -4.6190 0.01062 45 -4.6159 0.00324 46 -4.6129 -0.00319 47 -4.5831 -0.04989 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6337 2.00000 2 -16.2701 2.00000 3 -16.2587 2.00000 4 -16.2157 2.00000 5 -12.5927 2.00000 6 -12.3730 2.00000 7 -11.7327 2.00000 8 -11.7179 2.00000 9 -11.6638 2.00000 10 -11.5936 2.00000 11 -7.2495 2.00000 12 -7.0189 2.00000 13 -5.3218 2.00093 14 -5.2682 2.00319 15 -5.1930 2.01350 16 -5.1288 2.03450 17 -5.0679 2.06160 18 -5.0452 2.06884 19 -5.0382 2.07013 20 -4.9856 2.05308 21 -4.9591 2.01610 22 -4.9277 1.93649 23 -4.9133 1.88454 24 -4.8922 1.78981 25 -4.8716 1.67556 26 -4.8625 1.61892 27 -4.8479 1.51978 28 -4.8278 1.37053 29 -4.8186 1.29797 30 -4.8052 1.18881 31 -4.8012 1.15543 32 -4.7840 1.01061 33 -4.7779 0.95891 34 -4.7636 0.83892 35 -4.7562 0.77726 36 -4.7399 0.64596 37 -4.7239 0.52525 38 -4.7151 0.46221 39 -4.7040 0.38704 40 -4.6976 0.34650 41 -4.6796 0.24238 42 -4.6563 0.13178 43 -4.6462 0.09246 44 -4.6343 0.05232 45 -4.6220 0.01786 46 -4.5829 -0.05016 47 -4.5633 -0.06503 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.694 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003 -0.321 0.041 0.009 0.003 -0.009 -0.000 -0.000 0.000 -0.010 0.009 1.016 0.026 0.011 -0.001 -0.001 -0.000 -0.007 0.003 0.026 1.000 -0.009 -0.001 -0.002 0.000 0.016 -0.009 0.011 -0.009 1.028 -0.000 0.000 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -243.84692 -176.88755 -342.68382 -37.69057 -12.49944 1.61121 Hartree 323.00086 400.83348 262.96951 -27.23694 -12.33169 11.23633 E(xc) -193.32975 -193.24303 -193.37663 0.01257 -0.06814 -0.03586 Local -714.32692 -857.29484 -541.65224 68.55414 24.84636 -4.64358 n-local 173.71435 167.90831 163.54661 -1.35736 0.41678 -3.71463 augment -34.91123 -33.59161 -32.33937 0.27964 -0.04878 0.97540 Kinetic 667.62029 668.65042 663.96249 -2.94974 0.93096 -4.69091 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.6100341 -18.1555288 -14.1041626 -0.3882744 1.2460376 0.7379618 in kB -12.3204723 -13.4668410 -10.4617452 -0.2880020 0.9242468 0.5473823 external PRESSURE = -12.0830195 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E+02 -.163E+01 -.407E+01 -.109E+02 0.188E+01 0.410E+01 0.440E-01 -.286E+00 0.789E-02 0.630E-02 0.362E-03 0.186E-03 0.101E+02 -.438E+00 -.403E+01 -.103E+02 0.525E+00 0.384E+01 0.125E+00 -.562E-03 0.236E+00 0.821E-02 0.160E-03 0.112E-01 -.295E+02 -.825E+01 -.109E+01 0.294E+02 0.857E+01 0.929E+00 0.233E-01 -.320E+00 0.194E+00 -.122E-01 -.433E-02 -.598E-02 0.548E+00 0.496E+01 0.743E+00 -.719E+00 -.475E+01 -.435E+00 0.158E+00 -.231E+00 -.386E+00 0.946E-03 -.162E-02 0.808E-03 0.432E+01 0.168E+02 -.498E+01 -.715E+01 -.186E+02 0.640E+01 0.281E+01 0.182E+01 -.147E+01 0.280E-02 0.344E-02 0.218E-03 -.654E+01 -.195E+01 -.452E+01 0.663E+01 0.191E+01 0.426E+01 -.221E-01 0.493E-01 0.322E+00 -.923E-03 -.502E-03 0.577E-02 -.731E+01 0.382E+01 0.577E+00 0.750E+01 -.409E+01 -.142E+00 -.219E+00 0.312E+00 -.567E+00 -.340E-02 0.229E-02 -.120E-02 0.359E+01 0.299E+01 0.878E+00 -.365E+01 -.280E+01 -.878E+00 0.115E+00 -.248E+00 -.657E-02 -.356E-02 -.395E-02 -.797E-04 0.309E+02 -.162E+02 0.333E+01 -.336E+02 0.177E+02 -.226E+01 0.269E+01 -.160E+01 -.105E+01 0.220E-02 0.544E-02 -.591E-02 0.119E+01 0.801E+01 0.424E+01 -.790E+00 -.775E+01 -.403E+01 -.474E+00 -.254E+00 -.196E+00 0.226E-01 -.692E-02 -.364E-02 -.819E+01 0.558E+01 0.806E+01 0.105E+02 -.749E+01 -.872E+01 -.229E+01 0.190E+01 0.648E+00 -.332E-03 0.251E-02 -.262E-02 -.288E+01 -.103E+01 0.142E+01 0.285E+01 0.104E+01 -.141E+01 -.153E-01 0.219E-01 -.188E-01 -.760E-03 -.137E-02 0.352E-03 -.194E+02 -.342E+01 0.534E+01 0.219E+02 0.457E+01 -.612E+01 -.257E+01 -.114E+01 0.786E+00 0.203E-03 0.191E-02 0.176E-03 0.179E+01 0.409E-01 -.111E+01 -.173E+01 -.116E+00 0.117E+01 -.152E-01 0.969E-02 -.135E-01 -.201E-03 0.105E-02 0.117E-02 -.166E+01 -.169E+01 0.120E+01 0.161E+01 0.179E+01 -.124E+01 0.128E-01 0.452E-01 0.609E-01 0.696E-03 -.205E-03 -.747E-03 -.505E+01 -.434E+01 0.130E+01 0.503E+01 0.427E+01 -.130E+01 -.269E-01 0.103E+00 -.174E-01 0.138E-02 -.112E-02 0.361E-04 -.253E+01 -.131E+01 -.293E+01 0.253E+01 0.129E+01 0.292E+01 0.705E-03 -.118E-02 0.412E-01 0.902E-03 -.269E-03 0.768E-03 0.219E+01 -.595E+00 -.218E+01 -.217E+01 0.547E+00 0.217E+01 -.170E-01 0.261E-01 -.706E-02 -.162E-03 0.802E-03 0.816E-03 0.632E+01 0.685E+00 0.114E+00 -.627E+01 -.715E+00 -.119E+00 -.113E-01 0.226E-01 -.226E-01 0.997E-03 -.220E-02 -.119E-02 0.270E+01 -.245E+00 -.190E+01 -.275E+01 0.259E+00 0.185E+01 -.212E-01 -.280E-01 0.811E-02 0.244E-02 -.105E-02 0.273E-02 -.916E+00 -.606E+00 0.668E+00 0.901E+00 0.653E+00 -.669E+00 -.668E-02 -.270E-01 0.315E-02 -.236E-02 -.359E-03 -.155E-02 0.182E+01 -.517E+00 0.121E+01 -.181E+01 0.443E+00 -.119E+01 0.623E-02 -.143E-02 -.647E-02 -.966E-04 -.112E-02 -.265E-02 0.141E+01 -.186E+01 -.310E+01 -.146E+01 0.179E+01 0.303E+01 0.283E-01 0.341E-01 0.854E-02 0.131E-02 0.973E-03 0.101E-02 0.302E+01 0.617E+00 -.228E+01 -.295E+01 -.607E+00 0.218E+01 -.287E-01 -.393E-01 0.535E-02 -.789E-03 -.121E-02 0.348E-02 0.511E+01 0.315E+00 0.107E+01 -.505E+01 -.371E+00 -.973E+00 0.102E-01 0.343E-01 -.466E-01 0.143E-02 0.301E-02 0.670E-03 -.131E+01 0.744E+00 -.577E+00 0.139E+01 -.769E+00 0.671E+00 0.526E-02 0.897E-01 0.156E-01 -.735E-03 -.222E-03 -.284E-03 -.168E+01 -.139E+01 -.260E+01 0.164E+01 0.145E+01 0.256E+01 -.178E-01 -.423E-01 0.323E-01 -.215E-02 0.848E-04 0.133E-03 0.482E+01 -.880E+00 0.371E+01 -.480E+01 0.939E+00 -.369E+01 0.177E-01 -.364E-01 0.309E-01 -.120E-03 0.154E-02 -.136E-02 -.411E+01 0.156E+01 0.291E+01 0.414E+01 -.155E+01 -.290E+01 -.345E-01 -.356E-01 0.245E-02 -.446E-03 0.147E-02 -.370E-03 ----------------------------------------------------------------------------------------------- -.294E+00 -.182E+00 0.140E+01 0.977E-14 0.555E-14 -.444E-15 0.274E+00 0.175E+00 -.141E+01 0.242E-01 -.140E-02 0.196E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.36206 12.32065 6.14082 -0.030591 -0.038141 0.033720 14.50228 7.15851 9.86890 -0.006832 0.086815 0.056382 6.63325 5.36932 5.20509 -0.036232 -0.008603 0.028834 1.85608 3.41113 11.39333 -0.012381 -0.026010 -0.077393 4.30335 1.09233 5.26321 -0.023221 0.016598 -0.047189 7.75511 2.87580 10.65968 0.066906 0.006082 0.069524 4.72116 -0.78527 11.62254 -0.037580 0.044902 -0.133115 10.17215 0.02532 6.66278 0.058055 -0.068344 -0.006792 0.05297 8.48602 3.81145 0.057838 -0.042914 0.008612 2.76212 5.42784 4.30695 -0.052528 0.001055 0.008202 1.20950 7.53489 3.45791 0.031691 0.001373 -0.018041 7.99035 7.90295 1.72882 -0.045085 0.032089 -0.012832 5.66714 1.68546 4.85450 -0.043249 0.008222 0.002953 11.98567 12.30081 11.69571 0.045911 -0.063903 0.050616 1.72585 8.60443 0.32997 -0.034807 0.141468 0.019459 4.54738 8.74562 4.03438 -0.046182 0.031283 -0.015085 3.68605 7.29678 8.39551 0.002600 -0.021600 0.036227 10.47989 8.89118 10.53174 0.001105 -0.020701 -0.016893 14.32393 4.27712 5.31359 0.037108 -0.008969 -0.029491 13.07341 2.80719 8.58246 -0.075891 -0.014447 -0.038084 10.52267 5.01828 6.13622 -0.024520 0.020213 0.000724 11.91496 3.09731 2.41056 0.011030 -0.076441 0.010498 -0.11125 10.94883 9.74487 -0.022781 -0.031588 -0.059438 11.38641 5.18548 10.68802 0.040793 -0.029766 -0.096790 12.46590 8.16687 6.94407 0.074070 -0.017728 0.054707 7.01161 9.89747 8.36540 0.088447 0.064595 0.109656 7.71634 6.79268 8.92183 -0.059467 0.019449 -0.002730 12.72800 -0.77705 3.12307 0.042881 0.024227 0.053306 8.03505 1.73094 3.08356 -0.007089 -0.029217 0.010453 ----------------------------------------------------------------------------------- total drift: 0.003988 -0.008215 -0.002864 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.4120216919 eV energy without entropy= -20.8531674103 energy(sigma->0) = -21.22573693 d Force = 0.1320543E-01[ 0.146E-01, 0.118E-01] d Energy = 0.1320540E-01 0.268E-07 d Force = 0.2659363E+00[ 0.251E+00, 0.281E+00] d Ewald = 0.2659227E+00 0.136E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.929E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 150.0964 eigenvalue spectrum of G is755.8219534.8442234.5826223.6645 39.4111 39.4111 41.5436 16.7281 16.7281 16.4745 9.6954 9.6954 12.6523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8322950E-01 (-0.1298646E+01) number of electron 64.0000011 magnetization augmentation part -0.5568050 magnetization free energy = -0.213287921231E+02 energy without entropy= -0.207624184588E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.1475109E+00 (-0.6106035E-01) number of electron 64.0000024 magnetization augmentation part -0.3505747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0374 0.0374 free energy = -0.214763030270E+02 energy without entropy= -0.210210710644E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1109033E+00 (-0.3188665E-01) number of electron 64.0000004 magnetization augmentation part -0.6047399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0898 0.1557 0.0239 free energy = -0.213653997071E+02 energy without entropy= -0.207884657268E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.1173277E-01 (-0.1780819E-01) number of electron 64.0000015 magnetization augmentation part -0.6578493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1012 0.2542 0.0282 0.0213 free energy = -0.213771324765E+02 energy without entropy= -0.208002441710E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1427795E-01 (-0.1552999E-01) number of electron 64.0000012 magnetization augmentation part -0.5505808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1200 0.3788 0.0594 0.0238 0.0182 free energy = -0.213628545257E+02 energy without entropy= -0.208187872863E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 6) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.9798697E-02 (-0.1045098E-01) number of electron 64.0000009 magnetization augmentation part -0.4309059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1389 0.5279 0.0952 0.0310 0.0231 0.0174 free energy = -0.213726532227E+02 energy without entropy= -0.208386285401E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 7) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.1618864E-01 (-0.6623334E-02) number of electron 64.0000013 magnetization augmentation part -0.5739812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1439 0.5889 0.1334 0.0713 0.0298 0.0228 0.0173 free energy = -0.213564645823E+02 energy without entropy= -0.207881098509E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 8) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.8119783E-02 (-0.5410434E-02) number of electron 64.0000009 magnetization augmentation part -0.5517410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1331 0.6079 0.1545 0.0781 0.0301 0.0173 0.0229 0.0210 free energy = -0.213645843650E+02 energy without entropy= -0.208080824047E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 9) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.1198530E-01 (-0.3069859E-02) number of electron 64.0000012 magnetization augmentation part -0.5451408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1415 0.5215 0.3170 0.1270 0.0768 0.0297 0.0231 0.0173 0.0198 free energy = -0.213525990672E+02 energy without entropy= -0.207915270512E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2912113E-02 (-0.7711311E-03) number of electron 64.0000012 magnetization augmentation part -0.5441733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1787 0.5991 0.5991 0.1418 0.1033 0.0749 0.0297 0.0231 0.0173 0.0198 free energy = -0.213555111801E+02 energy without entropy= -0.207960928107E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1095197E-03 (-0.5115169E-03) number of electron 64.0000012 magnetization augmentation part -0.5482265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2357 0.8998 0.8998 0.1773 0.1343 0.0834 0.0729 0.0297 0.0231 0.0173 0.0198 free energy = -0.213556206998E+02 energy without entropy= -0.207924005593E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4004798E-03 (-0.3519696E-03) number of electron 64.0000011 magnetization augmentation part -0.5516660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2941 1.2282 1.2282 0.2562 0.1574 0.1235 0.0797 0.0718 0.0297 0.0231 0.0173 0.0198 free energy = -0.213552202201E+02 energy without entropy= -0.207910372834E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 13) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.7828352E-05 (-0.2018492E-03) number of electron 64.0000011 magnetization augmentation part -0.5513613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3074 1.7357 1.0211 0.2930 0.1681 0.1303 0.1002 0.0787 0.0715 0.0297 0.0231 0.0173 0.0198 free energy = -0.213552280484E+02 energy without entropy= -0.207928954503E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1294919E-03 (-0.1184514E-03) number of electron 64.0000011 magnetization augmentation part -0.5565799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3076 1.8945 0.9812 0.3112 0.2168 0.1540 0.1203 0.0842 0.0755 0.0711 0.0297 0.0231 0.0173 0.0198 free energy = -0.213550985565E+02 energy without entropy= -0.207892338136E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2610021E-04 (-0.6382209E-04) number of electron 64.0000012 magnetization augmentation part -0.5543350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3106 1.9722 0.9594 0.3466 0.3466 0.1565 0.1305 0.1204 0.0820 0.0743 0.0706 0.0297 0.0231 0.0173 0.0198 free energy = -0.213551246567E+02 energy without entropy= -0.207912977528E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9527152E-05 (-0.4479816E-04) number of electron 64.0000012 magnetization augmentation part -0.5539312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3274 2.0793 0.9018 0.5824 0.4339 0.2017 0.1642 0.1280 0.1047 0.0297 0.0231 0.0173 0.0198 0.0812 0.0736 0.0703 free energy = -0.213551341839E+02 energy without entropy= -0.207904106415E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3777093E-05 (-0.3365510E-04) number of electron 64.0000012 magnetization augmentation part -0.5513036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3566 2.2658 0.9219 0.9219 0.4767 0.2615 0.1634 0.1470 0.1283 0.0297 0.0231 0.0173 0.0198 0.1039 0.0812 0.0703 0.0735 free energy = -0.213551304068E+02 energy without entropy= -0.207924595962E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 18) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.7106751E-05 (-0.1206056E-04) number of electron 64.0000012 magnetization augmentation part -0.5505686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3545 2.2952 0.9372 0.9372 0.4815 0.2587 0.2587 0.1562 0.1562 0.1271 0.0297 0.0231 0.0173 0.0198 0.1032 0.0811 0.0703 0.0734 free energy = -0.213551233001E+02 energy without entropy= -0.207921699175E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 19) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) : 0.2613145E-05 (-0.2488003E-05) number of electron 64.0000012 magnetization augmentation part -0.5505686 magnetization free energy = -0.213551206869E+02 energy without entropy= -0.207919414928E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8046 2 -74.0143 3 -73.9764 4 -96.2002 5 -95.7008 6 -96.1272 7 -96.1000 8 -96.3499 9 -95.6857 10 -78.8808 11 -40.7901 12 -40.5087 13 -41.0750 14 -40.5871 15 -40.2494 16 -40.4430 17 -40.5706 18 -40.7093 19 -40.7397 20 -40.5771 21 -40.6676 22 -40.6131 23 -40.6719 24 -40.6530 25 -40.5045 26 -40.2543 27 -40.6527 28 -40.3781 29 -40.1139 E-fermi : -4.7824 XC(G=0): -3.4166 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6329 2.00000 2 -16.2690 2.00000 3 -16.2590 2.00000 4 -16.2153 2.00000 5 -12.5889 2.00000 6 -12.3839 2.00000 7 -11.7313 2.00000 8 -11.7183 2.00000 9 -11.6624 2.00000 10 -11.5958 2.00000 11 -7.2472 2.00000 12 -7.0260 2.00000 13 -5.3034 2.00143 14 -5.2473 2.00490 15 -5.2152 2.00908 16 -5.0916 2.05114 17 -5.0875 2.05300 18 -5.0623 2.06358 19 -5.0320 2.07075 20 -5.0040 2.06600 21 -4.9589 2.01656 22 -4.9377 1.96744 23 -4.9195 1.90931 24 -4.8870 1.76515 25 -4.8849 1.75394 26 -4.8661 1.64426 27 -4.8492 1.53215 28 -4.8386 1.45555 29 -4.8129 1.25491 30 -4.8083 1.21744 31 -4.7993 1.14271 32 -4.7946 1.10312 33 -4.7764 0.94883 34 -4.7585 0.79962 35 -4.7568 0.78503 36 -4.7431 0.67417 37 -4.7197 0.49720 38 -4.6984 0.35389 39 -4.6884 0.29374 40 -4.6759 0.22500 41 -4.6678 0.18486 42 -4.6582 0.14143 43 -4.6423 0.07983 44 -4.6278 0.03437 45 -4.6170 0.00675 46 -4.5952 -0.03424 47 -4.5846 -0.04794 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6328 2.00000 2 -16.2690 2.00000 3 -16.2590 2.00000 4 -16.2153 2.00000 5 -12.5889 2.00000 6 -12.3838 2.00000 7 -11.7313 2.00000 8 -11.7182 2.00000 9 -11.6624 2.00000 10 -11.5958 2.00000 11 -7.2472 2.00000 12 -7.0260 2.00000 13 -5.3309 2.00073 14 -5.2597 2.00379 15 -5.1445 2.02807 16 -5.1402 2.02972 17 -5.1041 2.04535 18 -5.0398 2.06982 19 -5.0297 2.07088 20 -4.9748 2.04140 21 -4.9442 1.98465 22 -4.9301 1.94515 23 -4.9239 1.92497 24 -4.9057 1.85456 25 -4.8745 1.69542 26 -4.8659 1.64273 27 -4.8442 1.49618 28 -4.8341 1.42178 29 -4.8185 1.30002 30 -4.8057 1.19554 31 -4.8012 1.15867 32 -4.7875 1.04305 33 -4.7707 0.90095 34 -4.7524 0.74933 35 -4.7495 0.72560 36 -4.7370 0.62615 37 -4.7321 0.58879 38 -4.7202 0.50046 39 -4.7073 0.41170 40 -4.6975 0.34821 41 -4.6679 0.18524 42 -4.6608 0.15301 43 -4.6300 0.04069 44 -4.6181 0.00941 45 -4.6138 -0.00058 46 -4.6010 -0.02512 47 -4.5799 -0.05272 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6328 2.00000 2 -16.2690 2.00000 3 -16.2590 2.00000 4 -16.2153 2.00000 5 -12.5888 2.00000 6 -12.3838 2.00000 7 -11.7313 2.00000 8 -11.7183 2.00000 9 -11.6625 2.00000 10 -11.5958 2.00000 11 -7.2472 2.00000 12 -7.0260 2.00000 13 -5.3034 2.00143 14 -5.2372 2.00599 15 -5.1874 2.01474 16 -5.1620 2.02192 17 -5.0871 2.05321 18 -5.0619 2.06372 19 -5.0327 2.07070 20 -4.9815 2.04934 21 -4.9644 2.02614 22 -4.9364 1.96387 23 -4.9052 1.85258 24 -4.8871 1.76563 25 -4.8772 1.71082 26 -4.8651 1.63797 27 -4.8567 1.58305 28 -4.8324 1.40881 29 -4.8158 1.27868 30 -4.8083 1.21738 31 -4.7953 1.10898 32 -4.7820 0.99683 33 -4.7687 0.88456 34 -4.7592 0.80529 35 -4.7461 0.69802 36 -4.7297 0.57075 37 -4.7212 0.50799 38 -4.7157 0.46895 39 -4.7080 0.41612 40 -4.6782 0.23721 41 -4.6692 0.19144 42 -4.6531 0.12044 43 -4.6354 0.05709 44 -4.6195 0.01276 45 -4.6170 0.00665 46 -4.6141 0.00027 47 -4.5802 -0.05249 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2690 2.00000 3 -16.2589 2.00000 4 -16.2153 2.00000 5 -12.5888 2.00000 6 -12.3838 2.00000 7 -11.7313 2.00000 8 -11.7182 2.00000 9 -11.6625 2.00000 10 -11.5958 2.00000 11 -7.2472 2.00000 12 -7.0259 2.00000 13 -5.3189 2.00099 14 -5.2627 2.00355 15 -5.1913 2.01381 16 -5.1287 2.03441 17 -5.0647 2.06270 18 -5.0450 2.06879 19 -5.0371 2.07023 20 -4.9853 2.05316 21 -4.9573 2.01350 22 -4.9283 1.93948 23 -4.9099 1.87224 24 -4.8890 1.77551 25 -4.8692 1.66319 26 -4.8609 1.61082 27 -4.8470 1.51664 28 -4.8259 1.35864 29 -4.8188 1.30243 30 -4.8053 1.19272 31 -4.8014 1.15989 32 -4.7826 1.00204 33 -4.7771 0.95548 34 -4.7629 0.83571 35 -4.7572 0.78854 36 -4.7398 0.64806 37 -4.7244 0.53101 38 -4.7151 0.46476 39 -4.7038 0.38860 40 -4.6978 0.35023 41 -4.6796 0.24449 42 -4.6561 0.13259 43 -4.6462 0.09371 44 -4.6337 0.05155 45 -4.6225 0.02014 46 -4.5821 -0.05058 47 -4.5641 -0.06443 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.695 -0.321 -0.010 -0.007 0.016 0.001 0.001 -0.003 -0.321 0.041 0.009 0.004 -0.010 -0.000 -0.000 0.000 -0.010 0.009 1.016 0.026 0.012 -0.001 -0.001 -0.000 -0.007 0.004 0.026 1.002 -0.008 -0.001 -0.002 0.000 0.016 -0.010 0.012 -0.008 1.028 -0.000 0.000 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.002 0.000 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.82052 -178.61158 -342.88310 -37.98884 -12.56261 2.04803 Hartree 324.22108 399.40104 262.83411 -27.44730 -12.34864 11.42356 E(xc) -193.33534 -193.24639 -193.37660 0.01359 -0.06843 -0.03426 Local -716.48482 -854.03171 -541.41070 69.08850 25.01120 -5.34249 n-local 173.66357 167.85705 163.53504 -1.41859 0.37776 -3.67995 augment -34.89236 -33.57594 -32.33678 0.29471 -0.04081 0.96511 Kinetic 667.82959 668.74542 664.18902 -2.90681 0.90802 -4.69502 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.3495070 -17.9928277 -13.9797208 -0.3647291 1.2764879 0.6849659 in kB -12.1272266 -13.3461577 -10.3694406 -0.2705373 0.9468334 0.5080726 external PRESSURE = -11.9476083 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.109E+02 -.139E+01 -.411E+01 -.110E+02 0.163E+01 0.413E+01 0.601E-01 -.274E+00 0.194E-01 0.749E-03 0.181E-02 -.324E-02 0.102E+02 -.683E+00 -.398E+01 -.104E+02 0.800E+00 0.379E+01 0.145E+00 -.382E-01 0.250E+00 -.477E-02 -.909E-02 0.148E-02 -.296E+02 -.831E+01 -.108E+01 0.295E+02 0.863E+01 0.917E+00 0.465E-02 -.326E+00 0.178E+00 0.255E-01 -.533E-02 0.596E-02 0.631E+00 0.514E+01 0.881E+00 -.794E+00 -.496E+01 -.584E+00 0.143E+00 -.188E+00 -.374E+00 0.113E-02 -.412E-02 0.163E-02 0.453E+01 0.168E+02 -.511E+01 -.737E+01 -.186E+02 0.651E+01 0.282E+01 0.181E+01 -.146E+01 0.184E-02 -.738E-02 0.207E-02 -.661E+01 -.188E+01 -.454E+01 0.671E+01 0.182E+01 0.431E+01 -.231E-01 0.673E-01 0.293E+00 -.376E-02 -.174E-02 -.455E-02 -.725E+01 0.380E+01 0.756E+00 0.742E+01 -.406E+01 -.360E+00 -.205E+00 0.294E+00 -.534E+00 0.218E-02 -.676E-04 0.546E-02 0.321E+01 0.312E+01 0.807E+00 -.327E+01 -.299E+01 -.772E+00 0.117E+00 -.199E+00 -.577E-01 -.139E-02 0.625E-02 -.390E-03 0.309E+02 -.162E+02 0.349E+01 -.335E+02 0.178E+02 -.243E+01 0.267E+01 -.163E+01 -.104E+01 -.947E-02 0.123E-01 -.753E-02 0.159E+01 0.764E+01 0.425E+01 -.123E+01 -.737E+01 -.403E+01 -.407E+00 -.264E+00 -.212E+00 0.127E-01 -.427E-02 -.653E-02 -.810E+01 0.579E+01 0.778E+01 0.104E+02 -.772E+01 -.842E+01 -.229E+01 0.192E+01 0.624E+00 -.669E-02 0.688E-02 -.389E-02 -.290E+01 -.106E+01 0.145E+01 0.287E+01 0.107E+01 -.144E+01 -.155E-01 0.225E-01 -.188E-01 0.796E-03 0.171E-02 -.184E-02 -.194E+02 -.333E+01 0.531E+01 0.219E+02 0.447E+01 -.609E+01 -.258E+01 -.113E+01 0.787E+00 -.845E-03 -.329E-02 0.177E-02 0.174E+01 0.662E-01 -.114E+01 -.168E+01 -.145E+00 0.119E+01 -.156E-01 0.854E-02 -.141E-01 0.267E-03 0.768E-04 0.139E-02 -.164E+01 -.169E+01 0.125E+01 0.159E+01 0.179E+01 -.129E+01 0.117E-01 0.446E-01 0.606E-01 -.308E-03 0.239E-02 -.416E-03 -.497E+01 -.440E+01 0.127E+01 0.495E+01 0.432E+01 -.127E+01 -.264E-01 0.103E+00 -.183E-01 0.181E-02 0.487E-02 -.156E-02 -.248E+01 -.133E+01 -.294E+01 0.249E+01 0.132E+01 0.293E+01 0.505E-03 -.644E-03 0.410E-01 0.720E-03 -.540E-04 0.336E-02 0.212E+01 -.614E+00 -.214E+01 -.210E+01 0.569E+00 0.213E+01 -.175E-01 0.261E-01 -.653E-02 -.735E-03 0.165E-03 0.105E-02 0.617E+01 0.623E+00 0.164E+00 -.614E+01 -.659E+00 -.164E+00 -.129E-01 0.217E-01 -.220E-01 -.428E-02 -.242E-02 -.813E-03 0.271E+01 -.189E+00 -.193E+01 -.276E+01 0.201E+00 0.187E+01 -.202E-01 -.278E-01 0.723E-02 -.108E-02 -.315E-03 0.361E-03 -.927E+00 -.630E+00 0.642E+00 0.915E+00 0.677E+00 -.646E+00 -.620E-02 -.276E-01 0.296E-02 -.280E-03 -.117E-02 -.132E-03 0.178E+01 -.475E+00 0.123E+01 -.177E+01 0.405E+00 -.121E+01 0.677E-02 -.128E-02 -.598E-02 0.571E-03 -.629E-03 -.120E-03 0.142E+01 -.173E+01 -.312E+01 -.147E+01 0.168E+01 0.305E+01 0.289E-01 0.361E-01 0.906E-02 -.515E-06 0.296E-03 0.104E-02 0.293E+01 0.562E+00 -.229E+01 -.286E+01 -.554E+00 0.219E+01 -.300E-01 -.394E-01 0.478E-02 0.205E-03 0.328E-03 0.446E-03 0.507E+01 0.242E+00 0.104E+01 -.500E+01 -.298E+00 -.940E+00 0.105E-01 0.343E-01 -.470E-01 -.793E-03 -.268E-03 0.280E-03 -.136E+01 0.660E+00 -.605E+00 0.144E+01 -.701E+00 0.701E+00 0.515E-02 0.877E-01 0.159E-01 0.114E-02 0.122E-02 0.218E-02 -.170E+01 -.142E+01 -.258E+01 0.166E+01 0.148E+01 0.255E+01 -.186E-01 -.422E-01 0.322E-01 0.605E-03 -.494E-05 0.109E-02 0.474E+01 -.871E+00 0.367E+01 -.472E+01 0.930E+00 -.364E+01 0.174E-01 -.358E-01 0.313E-01 0.120E-02 0.150E-02 -.901E-03 -.415E+01 0.156E+01 0.300E+01 0.418E+01 -.156E+01 -.298E+01 -.343E-01 -.365E-01 0.459E-02 0.103E-02 -.124E-02 -.449E-04 ----------------------------------------------------------------------------------------------- -.357E+00 -.216E+00 0.144E+01 0.888E-14 -.133E-14 -.888E-15 0.345E+00 0.202E+00 -.145E+01 0.179E-01 -.153E-02 -.242E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37322 12.33264 6.14556 -0.025484 -0.032487 0.038969 14.50408 7.13421 9.84698 0.000550 0.069965 0.065707 6.64602 5.36871 5.19123 -0.044457 -0.010396 0.023490 1.86485 3.41998 11.41528 -0.019575 -0.011759 -0.075236 4.31435 1.09285 5.26955 -0.023426 0.014598 -0.050891 7.72711 2.87789 10.63575 0.069293 0.012347 0.060222 4.73867 -0.80465 11.66269 -0.033619 0.038816 -0.131164 10.15854 0.05099 6.65493 0.061649 -0.057340 -0.023009 0.04283 8.49171 3.80350 0.052960 -0.037100 0.008734 2.78476 5.42979 4.30378 -0.027691 0.002527 0.004956 1.19658 7.53334 3.46413 0.038068 -0.005989 -0.017091 8.00665 7.89227 1.73228 -0.045722 0.033577 -0.013541 5.68101 1.68021 4.86058 -0.046917 0.007430 0.005409 11.97211 12.31574 11.67509 0.046499 -0.070063 0.043775 1.73985 8.55743 0.32429 -0.038129 0.143758 0.022980 4.55824 8.73956 4.03897 -0.046829 0.026597 -0.017884 3.69024 7.30930 8.38373 0.002541 -0.017235 0.034807 10.47960 8.90035 10.53843 0.000597 -0.018944 -0.013255 14.31104 4.27893 5.32903 0.018255 -0.016575 -0.022359 13.08595 2.81044 8.58925 -0.070256 -0.015600 -0.043787 10.53283 5.01210 6.13469 -0.019331 0.019098 -0.000880 11.91396 3.12040 2.41194 0.011079 -0.070582 0.013456 -0.10227 10.96326 9.75633 -0.023147 -0.014961 -0.061905 11.36584 5.18033 10.71421 0.033172 -0.031034 -0.093808 12.44288 8.17598 6.93869 0.074823 -0.020782 0.050931 6.97651 9.86929 8.33575 0.086582 0.048485 0.114696 7.73046 6.78753 8.92370 -0.062957 0.021374 -0.001211 12.70729 -0.77669 3.11254 0.037467 0.025528 0.052774 8.03619 1.74503 3.08405 -0.005993 -0.033255 0.025116 ----------------------------------------------------------------------------------- total drift: 0.006108 -0.015373 -0.007077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.3551206869 eV energy without entropy= -20.7919414928 energy(sigma->0) = -21.16739429 d Force =-0.5681430E-01[-0.553E-01,-0.584E-01] d Energy =-0.5690101E-01 0.867E-04 d Force = 0.8968291E+00[ 0.866E+00, 0.927E+00] d Ewald = 0.8969206E+00-0.915E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.880E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 177.0705 eigenvalue spectrum of G is950.9191490.9067490.9067222.8486127.5212 41.4590 36.1918 36.1918 18.0318 18.0318 9.3082 9.3082 15.0418 12.3197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1915995E+00 (-0.3929547E+01) number of electron 63.9999980 magnetization augmentation part -0.5640049 magnetization free energy = -0.211635237572E+02 energy without entropy= -0.205906302164E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.4649648E+00 (-0.1849322E+00) number of electron 63.9999988 magnetization augmentation part -0.0691700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0490 0.0490 free energy = -0.216284885745E+02 energy without entropy= -0.212854718490E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.3426681E+00 (-0.5749011E-01) number of electron 63.9999969 magnetization augmentation part -0.6857730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0909 0.1532 0.0287 free energy = -0.212858204900E+02 energy without entropy= -0.207200521228E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 4) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.5139153E-01 (-0.5184312E-01) number of electron 63.9999994 magnetization augmentation part -0.7443452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1076 0.2670 0.0345 0.0214 free energy = -0.213372120239E+02 energy without entropy= -0.207780518973E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8013376E-01 (-0.3850527E-01) number of electron 63.9999980 magnetization augmentation part -0.4901870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1543 0.4810 0.0829 0.0332 0.0203 free energy = -0.212570782671E+02 energy without entropy= -0.207064996633E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 6) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.3951719E-01 (-0.2373960E-01) number of electron 63.9999977 magnetization augmentation part -0.5228415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1397 0.5274 0.0927 0.0334 0.0198 0.0253 free energy = -0.212965954604E+02 energy without entropy= -0.207803564768E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 7) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3444208E-01 (-0.2182119E-01) number of electron 63.9999980 magnetization augmentation part -0.5896699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1472 0.5923 0.1438 0.0750 0.0329 0.0187 0.0205 free energy = -0.212621533799E+02 energy without entropy= -0.206831620079E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 8) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.1168206E-02 (-0.1398605E-01) number of electron 63.9999980 magnetization augmentation part -0.5764793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1326 0.5982 0.1589 0.0773 0.0330 0.0229 0.0204 0.0175 free energy = -0.212609851742E+02 energy without entropy= -0.206863082179E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 9) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1757368E-01 (-0.7246553E-02) number of electron 63.9999981 magnetization augmentation part -0.5283745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1523 0.4608 0.4608 0.1297 0.0769 0.0327 0.0208 0.0193 0.0176 free energy = -0.212434114932E+02 energy without entropy= -0.206835370416E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5664410E-02 (-0.2710195E-02) number of electron 63.9999980 magnetization augmentation part -0.5342560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1884 0.6404 0.6404 0.1360 0.1130 0.0756 0.0327 0.0208 0.0194 0.0175 free energy = -0.212490759030E+02 energy without entropy= -0.206878153770E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1315150E-03 (-0.1815753E-02) number of electron 63.9999980 magnetization augmentation part -0.5434744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2510 0.9664 0.9664 0.1949 0.1358 0.0819 0.0738 0.0327 0.0208 0.0194 0.0175 free energy = -0.212492074180E+02 energy without entropy= -0.206806912204E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1055304E-02 (-0.1162737E-02) number of electron 63.9999979 magnetization augmentation part -0.5553968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2962 1.2408 1.2408 0.2562 0.1481 0.1304 0.0783 0.0728 0.0327 0.0208 0.0194 0.0175 free energy = -0.212481521143E+02 energy without entropy= -0.206758133174E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.3086520E-03 (-0.7092015E-03) number of electron 63.9999980 magnetization augmentation part -0.5530597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3052 1.6323 1.0833 0.2945 0.1669 0.1352 0.1092 0.0779 0.0721 0.0327 0.0208 0.0194 0.0175 free energy = -0.212478434623E+02 energy without entropy= -0.206803430469E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1521656E-03 (-0.4135964E-03) number of electron 63.9999980 magnetization augmentation part -0.5620524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3170 1.9235 0.9985 0.3771 0.2255 0.1490 0.1279 0.0824 0.0749 0.0713 0.0327 0.0208 0.0194 0.0175 free energy = -0.212476912967E+02 energy without entropy= -0.206733094785E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2716389E-04 (-0.2204973E-03) number of electron 63.9999980 magnetization augmentation part -0.5557630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3225 2.0392 0.9685 0.4630 0.2888 0.1677 0.1456 0.1258 0.0811 0.0749 0.0705 0.0327 0.0208 0.0194 0.0175 free energy = -0.212477184606E+02 energy without entropy= -0.206767107258E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3236993E-04 (-0.1307731E-03) number of electron 63.9999980 magnetization augmentation part -0.5542251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3393 2.1600 0.9004 0.6618 0.4155 0.2220 0.1580 0.1343 0.1205 0.0813 0.0748 0.0706 0.0327 0.0208 0.0194 0.0175 free energy = -0.212476860906E+02 energy without entropy= -0.206770243017E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7105268E-04 (-0.9660156E-04) number of electron 63.9999980 magnetization augmentation part -0.5480709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3648 2.3174 0.9529 0.9529 0.4855 0.2523 0.1712 0.1423 0.1320 0.1128 0.0814 0.0749 0.0706 0.0327 0.0208 0.0194 0.0175 free energy = -0.212477571433E+02 energy without entropy= -0.206803184989E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 18) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.4683552E-04 (-0.4828504E-04) number of electron 63.9999980 magnetization augmentation part -0.5487335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3674 2.3742 0.9952 0.9952 0.5003 0.2531 0.2531 0.1650 0.1522 0.1286 0.1116 0.0327 0.0208 0.0194 0.0175 0.0814 0.0749 0.0706 free energy = -0.212477103078E+02 energy without entropy= -0.206793969127E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1057821E-05 (-0.1894101E-04) number of electron 63.9999980 magnetization augmentation part -0.5501639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3705 2.4161 1.0177 1.0177 0.5243 0.4215 0.2577 0.1688 0.1595 0.0327 0.0208 0.0175 0.0194 0.1285 0.1285 0.1105 0.0814 0.0706 0.0749 free energy = -0.212477092500E+02 energy without entropy= -0.206792008432E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 20) --------------------------------------- eigenvalue-minimisations : 451 total energy-change (2. order) : 0.1281192E-06 (-0.8672905E-05) number of electron 63.9999980 magnetization augmentation part -0.5501639 magnetization free energy = -0.212477091219E+02 energy without entropy= -0.206785976526E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8042 2 -74.0113 3 -73.9795 4 -96.2003 5 -95.6974 6 -96.1172 7 -96.1028 8 -96.3441 9 -95.7031 10 -78.8804 11 -40.8089 12 -40.5140 13 -41.0626 14 -40.5869 15 -40.2482 16 -40.4533 17 -40.5810 18 -40.7090 19 -40.7350 20 -40.5852 21 -40.6732 22 -40.6154 23 -40.6654 24 -40.6539 25 -40.5050 26 -40.2613 27 -40.6473 28 -40.3698 29 -40.1229 E-fermi : -4.7835 XC(G=0): -3.4191 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6328 2.00000 2 -16.2695 2.00000 3 -16.2607 2.00000 4 -16.2159 2.00000 5 -12.5802 2.00000 6 -12.4041 2.00000 7 -11.7293 2.00000 8 -11.7198 2.00000 9 -11.6593 2.00000 10 -11.5968 2.00000 11 -7.2436 2.00000 12 -7.0419 2.00000 13 -5.2987 2.00164 14 -5.2385 2.00597 15 -5.2078 2.01059 16 -5.0898 2.05247 17 -5.0833 2.05538 18 -5.0544 2.06659 19 -5.0318 2.07083 20 -5.0076 2.06708 21 -4.9537 2.00383 22 -4.9382 1.96595 23 -4.9204 1.90872 24 -4.8850 1.74813 25 -4.8839 1.74253 26 -4.8666 1.64058 27 -4.8530 1.55023 28 -4.8421 1.47332 29 -4.8141 1.25534 30 -4.8090 1.21377 31 -4.8017 1.15356 32 -4.7963 1.10827 33 -4.7783 0.95596 34 -4.7602 0.80373 35 -4.7578 0.78436 36 -4.7449 0.68023 37 -4.7208 0.49683 38 -4.7021 0.37016 39 -4.6902 0.29780 40 -4.6811 0.24692 41 -4.6675 0.17815 42 -4.6593 0.14163 43 -4.6444 0.08326 44 -4.6278 0.03116 45 -4.6172 0.00466 46 -4.5976 -0.03231 47 -4.5815 -0.05225 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2695 2.00000 3 -16.2607 2.00000 4 -16.2159 2.00000 5 -12.5802 2.00000 6 -12.4040 2.00000 7 -11.7293 2.00000 8 -11.7198 2.00000 9 -11.6593 2.00000 10 -11.5969 2.00000 11 -7.2436 2.00000 12 -7.0419 2.00000 13 -5.3223 2.00093 14 -5.2539 2.00438 15 -5.1424 2.02931 16 -5.1389 2.03067 17 -5.0941 2.05051 18 -5.0415 2.06972 19 -5.0289 2.07091 20 -4.9731 2.03762 21 -4.9436 1.98030 22 -4.9310 1.94452 23 -4.9215 1.91258 24 -4.9045 1.84442 25 -4.8733 1.68154 26 -4.8655 1.63311 27 -4.8454 1.49665 28 -4.8347 1.41803 29 -4.8210 1.31101 30 -4.8060 1.18922 31 -4.8027 1.16155 32 -4.7877 1.03511 33 -4.7721 0.90320 34 -4.7537 0.75085 35 -4.7510 0.72882 36 -4.7365 0.61366 37 -4.7355 0.60658 38 -4.7219 0.50487 39 -4.7081 0.40961 40 -4.6987 0.34851 41 -4.6691 0.18578 42 -4.6629 0.15736 43 -4.6306 0.03914 44 -4.6185 0.00771 45 -4.6137 -0.00313 46 -4.6016 -0.02608 47 -4.5811 -0.05269 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2695 2.00000 3 -16.2607 2.00000 4 -16.2159 2.00000 5 -12.5801 2.00000 6 -12.4041 2.00000 7 -11.7293 2.00000 8 -11.7198 2.00000 9 -11.6593 2.00000 10 -11.5968 2.00000 11 -7.2436 2.00000 12 -7.0419 2.00000 13 -5.2969 2.00171 14 -5.2279 2.00733 15 -5.1795 2.01704 16 -5.1611 2.02256 17 -5.0849 2.05467 18 -5.0590 2.06512 19 -5.0334 2.07074 20 -4.9809 2.04744 21 -4.9605 2.01744 22 -4.9362 1.96014 23 -4.9034 1.83942 24 -4.8849 1.74785 25 -4.8809 1.72565 26 -4.8646 1.62796 27 -4.8559 1.57056 28 -4.8330 1.40490 29 -4.8197 1.30033 30 -4.8103 1.22433 31 -4.7957 1.10321 32 -4.7838 1.00278 33 -4.7722 0.90415 34 -4.7610 0.81107 35 -4.7473 0.69871 36 -4.7294 0.56011 37 -4.7237 0.51798 38 -4.7176 0.47452 39 -4.7092 0.41670 40 -4.6810 0.24590 41 -4.6718 0.19909 42 -4.6581 0.13643 43 -4.6346 0.05094 44 -4.6207 0.01296 45 -4.6200 0.01126 46 -4.6168 0.00374 47 -4.5750 -0.05797 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2695 2.00000 3 -16.2606 2.00000 4 -16.2159 2.00000 5 -12.5801 2.00000 6 -12.4040 2.00000 7 -11.7293 2.00000 8 -11.7198 2.00000 9 -11.6593 2.00000 10 -11.5969 2.00000 11 -7.2436 2.00000 12 -7.0418 2.00000 13 -5.3097 2.00126 14 -5.2556 2.00422 15 -5.1865 2.01524 16 -5.1305 2.03410 17 -5.0632 2.06368 18 -5.0476 2.06844 19 -5.0299 2.07090 20 -4.9856 2.05233 21 -4.9569 2.01058 22 -4.9289 1.93771 23 -4.9064 1.85284 24 -4.8849 1.74789 25 -4.8672 1.64428 26 -4.8609 1.60371 27 -4.8473 1.51030 28 -4.8261 1.35161 29 -4.8197 1.30040 30 -4.8069 1.19654 31 -4.8018 1.15425 32 -4.7808 0.97690 33 -4.7783 0.95551 34 -4.7641 0.83673 35 -4.7599 0.80203 36 -4.7407 0.64651 37 -4.7285 0.55326 38 -4.7166 0.46753 39 -4.7068 0.40063 40 -4.7009 0.36262 41 -4.6799 0.24014 42 -4.6568 0.13101 43 -4.6477 0.09544 44 -4.6334 0.04749 45 -4.6244 0.02227 46 -4.5813 -0.05251 47 -4.5661 -0.06395 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.697 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.004 -0.010 -0.000 -0.000 0.000 -0.010 0.009 1.015 0.027 0.013 -0.001 -0.001 -0.000 -0.008 0.004 0.027 1.000 -0.008 -0.001 -0.002 0.001 0.017 -0.010 0.013 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.19310 -181.58180 -342.93266 -38.09052 -12.91713 2.10836 Hartree 325.33700 396.29190 262.16403 -27.44179 -12.44834 11.26123 E(xc) -193.33535 -193.24483 -193.37452 0.01514 -0.06854 -0.03009 Local -718.13513 -847.94116 -540.89978 69.29297 25.68273 -5.19702 n-local 173.58115 167.95953 163.65553 -1.54754 0.25462 -3.72185 augment -34.85437 -33.58668 -32.35722 0.32635 -0.01213 0.97730 Kinetic 667.93573 668.65684 664.29355 -2.92614 0.83416 -4.78907 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1947899 -17.9769101 -13.9817880 -0.3715390 1.3253617 0.6088720 in kB -12.0124654 -13.3343508 -10.3709739 -0.2755886 0.9830854 0.4516300 external PRESSURE = -11.9059301 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.110E+02 -.119E+01 -.406E+01 -.111E+02 0.143E+01 0.408E+01 0.888E-01 -.261E+00 0.205E-01 -.114E-01 -.574E-02 0.297E-02 0.101E+02 -.759E+00 -.404E+01 -.102E+02 0.830E+00 0.388E+01 0.119E+00 -.163E-01 0.249E+00 -.307E-01 0.149E-01 -.189E-01 -.293E+02 -.838E+01 -.941E+00 0.292E+02 0.870E+01 0.782E+00 0.206E-01 -.334E+00 0.160E+00 0.298E-01 0.157E-02 0.169E-01 0.962E+00 0.511E+01 0.134E+01 -.115E+01 -.492E+01 -.108E+01 0.183E+00 -.214E+00 -.324E+00 0.175E-02 -.531E-02 -.352E-02 0.485E+01 0.167E+02 -.562E+01 -.768E+01 -.185E+02 0.709E+01 0.284E+01 0.178E+01 -.153E+01 0.431E-02 -.193E-01 0.823E-02 -.672E+01 -.187E+01 -.463E+01 0.683E+01 0.181E+01 0.444E+01 -.484E-01 0.777E-01 0.251E+00 -.454E-02 -.809E-02 -.156E-01 -.714E+01 0.384E+01 0.117E+01 0.733E+01 -.410E+01 -.833E+00 -.247E+00 0.303E+00 -.456E+00 0.162E-01 -.540E-02 0.524E-02 0.253E+01 0.331E+01 0.707E+00 -.256E+01 -.319E+01 -.702E+00 0.794E-01 -.180E+00 -.356E-01 -.215E-02 -.181E-02 0.168E-01 0.308E+02 -.164E+02 0.385E+01 -.334E+02 0.180E+02 -.281E+01 0.265E+01 -.169E+01 -.102E+01 -.135E-01 0.224E-01 -.295E-02 0.194E+01 0.721E+01 0.407E+01 -.161E+01 -.695E+01 -.383E+01 -.355E+00 -.267E+00 -.242E+00 0.114E-01 0.123E-01 -.257E-03 -.792E+01 0.615E+01 0.733E+01 0.102E+02 -.811E+01 -.792E+01 -.227E+01 0.195E+01 0.576E+00 -.801E-02 0.104E-01 -.260E-02 -.293E+01 -.109E+01 0.151E+01 0.290E+01 0.110E+01 -.150E+01 -.163E-01 0.236E-01 -.189E-01 0.136E-03 0.520E-02 -.487E-02 -.192E+02 -.332E+01 0.552E+01 0.217E+02 0.444E+01 -.634E+01 -.256E+01 -.112E+01 0.820E+00 0.513E-02 -.473E-02 0.212E-02 0.163E+01 0.101E+00 -.125E+01 -.157E+01 -.180E+00 0.130E+01 -.169E-01 0.746E-02 -.169E-01 -.741E-03 -.715E-02 -.345E-02 -.160E+01 -.160E+01 0.135E+01 0.156E+01 0.171E+01 -.138E+01 0.108E-01 0.455E-01 0.601E-01 -.358E-02 0.496E-02 -.172E-02 -.483E+01 -.443E+01 0.120E+01 0.481E+01 0.435E+01 -.120E+01 -.254E-01 0.104E+00 -.203E-01 0.152E-02 0.741E-02 -.200E-02 -.241E+01 -.134E+01 -.298E+01 0.241E+01 0.133E+01 0.297E+01 0.478E-03 0.124E-02 0.396E-01 0.140E-02 0.200E-02 0.308E-02 0.203E+01 -.617E+00 -.212E+01 -.201E+01 0.573E+00 0.211E+01 -.181E-01 0.264E-01 -.593E-02 0.125E-06 0.109E-02 -.159E-02 0.600E+01 0.592E+00 0.192E+00 -.598E+01 -.634E+00 -.192E+00 -.144E-01 0.214E-01 -.216E-01 -.254E-02 -.125E-02 0.529E-02 0.268E+01 -.159E+00 -.197E+01 -.272E+01 0.162E+00 0.192E+01 -.185E-01 -.275E-01 0.616E-02 -.238E-02 -.452E-03 -.207E-02 -.100E+01 -.645E+00 0.585E+00 0.991E+00 0.688E+00 -.600E+00 -.606E-02 -.287E-01 0.264E-02 0.139E-02 0.118E-02 0.669E-02 0.168E+01 -.380E+00 0.122E+01 -.168E+01 0.325E+00 -.120E+01 0.760E-02 0.342E-03 -.577E-02 0.120E-02 -.278E-02 0.420E-03 0.137E+01 -.161E+01 -.314E+01 -.143E+01 0.157E+01 0.307E+01 0.294E-01 0.368E-01 0.103E-01 -.336E-02 -.373E-02 -.194E-03 0.280E+01 0.517E+00 -.229E+01 -.274E+01 -.508E+00 0.221E+01 -.291E-01 -.376E-01 0.552E-02 -.773E-03 0.480E-02 -.677E-02 0.494E+01 0.165E+00 0.104E+01 -.488E+01 -.219E+00 -.941E+00 0.965E-02 0.352E-01 -.452E-01 0.162E-02 0.326E-03 0.472E-02 -.138E+01 0.613E+00 -.708E+00 0.146E+01 -.657E+00 0.793E+00 0.718E-02 0.866E-01 0.163E-01 0.432E-02 0.122E-02 0.502E-02 -.169E+01 -.152E+01 -.257E+01 0.164E+01 0.156E+01 0.254E+01 -.197E-01 -.453E-01 0.327E-01 0.276E-02 0.228E-02 0.293E-02 0.464E+01 -.880E+00 0.357E+01 -.462E+01 0.941E+00 -.355E+01 0.190E-01 -.352E-01 0.314E-01 0.323E-02 -.357E-02 -.563E-03 -.424E+01 0.158E+01 0.313E+01 0.427E+01 -.157E+01 -.309E+01 -.349E-01 -.377E-01 0.644E-02 -.231E-02 -.511E-02 -.139E-02 ----------------------------------------------------------------------------------------------- -.381E+00 -.232E+00 0.144E+01 -.222E-13 -.555E-14 0.178E-14 0.377E+00 0.197E+00 -.146E+01 0.198E-03 0.176E-01 0.120E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38347 12.35044 6.15066 -0.016956 -0.027535 0.042332 14.49738 7.11320 9.79847 -0.004516 0.070278 0.066522 6.68270 5.36972 5.16758 -0.037210 -0.014326 0.016820 1.89207 3.40497 11.47096 -0.004826 -0.022216 -0.063564 4.34349 1.08553 5.29250 0.010912 0.017279 -0.049461 7.66957 2.86593 10.58996 0.059564 0.013003 0.048052 4.76619 -0.84222 11.75044 -0.046084 0.034895 -0.117992 10.13225 0.09013 6.67164 0.048383 -0.055805 -0.013432 0.02708 8.50408 3.78634 0.041444 -0.030355 0.008188 2.81253 5.43323 4.29775 -0.008261 0.006962 -0.003497 1.17444 7.52955 3.47278 0.038713 -0.007209 -0.017484 8.03943 7.87171 1.73834 -0.046660 0.035336 -0.014306 5.70670 1.67135 4.86263 -0.073105 -0.003416 0.007369 11.94321 12.34835 11.61953 0.044688 -0.077194 0.024373 1.77146 8.47290 0.30676 -0.036340 0.154091 0.029052 4.58227 8.72949 4.04874 -0.046489 0.024697 -0.025040 3.68819 7.33453 8.35616 0.004339 -0.006155 0.030183 10.47822 8.91931 10.55083 0.001560 -0.016062 -0.011437 14.29853 4.29387 5.34802 0.000296 -0.020821 -0.015808 13.11592 2.80589 8.61805 -0.060344 -0.024208 -0.047261 10.54987 5.00388 6.12817 -0.018823 0.016114 -0.006117 11.90258 3.16998 2.39980 0.008069 -0.056891 0.011953 -0.08790 10.97885 9.77272 -0.024892 -0.002347 -0.066109 11.33924 5.18484 10.77002 0.034018 -0.022548 -0.084776 12.38225 8.21073 6.94027 0.072306 -0.017830 0.056103 6.91350 9.83271 8.27457 0.094060 0.043709 0.106582 7.76814 6.76386 8.92869 -0.064076 0.000061 0.003837 12.66936 -0.78007 3.08658 0.038991 0.022994 0.047210 8.03724 1.77216 3.07797 -0.008763 -0.034501 0.037708 ----------------------------------------------------------------------------------- total drift: -0.003363 -0.018046 -0.003955 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.2477091219 eV energy without entropy= -20.6785976526 energy(sigma->0) = -21.05800530 d Force =-0.1071472E+00[-0.103E+00,-0.112E+00] d Energy =-0.1074116E+00 0.264E-03 d Force = 0.2391672E+01[ 0.231E+01, 0.248E+01] d Ewald = 0.2392363E+01-0.691E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.822E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 147.2317 eigenvalue spectrum of G is808.7306482.4254266.8858 95.0273 77.5800 38.9154 38.9154 25.0851 25.0851 17.1103 17.1103 10.5706 10.5706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5055950E-01 (-0.6594798E+00) number of electron 63.9999980 magnetization augmentation part -0.5646572 magnetization free energy = -0.211971497532E+02 energy without entropy= -0.206245954717E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.2094142E+00 (-0.6557055E-01) number of electron 63.9999985 magnetization augmentation part -0.1704892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0284 0.0284 free energy = -0.214065639985E+02 energy without entropy= -0.210168027405E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) : 0.1871991E+00 (-0.6152201E-01) number of electron 63.9999975 magnetization augmentation part -0.5065426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0416 0.0626 0.0207 free energy = -0.212193649155E+02 energy without entropy= -0.206882333812E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.1188681E-01 (-0.2034580E-01) number of electron 63.9999981 magnetization augmentation part -0.6815766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0672 0.1573 0.0263 0.0179 free energy = -0.212312517239E+02 energy without entropy= -0.206373998267E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 5) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1321276E-01 (-0.1301785E-01) number of electron 63.9999983 magnetization augmentation part -0.5631108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0693 0.2039 0.0331 0.0230 0.0174 free energy = -0.212180389594E+02 energy without entropy= -0.206597312042E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 6) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) : 0.2769662E-02 (-0.5223231E-02) number of electron 63.9999979 magnetization augmentation part -0.5300808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1177 0.4311 0.0913 0.0297 0.0170 0.0195 free energy = -0.212152692975E+02 energy without entropy= -0.206454374640E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4871086E-03 (-0.4812867E-02) number of electron 63.9999980 magnetization augmentation part -0.5601976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1359 0.5627 0.1196 0.0672 0.0293 0.0193 0.0170 free energy = -0.212157564061E+02 energy without entropy= -0.206498957821E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 8) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9098621E-02 (-0.6220517E-02) number of electron 63.9999976 magnetization augmentation part -0.5309154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1334 0.6298 0.1428 0.0754 0.0295 0.0170 0.0199 0.0196 free energy = -0.212248550266E+02 energy without entropy= -0.206801473047E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 9) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1762623E-01 (-0.3631468E-02) number of electron 63.9999980 magnetization augmentation part -0.5505643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1419 0.5681 0.2743 0.1320 0.0743 0.0294 0.0170 0.0193 0.0203 free energy = -0.212072287924E+02 energy without entropy= -0.206382600496E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4125952E-02 (-0.6419010E-03) number of electron 63.9999980 magnetization augmentation part -0.5469439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2132 0.7544 0.7544 0.1376 0.1133 0.0735 0.0294 0.0170 0.0194 0.0203 free energy = -0.212113547449E+02 energy without entropy= -0.206449887421E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4351432E-03 (-0.3464949E-03) number of electron 63.9999980 magnetization augmentation part -0.5477033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2734 1.0880 1.0880 0.1607 0.1429 0.0950 0.0732 0.0294 0.0170 0.0194 0.0203 free energy = -0.212117898881E+02 energy without entropy= -0.206418120416E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 12) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.4575765E-03 (-0.1977079E-03) number of electron 63.9999980 magnetization augmentation part -0.5494816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2985 1.3193 1.1867 0.2435 0.1594 0.1241 0.0912 0.0732 0.0294 0.0170 0.0194 0.0203 free energy = -0.212113323116E+02 energy without entropy= -0.206420499299E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 13) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.1654231E-03 (-0.1326869E-03) number of electron 63.9999980 magnetization augmentation part -0.5521916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3071 1.7079 1.0322 0.3115 0.1726 0.1274 0.0948 0.0733 0.0794 0.0294 0.0170 0.0194 0.0203 free energy = -0.212114977347E+02 energy without entropy= -0.206420794896E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1403623E-03 (-0.8662759E-04) number of electron 63.9999980 magnetization augmentation part -0.5527158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3040 1.8070 1.0087 0.2730 0.2730 0.1319 0.1319 0.0939 0.0294 0.0170 0.0194 0.0203 0.0734 0.0725 free energy = -0.212113573724E+02 energy without entropy= -0.206419025594E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2928192E-04 (-0.3612930E-04) number of electron 63.9999980 magnetization augmentation part -0.5536354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3371 2.0051 0.9443 0.5133 0.5133 0.1574 0.1348 0.1279 0.0294 0.0170 0.0194 0.0203 0.0924 0.0732 0.0710 free energy = -0.212113866544E+02 energy without entropy= -0.206409286918E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5362055E-04 (-0.3600414E-04) number of electron 63.9999980 magnetization augmentation part -0.5518078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3445 2.1559 0.8337 0.8337 0.4696 0.1552 0.1552 0.1295 0.0294 0.0170 0.0194 0.0203 0.1124 0.0927 0.0732 0.0707 free energy = -0.212114402749E+02 energy without entropy= -0.206424004755E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 17) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.3681450E-04 (-0.3014492E-04) number of electron 63.9999980 magnetization augmentation part -0.5527040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3487 2.2670 0.8812 0.8812 0.4776 0.2407 0.1632 0.1373 0.1233 0.0294 0.0170 0.0194 0.0203 0.0938 0.0841 0.0733 0.0706 free energy = -0.212114034604E+02 energy without entropy= -0.206414417108E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.3423632E-05 (-0.1146900E-04) number of electron 63.9999980 magnetization augmentation part -0.5515404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3547 2.3486 0.9149 0.9149 0.5116 0.3665 0.1569 0.1569 0.1356 0.0294 0.0170 0.0194 0.0203 0.1183 0.0931 0.0733 0.0705 0.0825 free energy = -0.212114000368E+02 energy without entropy= -0.206421955109E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 19) --------------------------------------- eigenvalue-minimisations : 266 total energy-change (2. order) : 0.3772785E-05 (-0.2676457E-05) number of electron 63.9999980 magnetization augmentation part -0.5515404 magnetization free energy = -0.212113962640E+02 energy without entropy= -0.206417950289E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8070 2 -74.0144 3 -73.9850 4 -96.2031 5 -95.6931 6 -96.1167 7 -96.1023 8 -96.3427 9 -95.7077 10 -78.8827 11 -40.8065 12 -40.5206 13 -41.0699 14 -40.5917 15 -40.2470 16 -40.4636 17 -40.5883 18 -40.7104 19 -40.7415 20 -40.5921 21 -40.6771 22 -40.6192 23 -40.6660 24 -40.6607 25 -40.5039 26 -40.2618 27 -40.6477 28 -40.3730 29 -40.1313 E-fermi : -4.7863 XC(G=0): -3.4198 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6348 2.00000 2 -16.2725 2.00000 3 -16.2639 2.00000 4 -16.2183 2.00000 5 -12.5832 2.00000 6 -12.4034 2.00000 7 -11.7286 2.00000 8 -11.7214 2.00000 9 -11.6597 2.00000 10 -11.5968 2.00000 11 -7.2436 2.00000 12 -7.0445 2.00000 13 -5.2975 2.00180 14 -5.2365 2.00654 15 -5.2051 2.01165 16 -5.0912 2.05310 17 -5.0837 2.05644 18 -5.0541 2.06748 19 -5.0339 2.07086 20 -5.0112 2.06740 21 -4.9534 1.99729 22 -4.9403 1.96414 23 -4.9236 1.91025 24 -4.8866 1.74172 25 -4.8858 1.73745 26 -4.8694 1.64060 27 -4.8577 1.56357 28 -4.8457 1.47928 29 -4.8171 1.25754 30 -4.8107 1.20504 31 -4.8053 1.16048 32 -4.7992 1.10931 33 -4.7806 0.95211 34 -4.7632 0.80591 35 -4.7603 0.78243 36 -4.7481 0.68332 37 -4.7237 0.49782 38 -4.7053 0.37293 39 -4.6930 0.29776 40 -4.6850 0.25295 41 -4.6689 0.17210 42 -4.6613 0.13819 43 -4.6485 0.08821 44 -4.6308 0.03200 45 -4.6193 0.00320 46 -4.6016 -0.03045 47 -4.5816 -0.05477 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2725 2.00000 3 -16.2639 2.00000 4 -16.2183 2.00000 5 -12.5832 2.00000 6 -12.4034 2.00000 7 -11.7286 2.00000 8 -11.7213 2.00000 9 -11.6597 2.00000 10 -11.5968 2.00000 11 -7.2436 2.00000 12 -7.0444 2.00000 13 -5.3200 2.00105 14 -5.2528 2.00474 15 -5.1435 2.02994 16 -5.1380 2.03215 17 -5.0922 2.05261 18 -5.0448 2.06963 19 -5.0305 2.07091 20 -4.9741 2.03526 21 -4.9468 1.98151 22 -4.9321 1.93925 23 -4.9229 1.90754 24 -4.9068 1.84252 25 -4.8752 1.67631 26 -4.8679 1.63128 27 -4.8486 1.49998 28 -4.8373 1.41660 29 -4.8251 1.32205 30 -4.8080 1.18298 31 -4.8060 1.16574 32 -4.7899 1.03050 33 -4.7748 0.90320 34 -4.7564 0.75013 35 -4.7541 0.73124 36 -4.7395 0.61604 37 -4.7373 0.59892 38 -4.7252 0.50883 39 -4.7112 0.41152 40 -4.7009 0.34531 41 -4.6718 0.18557 42 -4.6660 0.15853 43 -4.6320 0.03528 44 -4.6212 0.00743 45 -4.6167 -0.00257 46 -4.6032 -0.02789 47 -4.5844 -0.05218 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2725 2.00000 3 -16.2639 2.00000 4 -16.2183 2.00000 5 -12.5832 2.00000 6 -12.4034 2.00000 7 -11.7286 2.00000 8 -11.7214 2.00000 9 -11.6598 2.00000 10 -11.5968 2.00000 11 -7.2436 2.00000 12 -7.0444 2.00000 13 -5.2949 2.00190 14 -5.2255 2.00807 15 -5.1777 2.01832 16 -5.1626 2.02301 17 -5.0862 2.05536 18 -5.0604 2.06559 19 -5.0350 2.07081 20 -4.9821 2.04563 21 -4.9609 2.01295 22 -4.9377 1.95644 23 -4.9063 1.83994 24 -4.8871 1.74491 25 -4.8839 1.72688 26 -4.8662 1.61990 27 -4.8590 1.57284 28 -4.8351 1.39961 29 -4.8251 1.32201 30 -4.8132 1.22585 31 -4.7988 1.10563 32 -4.7868 1.00457 33 -4.7760 0.91312 34 -4.7632 0.80577 35 -4.7497 0.69647 36 -4.7321 0.55933 37 -4.7271 0.52283 38 -4.7210 0.47912 39 -4.7119 0.41633 40 -4.6834 0.24402 41 -4.6756 0.20378 42 -4.6615 0.13897 43 -4.6360 0.04685 44 -4.6256 0.01812 45 -4.6219 0.00914 46 -4.6196 0.00376 47 -4.5739 -0.06081 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6346 2.00000 2 -16.2724 2.00000 3 -16.2639 2.00000 4 -16.2182 2.00000 5 -12.5832 2.00000 6 -12.4034 2.00000 7 -11.7286 2.00000 8 -11.7213 2.00000 9 -11.6598 2.00000 10 -11.5968 2.00000 11 -7.2436 2.00000 12 -7.0444 2.00000 13 -5.3066 2.00145 14 -5.2550 2.00452 15 -5.1865 2.01593 16 -5.1312 2.03499 17 -5.0646 2.06414 18 -5.0501 2.06852 19 -5.0291 2.07088 20 -4.9879 2.05186 21 -4.9589 2.00891 22 -4.9302 1.93317 23 -4.9083 1.84909 24 -4.8861 1.73929 25 -4.8686 1.63570 26 -4.8624 1.59569 27 -4.8498 1.50874 28 -4.8301 1.36117 29 -4.8226 1.30206 30 -4.8098 1.19769 31 -4.8044 1.15228 32 -4.7823 0.96644 33 -4.7809 0.95451 34 -4.7676 0.84232 35 -4.7634 0.80770 36 -4.7432 0.64491 37 -4.7335 0.56979 38 -4.7194 0.46779 39 -4.7107 0.40831 40 -4.7041 0.36556 41 -4.6815 0.23393 42 -4.6592 0.12931 43 -4.6489 0.08974 44 -4.6346 0.04261 45 -4.6273 0.02245 46 -4.5842 -0.05232 47 -4.5693 -0.06368 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.004 -0.010 -0.000 -0.000 0.000 -0.010 0.009 1.016 0.027 0.014 -0.001 -0.001 -0.000 -0.008 0.004 0.027 1.001 -0.008 -0.001 -0.002 0.001 0.017 -0.010 0.014 -0.008 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.40746 -182.07944 -342.88932 -37.95547 -13.23984 1.74272 Hartree 325.26074 395.68775 261.75298 -27.29876 -12.48121 10.92485 E(xc) -193.32783 -193.23744 -193.36976 0.01505 -0.06902 -0.02903 Local -717.79624 -846.96221 -540.57018 69.09135 26.24898 -4.36540 n-local 173.48459 168.02389 163.69688 -1.59047 0.10787 -3.78803 augment -34.83878 -33.61318 -32.37535 0.33908 0.02155 0.99558 Kinetic 667.93284 668.66123 664.28797 -2.95454 0.75627 -4.87763 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.2228530 -18.0501086 -13.9975074 -0.3537541 1.3445935 0.6030633 in kB -12.0332812 -13.3886457 -10.3826338 -0.2623967 0.9973505 0.4473214 external PRESSURE = -11.9348536 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.117E+01 -.401E+01 -.112E+02 0.141E+01 0.406E+01 0.104E+00 -.263E+00 -.431E-02 -.347E-02 -.312E-02 -.109E-01 0.101E+02 -.847E+00 -.416E+01 -.102E+02 0.933E+00 0.396E+01 0.104E+00 -.290E-01 0.264E+00 -.169E-01 0.161E-02 0.163E-02 -.291E+02 -.836E+01 -.764E+00 0.291E+02 0.868E+01 0.624E+00 0.346E-01 -.331E+00 0.158E+00 0.113E-02 -.428E-02 -.118E-02 0.109E+01 0.501E+01 0.138E+01 -.130E+01 -.479E+01 -.112E+01 0.212E+00 -.252E+00 -.327E+00 -.136E-02 -.354E-02 0.535E-02 0.488E+01 0.167E+02 -.596E+01 -.766E+01 -.184E+02 0.755E+01 0.278E+01 0.175E+01 -.162E+01 0.831E-03 -.353E-02 0.506E-03 -.682E+01 -.194E+01 -.478E+01 0.695E+01 0.189E+01 0.460E+01 -.743E-01 0.671E-01 0.226E+00 0.264E-02 -.511E-02 -.223E-02 -.710E+01 0.397E+01 0.133E+01 0.732E+01 -.428E+01 -.101E+01 -.286E+00 0.373E+00 -.431E+00 0.629E-02 -.432E-02 0.716E-02 0.228E+01 0.340E+01 0.675E+00 -.227E+01 -.327E+01 -.687E+00 0.229E-01 -.192E+00 0.155E-01 0.146E-02 0.236E-03 0.317E-02 0.306E+02 -.162E+02 0.416E+01 -.332E+02 0.179E+02 -.315E+01 0.267E+01 -.174E+01 -.998E+00 -.207E-02 0.953E-02 -.557E-02 0.205E+01 0.711E+01 0.406E+01 -.172E+01 -.684E+01 -.382E+01 -.340E+00 -.257E+00 -.250E+00 0.524E-02 0.202E-03 -.113E-03 -.786E+01 0.631E+01 0.710E+01 0.101E+02 -.825E+01 -.766E+01 -.226E+01 0.195E+01 0.546E+00 -.114E-02 0.198E-02 -.848E-03 -.295E+01 -.111E+01 0.156E+01 0.291E+01 0.111E+01 -.155E+01 -.164E-01 0.237E-01 -.186E-01 0.139E-02 0.274E-02 -.265E-02 -.191E+02 -.344E+01 0.583E+01 0.215E+02 0.458E+01 -.670E+01 -.255E+01 -.114E+01 0.862E+00 0.108E-02 -.170E-02 0.883E-04 0.160E+01 0.126E+00 -.129E+01 -.153E+01 -.207E+00 0.133E+01 -.173E-01 0.754E-02 -.172E-01 -.933E-03 -.279E-02 0.525E-03 -.159E+01 -.155E+01 0.141E+01 0.154E+01 0.166E+01 -.144E+01 0.988E-02 0.455E-01 0.600E-01 -.612E-03 0.221E-02 0.189E-02 -.478E+01 -.442E+01 0.119E+01 0.476E+01 0.434E+01 -.120E+01 -.248E-01 0.104E+00 -.212E-01 -.358E-03 0.143E-02 -.111E-02 -.239E+01 -.136E+01 -.302E+01 0.240E+01 0.135E+01 0.301E+01 0.835E-03 0.131E-02 0.392E-01 0.979E-03 0.469E-03 0.778E-04 0.199E+01 -.606E+00 -.212E+01 -.197E+01 0.560E+00 0.211E+01 -.185E-01 0.265E-01 -.602E-02 -.247E-03 0.115E-02 0.129E-02 0.594E+01 0.571E+00 0.229E+00 -.593E+01 -.614E+00 -.218E+00 -.149E-01 0.206E-01 -.212E-01 -.113E-03 -.203E-02 -.121E-02 0.269E+01 -.132E+00 -.198E+01 -.272E+01 0.135E+00 0.193E+01 -.177E-01 -.273E-01 0.606E-02 -.228E-02 -.174E-02 0.344E-04 -.106E+01 -.663E+00 0.570E+00 0.104E+01 0.704E+00 -.583E+00 -.648E-02 -.297E-01 0.269E-02 0.243E-03 -.821E-03 0.631E-03 0.166E+01 -.365E+00 0.122E+01 -.166E+01 0.310E+00 -.121E+01 0.785E-02 -.751E-04 -.561E-02 0.146E-03 -.155E-02 -.676E-03 0.138E+01 -.152E+01 -.314E+01 -.143E+01 0.149E+01 0.307E+01 0.296E-01 0.373E-01 0.112E-01 -.218E-02 0.596E-04 0.197E-03 0.282E+01 0.519E+00 -.232E+01 -.274E+01 -.497E+00 0.223E+01 -.273E-01 -.358E-01 0.511E-02 -.685E-03 0.186E-02 0.422E-03 0.492E+01 0.161E+00 0.991E+00 -.485E+01 -.211E+00 -.896E+00 0.106E-01 0.356E-01 -.459E-01 -.112E-02 0.159E-02 0.130E-02 -.135E+01 0.664E+00 -.794E+00 0.144E+01 -.695E+00 0.866E+00 0.969E-02 0.884E-01 0.138E-01 0.179E-02 0.854E-03 0.244E-02 -.169E+01 -.159E+01 -.259E+01 0.164E+01 0.161E+01 0.256E+01 -.201E-01 -.480E-01 0.333E-01 0.185E-02 0.315E-02 0.175E-02 0.466E+01 -.911E+00 0.354E+01 -.464E+01 0.965E+00 -.353E+01 0.211E-01 -.355E-01 0.300E-01 0.733E-03 0.408E-03 -.751E-03 -.426E+01 0.157E+01 0.316E+01 0.428E+01 -.156E+01 -.312E+01 -.348E-01 -.385E-01 0.758E-02 0.302E-03 -.231E-02 0.252E-03 ----------------------------------------------------------------------------------------------- -.305E+00 -.138E+00 0.148E+01 -.355E-14 0.444E-15 0.311E-14 0.316E+00 0.126E+00 -.148E+01 -.732E-02 -.736E-02 0.146E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38685 12.35315 6.14227 -0.014829 -0.028325 0.035579 14.49689 7.09340 9.77981 -0.010278 0.059875 0.069585 6.69595 5.37563 5.16049 -0.031506 -0.013445 0.016533 1.90331 3.38980 11.48383 0.006823 -0.035386 -0.062807 4.35468 1.07639 5.31159 -0.003336 -0.002216 -0.034600 7.64047 2.85707 10.56353 0.051460 0.009871 0.039849 4.76934 -0.83916 11.79050 -0.056381 0.056601 -0.106541 10.12309 0.10470 6.69422 0.031583 -0.057806 0.006212 0.01716 8.51580 3.77864 0.052269 -0.044189 0.006446 2.81806 5.43659 4.30082 -0.004935 0.012909 -0.004328 1.16389 7.53268 3.47971 0.019262 0.008543 -0.010306 8.05021 7.86194 1.74486 -0.046868 0.033628 -0.011851 5.70698 1.66703 4.85944 -0.058607 0.004112 -0.007052 11.92944 12.36999 11.60641 0.044043 -0.075684 0.021697 1.78276 8.44584 0.30308 -0.037963 0.156485 0.032798 4.59250 8.72588 4.05387 -0.045320 0.026357 -0.027223 3.68990 7.33815 8.34677 0.005676 -0.004721 0.027238 10.47660 8.92533 10.55192 -0.000342 -0.017183 -0.012035 14.29406 4.29571 5.35743 -0.005245 -0.024258 -0.011481 13.13429 2.80450 8.62795 -0.055003 -0.025791 -0.047672 10.54960 4.99063 6.12197 -0.024157 0.010689 -0.010031 11.89635 3.18283 2.39847 0.004773 -0.055834 0.010606 -0.08656 10.98409 9.77691 -0.023105 0.005307 -0.065086 11.33378 5.19061 10.78742 0.044306 -0.011206 -0.083439 12.37378 8.22693 6.92440 0.075714 -0.012386 0.050591 6.90131 9.83318 8.24619 0.106371 0.058282 0.088718 7.77754 6.75176 8.93015 -0.063755 -0.019675 0.006737 12.66123 -0.78183 3.07412 0.047066 0.020062 0.037886 8.04592 1.78030 3.08018 -0.007714 -0.034616 0.043978 ----------------------------------------------------------------------------------- total drift: 0.003850 -0.019490 -0.000696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.2113962640 eV energy without entropy= -20.6417950289 energy(sigma->0) = -21.02152919 d Force =-0.3621592E-01[-0.343E-01,-0.381E-01] d Energy =-0.3631286E-01 0.969E-04 d Force = 0.6686368E+00[ 0.657E+00, 0.680E+00] d Ewald = 0.6686560E+00-0.192E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.795E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 190.8176 eigenvalue spectrum of G is996.6082675.0661510.5368138.2547138.2547 45.5773 35.5947 35.5947 14.3861 14.3861 10.5671 11.3100 22.6547 22.6547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4149675E-02 (-0.3784682E-01) number of electron 63.9999981 magnetization augmentation part -0.5546016 magnetization free energy = -0.212072503616E+02 energy without entropy= -0.206368875480E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1639921E-01 (-0.5171076E-02) number of electron 63.9999984 magnetization augmentation part -0.4704176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0206 0.0206 free energy = -0.212236495721E+02 energy without entropy= -0.206898005451E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) : 0.1944650E-01 (-0.4683210E-02) number of electron 63.9999981 magnetization augmentation part -0.5386119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0574 0.0962 0.0187 free energy = -0.212042030728E+02 energy without entropy= -0.206407071737E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 4) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.5103462E-02 (-0.8583998E-03) number of electron 63.9999982 magnetization augmentation part -0.5897416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0722 0.1747 0.0239 0.0180 free energy = -0.212093065344E+02 energy without entropy= -0.206289683263E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 5) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) : 0.1114248E-02 (-0.6872889E-03) number of electron 63.9999982 magnetization augmentation part -0.5524134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0774 0.2298 0.0419 0.0180 0.0199 free energy = -0.212081922863E+02 energy without entropy= -0.206404657640E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 6) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.4322152E-03 (-0.3930611E-03) number of electron 63.9999981 magnetization augmentation part -0.5376965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1225 0.4541 0.0941 0.0285 0.0186 0.0170 free energy = -0.212086245015E+02 energy without entropy= -0.206396542399E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 7) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.4076515E-03 (-0.3274982E-03) number of electron 63.9999982 magnetization augmentation part -0.5540133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1268 0.5353 0.1093 0.0529 0.0277 0.0184 0.0171 free energy = -0.212082168500E+02 energy without entropy= -0.206393822054E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 8) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.6571588E-03 (-0.4151487E-03) number of electron 63.9999980 magnetization augmentation part -0.5515820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1313 0.6176 0.1421 0.0758 0.0282 0.0170 0.0185 0.0200 free energy = -0.212088740088E+02 energy without entropy= -0.206429156411E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 9) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.1141145E-02 (-0.2477887E-03) number of electron 63.9999982 magnetization augmentation part -0.5519727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1395 0.5929 0.2420 0.1234 0.0740 0.0281 0.0170 0.0184 0.0200 free energy = -0.212077328643E+02 energy without entropy= -0.206381048277E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2754433E-03 (-0.4793433E-04) number of electron 63.9999981 magnetization augmentation part -0.5511222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1793 0.6044 0.6044 0.1432 0.1059 0.0727 0.0281 0.0170 0.0184 0.0199 free energy = -0.212080083075E+02 energy without entropy= -0.206388306733E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 11) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3103486E-04 (-0.2675154E-04) number of electron 63.9999982 magnetization augmentation part -0.5510037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2228 0.8427 0.8427 0.1667 0.1287 0.0909 0.0724 0.0281 0.0170 0.0184 0.0199 free energy = -0.212080393424E+02 energy without entropy= -0.206388487524E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 12) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) : 0.2681054E-04 (-0.1773008E-04) number of electron 63.9999981 magnetization augmentation part -0.5518488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2621 1.0687 1.0687 0.2450 0.1498 0.1139 0.0807 0.0724 0.0281 0.0170 0.0184 0.0199 free energy = -0.212080125318E+02 energy without entropy= -0.206383785615E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 13) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) : 0.3090286E-06 (-0.8976964E-05) number of electron 63.9999981 magnetization augmentation part -0.5518488 magnetization free energy = -0.212080122228E+02 energy without entropy= -0.206385310823E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8077 2 -74.0149 3 -73.9863 4 -96.2037 5 -95.6903 6 -96.1153 7 -96.1018 8 -96.3432 9 -95.7077 10 -78.8836 11 -40.8066 12 -40.5216 13 -41.0706 14 -40.5929 15 -40.2455 16 -40.4659 17 -40.5914 18 -40.7128 19 -40.7427 20 -40.5930 21 -40.6777 22 -40.6197 23 -40.6659 24 -40.6627 25 -40.5044 26 -40.2629 27 -40.6470 28 -40.3757 29 -40.1337 E-fermi : -4.7871 XC(G=0): -3.4198 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6356 2.00000 2 -16.2731 2.00000 3 -16.2648 2.00000 4 -16.2190 2.00000 5 -12.5832 2.00000 6 -12.4038 2.00000 7 -11.7290 2.00000 8 -11.7217 2.00000 9 -11.6593 2.00000 10 -11.5965 2.00000 11 -7.2427 2.00000 12 -7.0446 2.00000 13 -5.2976 2.00182 14 -5.2368 2.00661 15 -5.2051 2.01182 16 -5.0916 2.05325 17 -5.0836 2.05682 18 -5.0545 2.06757 19 -5.0346 2.07087 20 -5.0119 2.06736 21 -4.9540 1.99688 22 -4.9411 1.96406 23 -4.9244 1.91043 24 -4.8871 1.74021 25 -4.8863 1.73620 26 -4.8700 1.63976 27 -4.8587 1.56563 28 -4.8465 1.47948 29 -4.8179 1.25758 30 -4.8113 1.20317 31 -4.8061 1.16075 32 -4.7999 1.10872 33 -4.7812 0.95089 34 -4.7643 0.80840 35 -4.7609 0.78080 36 -4.7491 0.68511 37 -4.7246 0.49896 38 -4.7063 0.37474 39 -4.6940 0.29922 40 -4.6859 0.25347 41 -4.6694 0.17061 42 -4.6620 0.13778 43 -4.6496 0.08946 44 -4.6316 0.03197 45 -4.6197 0.00226 46 -4.6025 -0.03028 47 -4.5817 -0.05538 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6355 2.00000 2 -16.2731 2.00000 3 -16.2648 2.00000 4 -16.2190 2.00000 5 -12.5832 2.00000 6 -12.4038 2.00000 7 -11.7290 2.00000 8 -11.7216 2.00000 9 -11.6593 2.00000 10 -11.5966 2.00000 11 -7.2426 2.00000 12 -7.0445 2.00000 13 -5.3201 2.00107 14 -5.2531 2.00478 15 -5.1439 2.03008 16 -5.1379 2.03252 17 -5.0924 2.05289 18 -5.0457 2.06959 19 -5.0312 2.07091 20 -4.9744 2.03454 21 -4.9477 1.98167 22 -4.9323 1.93732 23 -4.9235 1.90714 24 -4.9074 1.84171 25 -4.8758 1.67553 26 -4.8688 1.63194 27 -4.8495 1.50094 28 -4.8380 1.41594 29 -4.8261 1.32385 30 -4.8084 1.17969 31 -4.8069 1.16733 32 -4.7906 1.02972 33 -4.7756 0.90347 34 -4.7570 0.74900 35 -4.7551 0.73324 36 -4.7404 0.61667 37 -4.7381 0.59899 38 -4.7262 0.51019 39 -4.7121 0.41224 40 -4.7016 0.34458 41 -4.6728 0.18678 42 -4.6667 0.15823 43 -4.6321 0.03347 44 -4.6221 0.00769 45 -4.6173 -0.00299 46 -4.6035 -0.02878 47 -4.5853 -0.05201 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6355 2.00000 2 -16.2731 2.00000 3 -16.2648 2.00000 4 -16.2190 2.00000 5 -12.5832 2.00000 6 -12.4038 2.00000 7 -11.7290 2.00000 8 -11.7217 2.00000 9 -11.6593 2.00000 10 -11.5965 2.00000 11 -7.2427 2.00000 12 -7.0445 2.00000 13 -5.2951 2.00193 14 -5.2256 2.00817 15 -5.1776 2.01856 16 -5.1632 2.02305 17 -5.0864 2.05560 18 -5.0610 2.06565 19 -5.0351 2.07084 20 -4.9827 2.04539 21 -4.9613 2.01211 22 -4.9384 1.95622 23 -4.9072 1.84052 24 -4.8879 1.74482 25 -4.8847 1.72685 26 -4.8667 1.61844 27 -4.8600 1.57447 28 -4.8357 1.39823 29 -4.8263 1.32540 30 -4.8140 1.22561 31 -4.7997 1.10712 32 -4.7876 1.00436 33 -4.7770 0.91461 34 -4.7639 0.80557 35 -4.7504 0.69526 36 -4.7330 0.56025 37 -4.7281 0.52422 38 -4.7219 0.47979 39 -4.7127 0.41626 40 -4.6841 0.24365 41 -4.6764 0.20406 42 -4.6621 0.13850 43 -4.6364 0.04581 44 -4.6266 0.01870 45 -4.6223 0.00814 46 -4.6204 0.00386 47 -4.5733 -0.06171 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6354 2.00000 2 -16.2731 2.00000 3 -16.2648 2.00000 4 -16.2189 2.00000 5 -12.5832 2.00000 6 -12.4038 2.00000 7 -11.7290 2.00000 8 -11.7217 2.00000 9 -11.6593 2.00000 10 -11.5966 2.00000 11 -7.2426 2.00000 12 -7.0444 2.00000 13 -5.3066 2.00148 14 -5.2553 2.00457 15 -5.1869 2.01603 16 -5.1314 2.03523 17 -5.0651 2.06426 18 -5.0507 2.06855 19 -5.0296 2.07087 20 -4.9885 2.05169 21 -4.9592 2.00793 22 -4.9307 1.93212 23 -4.9090 1.84887 24 -4.8870 1.73972 25 -4.8692 1.63437 26 -4.8628 1.59271 27 -4.8505 1.50840 28 -4.8310 1.36233 29 -4.8233 1.30143 30 -4.8106 1.19797 31 -4.8053 1.15381 32 -4.7832 0.96703 33 -4.7815 0.95331 34 -4.7687 0.84521 35 -4.7642 0.80807 36 -4.7440 0.64461 37 -4.7348 0.57375 38 -4.7204 0.46886 39 -4.7117 0.40981 40 -4.7050 0.36586 41 -4.6819 0.23197 42 -4.6597 0.12851 43 -4.6488 0.08648 44 -4.6347 0.04072 45 -4.6278 0.02182 46 -4.5852 -0.05208 47 -4.5703 -0.06354 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.004 -0.011 -0.000 -0.000 0.000 -0.010 0.009 1.015 0.027 0.013 -0.001 -0.001 -0.000 -0.008 0.004 0.027 1.000 -0.008 -0.001 -0.002 0.001 0.017 -0.011 0.013 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.44080 -182.04540 -342.91357 -37.90480 -13.33492 1.70861 Hartree 325.28512 395.75258 261.63078 -27.32967 -12.44475 10.92634 E(xc) -193.32596 -193.23722 -193.36884 0.01521 -0.06851 -0.02867 Local -717.72585 -847.09581 -540.38564 69.11089 26.40946 -4.32606 n-local 173.41622 168.00740 163.66808 -1.60139 0.06324 -3.81692 augment -34.82639 -33.61261 -32.37368 0.34099 0.03205 1.00210 Kinetic 667.92544 668.69851 664.27550 -2.98204 0.70568 -4.86696 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.2229202 -18.0632571 -13.9980885 -0.3508083 1.3622489 0.5984456 in kB -12.0333310 -13.3983986 -10.3830649 -0.2602116 1.0104464 0.4438963 external PRESSURE = -11.9382648 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.112E+02 -.117E+01 -.404E+01 -.113E+02 0.139E+01 0.408E+01 0.112E+00 -.262E+00 -.139E-01 -.553E-02 0.113E-01 0.756E-02 0.101E+02 -.892E+00 -.418E+01 -.101E+02 0.982E+00 0.397E+01 0.982E-01 -.327E-01 0.264E+00 -.140E-01 -.130E-02 0.142E-01 -.291E+02 -.834E+01 -.732E+00 0.290E+02 0.867E+01 0.600E+00 0.368E-01 -.330E+00 0.159E+00 0.146E-01 -.145E-01 -.103E-01 0.111E+01 0.498E+01 0.139E+01 -.132E+01 -.476E+01 -.113E+01 0.216E+00 -.261E+00 -.332E+00 -.410E-02 -.681E-02 0.710E-02 0.485E+01 0.167E+02 -.606E+01 -.761E+01 -.184E+02 0.769E+01 0.275E+01 0.176E+01 -.165E+01 0.220E-02 0.429E-02 -.433E-02 -.685E+01 -.195E+01 -.482E+01 0.696E+01 0.190E+01 0.463E+01 -.688E-01 0.675E-01 0.226E+00 0.721E-02 -.263E-02 0.588E-02 -.710E+01 0.399E+01 0.139E+01 0.733E+01 -.432E+01 -.107E+01 -.302E+00 0.384E+00 -.434E+00 0.108E-01 0.698E-02 0.631E-02 0.221E+01 0.342E+01 0.668E+00 -.219E+01 -.330E+01 -.675E+00 0.321E-03 -.195E+00 0.126E-01 0.583E-03 0.141E-01 -.460E-03 0.306E+02 -.162E+02 0.420E+01 -.332E+02 0.179E+02 -.320E+01 0.267E+01 -.174E+01 -.978E+00 -.316E-02 -.706E-03 -.743E-02 0.207E+01 0.712E+01 0.407E+01 -.173E+01 -.683E+01 -.381E+01 -.335E+00 -.252E+00 -.251E+00 -.758E-02 -.251E-01 -.224E-01 -.786E+01 0.634E+01 0.706E+01 0.101E+02 -.829E+01 -.760E+01 -.226E+01 0.195E+01 0.540E+00 -.344E-03 -.147E-02 -.376E-02 -.295E+01 -.111E+01 0.157E+01 0.292E+01 0.112E+01 -.156E+01 -.164E-01 0.237E-01 -.185E-01 0.153E-04 -.281E-03 -.406E-03 -.190E+02 -.348E+01 0.592E+01 0.215E+02 0.463E+01 -.681E+01 -.254E+01 -.114E+01 0.874E+00 -.146E-02 -.164E-02 0.170E-02 0.159E+01 0.127E+00 -.129E+01 -.153E+01 -.216E+00 0.132E+01 -.174E-01 0.753E-02 -.172E-01 -.824E-03 0.546E-02 0.171E-02 -.158E+01 -.154E+01 0.145E+01 0.154E+01 0.165E+01 -.147E+01 0.959E-02 0.458E-01 0.606E-01 -.535E-03 0.124E-02 0.202E-02 -.478E+01 -.441E+01 0.120E+01 0.476E+01 0.433E+01 -.120E+01 -.247E-01 0.105E+00 -.214E-01 0.245E-02 0.209E-02 -.453E-02 -.239E+01 -.137E+01 -.304E+01 0.239E+01 0.136E+01 0.302E+01 0.926E-03 0.131E-02 0.393E-01 0.132E-02 -.489E-03 0.122E-02 0.198E+01 -.600E+00 -.212E+01 -.196E+01 0.557E+00 0.211E+01 -.186E-01 0.269E-01 -.598E-02 -.139E-02 -.565E-03 0.278E-02 0.593E+01 0.560E+00 0.237E+00 -.592E+01 -.604E+00 -.223E+00 -.151E-01 0.202E-01 -.210E-01 -.360E-02 -.328E-02 -.256E-02 0.269E+01 -.116E+00 -.198E+01 -.272E+01 0.118E+00 0.192E+01 -.174E-01 -.271E-01 0.615E-02 -.299E-02 -.588E-03 0.725E-03 -.108E+01 -.665E+00 0.567E+00 0.106E+01 0.707E+00 -.580E+00 -.653E-02 -.299E-01 0.275E-02 0.421E-03 -.292E-02 -.122E-02 0.166E+01 -.368E+00 0.122E+01 -.166E+01 0.310E+00 -.121E+01 0.790E-02 -.240E-03 -.559E-02 -.917E-03 0.385E-03 -.121E-02 0.138E+01 -.151E+01 -.312E+01 -.143E+01 0.148E+01 0.305E+01 0.295E-01 0.374E-01 0.116E-01 -.140E-02 0.281E-02 0.752E-03 0.283E+01 0.525E+00 -.232E+01 -.275E+01 -.494E+00 0.223E+01 -.269E-01 -.355E-01 0.495E-02 -.134E-02 -.526E-02 0.231E-02 0.492E+01 0.154E+00 0.979E+00 -.486E+01 -.202E+00 -.883E+00 0.113E-01 0.352E-01 -.463E-01 -.134E-02 -.154E-02 -.639E-03 -.133E+01 0.669E+00 -.817E+00 0.143E+01 -.702E+00 0.885E+00 0.107E-01 0.886E-01 0.131E-01 0.132E-02 0.339E-02 0.238E-02 -.169E+01 -.159E+01 -.260E+01 0.164E+01 0.162E+01 0.257E+01 -.203E-01 -.481E-01 0.332E-01 0.274E-02 -.326E-02 0.211E-02 0.468E+01 -.914E+00 0.354E+01 -.465E+01 0.965E+00 -.353E+01 0.214E-01 -.354E-01 0.298E-01 -.116E-02 0.420E-02 -.159E-02 -.426E+01 0.156E+01 0.317E+01 0.429E+01 -.156E+01 -.313E+01 -.346E-01 -.389E-01 0.833E-02 0.124E-02 0.879E-03 -.273E-02 ----------------------------------------------------------------------------------------------- -.259E+00 -.129E+00 0.152E+01 -.568E-13 0.200E-14 0.400E-14 0.268E+00 0.124E+00 -.151E+01 -.673E-02 -.153E-01 -.488E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38846 12.35435 6.13620 -0.011641 -0.027308 0.031594 14.49663 7.08799 9.77807 -0.013448 0.056171 0.069118 6.69785 5.37692 5.15960 -0.030273 -0.012814 0.017032 1.90556 3.38659 11.48531 0.008624 -0.039707 -0.063654 4.35618 1.07349 5.31607 -0.009373 -0.010252 -0.026000 7.63668 2.85590 10.55889 0.050098 0.010498 0.035732 4.76794 -0.83624 11.79836 -0.062007 0.061720 -0.105900 10.11994 0.10699 6.69763 0.023403 -0.057619 0.005118 0.01650 8.51720 3.77651 0.050537 -0.042009 0.007525 2.81933 5.43746 4.30157 -0.003188 0.014564 -0.004488 1.16298 7.53293 3.48129 0.020993 0.006446 -0.008826 8.05097 7.86084 1.74617 -0.046789 0.033029 -0.010834 5.70472 1.66649 4.85725 -0.054321 0.007272 -0.012829 11.92583 12.37478 11.60695 0.044138 -0.075341 0.022114 1.78369 8.44484 0.30529 -0.037825 0.158165 0.036463 4.59377 8.72599 4.05374 -0.045026 0.027247 -0.027771 3.69018 7.33915 8.34555 0.005911 -0.004896 0.027594 10.47690 8.92767 10.55231 -0.000962 -0.015625 -0.011421 14.29159 4.29496 5.35897 -0.006901 -0.026048 -0.009805 13.13824 2.80506 8.62942 -0.053512 -0.024573 -0.047200 10.54854 4.98828 6.12030 -0.024813 0.010247 -0.010581 11.89540 3.18390 2.39800 0.004402 -0.056363 0.010293 -0.08818 10.98539 9.77843 -0.022636 0.006633 -0.062636 11.33329 5.19098 10.78879 0.046993 -0.009482 -0.083522 12.37696 8.22564 6.91842 0.078167 -0.013649 0.048797 6.90369 9.83285 8.24211 0.111355 0.059984 0.083525 7.77685 6.75039 8.92999 -0.064144 -0.020754 0.006129 12.66091 -0.78176 3.07290 0.048524 0.020186 0.036674 8.04798 1.77989 3.08284 -0.006286 -0.035721 0.047757 ----------------------------------------------------------------------------------- total drift: 0.002038 -0.020764 -0.003008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.2080122228 eV energy without entropy= -20.6385310823 energy(sigma->0) = -21.01818518 d Force =-0.3397179E-02[-0.324E-02,-0.355E-02] d Energy =-0.3384041E-02-0.131E-04 d Force = 0.2354983E-01[ 0.230E-01, 0.241E-01] d Ewald = 0.2354933E-01 0.507E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.797E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 186.9880 eigenvalue spectrum of G is998.4835533.9496533.9496246.7136 72.6701 72.6701 25.0107 25.0107 28.7731 28.7731 15.0721 15.0721 10.8419 10.8419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.2021596E-01 (-0.3672862E+00) number of electron 63.9999980 magnetization augmentation part -0.5513229 magnetization free energy = -0.211877965669E+02 energy without entropy= -0.206170037522E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2738756E-01 (-0.1168090E-01) number of electron 63.9999982 magnetization augmentation part -0.5600072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0244 0.0244 free energy = -0.212151841289E+02 energy without entropy= -0.206425022170E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.2246548E-01 (-0.9656020E-02) number of electron 63.9999979 magnetization augmentation part -0.5309998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1025 0.1877 0.0173 free energy = -0.211927186489E+02 energy without entropy= -0.206360133970E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4378192E-02 (-0.3157414E-02) number of electron 63.9999980 magnetization augmentation part -0.6015878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1032 0.2581 0.0345 0.0171 free energy = -0.211970968410E+02 energy without entropy= -0.206148574056E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1740280E-02 (-0.2369741E-02) number of electron 63.9999981 magnetization augmentation part -0.5428723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1301 0.3978 0.0829 0.0171 0.0226 free energy = -0.211953565612E+02 energy without entropy= -0.206228249252E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 6) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.1347128E-02 (-0.2256252E-02) number of electron 63.9999978 magnetization augmentation part -0.4996497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1337 0.4941 0.1043 0.0327 0.0171 0.0205 free energy = -0.211967036897E+02 energy without entropy= -0.206411956734E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 7) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.2494290E-02 (-0.1595505E-02) number of electron 63.9999980 magnetization augmentation part -0.5674553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1490 0.6076 0.1498 0.0720 0.0277 0.0171 0.0198 free energy = -0.211942093992E+02 energy without entropy= -0.206233566191E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 8) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.1656593E-02 (-0.1261572E-02) number of electron 63.9999979 magnetization augmentation part -0.5841506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1374 0.6357 0.1653 0.0765 0.0284 0.0171 0.0204 0.0187 free energy = -0.211958659919E+02 energy without entropy= -0.206143491439E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 9) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) : 0.3506737E-02 (-0.8917827E-03) number of electron 63.9999980 magnetization augmentation part -0.5476256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1508 0.5740 0.3338 0.1426 0.0735 0.0280 0.0201 0.0171 0.0178 free energy = -0.211923592551E+02 energy without entropy= -0.206226182746E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1110964E-02 (-0.1647512E-03) number of electron 63.9999980 magnetization augmentation part -0.5499401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2216 0.7772 0.7772 0.1632 0.1211 0.0731 0.0280 0.0201 0.0171 0.0178 free energy = -0.211934702191E+02 energy without entropy= -0.206227246559E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 11) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.5175098E-04 (-0.9911420E-04) number of electron 63.9999980 magnetization augmentation part -0.5515305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2784 1.0846 1.0846 0.1956 0.1545 0.1081 0.0732 0.0280 0.0201 0.0171 0.0178 free energy = -0.211935219701E+02 energy without entropy= -0.206225243318E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.6470093E-04 (-0.7473828E-04) number of electron 63.9999980 magnetization augmentation part -0.5526017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3089 1.5544 1.0312 0.2638 0.1673 0.1256 0.0989 0.0733 0.0280 0.0201 0.0171 0.0178 free energy = -0.211934572691E+02 energy without entropy= -0.206215147542E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5312899E-04 (-0.4142354E-04) number of electron 63.9999980 magnetization augmentation part -0.5514789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3363 1.9762 0.9557 0.3870 0.1981 0.1538 0.1153 0.0732 0.0938 0.0280 0.0201 0.0171 0.0178 free energy = -0.211934041401E+02 energy without entropy= -0.206229795844E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 14) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4262223E-04 (-0.2968482E-04) number of electron 63.9999980 magnetization augmentation part -0.5526289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3370 2.1176 0.9318 0.4840 0.2195 0.1586 0.1241 0.1003 0.0733 0.0887 0.0280 0.0201 0.0171 0.0178 free energy = -0.211934467624E+02 energy without entropy= -0.206214790726E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 15) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1855150E-04 (-0.2499290E-04) number of electron 63.9999980 magnetization augmentation part -0.5511833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3285 2.1642 0.9167 0.5304 0.2376 0.1544 0.1544 0.1166 0.0280 0.0201 0.0171 0.0178 0.0939 0.0730 0.0744 free energy = -0.211934282109E+02 energy without entropy= -0.206224473420E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1762181E-04 (-0.1112701E-04) number of electron 63.9999980 magnetization augmentation part -0.5516057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3274 2.1865 0.8907 0.5667 0.3256 0.2014 0.1722 0.1357 0.0280 0.0201 0.0171 0.0178 0.1114 0.0926 0.0730 0.0728 free energy = -0.211934105891E+02 energy without entropy= -0.206223792573E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 17) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5737451E-05 (-0.4917139E-05) number of electron 63.9999980 magnetization augmentation part -0.5516057 magnetization free energy = -0.211934163265E+02 energy without entropy= -0.206222855781E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8070 2 -74.0136 3 -73.9857 4 -96.2033 5 -95.6926 6 -96.1156 7 -96.1016 8 -96.3426 9 -95.7110 10 -78.8829 11 -40.8061 12 -40.5238 13 -41.0678 14 -40.5908 15 -40.2515 16 -40.4649 17 -40.5914 18 -40.7110 19 -40.7458 20 -40.5947 21 -40.6743 22 -40.6196 23 -40.6621 24 -40.6595 25 -40.4977 26 -40.2621 27 -40.6478 28 -40.3722 29 -40.1365 E-fermi : -4.7864 XC(G=0): -3.4201 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6349 2.00000 2 -16.2725 2.00000 3 -16.2642 2.00000 4 -16.2182 2.00000 5 -12.5813 2.00000 6 -12.4044 2.00000 7 -11.7283 2.00000 8 -11.7211 2.00000 9 -11.6588 2.00000 10 -11.5973 2.00000 11 -7.2425 2.00000 12 -7.0466 2.00000 13 -5.2967 2.00183 14 -5.2359 2.00663 15 -5.2027 2.01217 16 -5.0919 2.05283 17 -5.0832 2.05669 18 -5.0530 2.06779 19 -5.0319 2.07091 20 -5.0128 2.06793 21 -4.9531 1.99638 22 -4.9398 1.96234 23 -4.9239 1.91096 24 -4.8865 1.74101 25 -4.8859 1.73761 26 -4.8693 1.63923 27 -4.8583 1.56747 28 -4.8460 1.48085 29 -4.8173 1.25853 30 -4.8105 1.20294 31 -4.8052 1.15823 32 -4.7997 1.11245 33 -4.7804 0.94956 34 -4.7635 0.80811 35 -4.7603 0.78110 36 -4.7480 0.68180 37 -4.7240 0.49930 38 -4.7055 0.37388 39 -4.6929 0.29663 40 -4.6857 0.25607 41 -4.6701 0.17691 42 -4.6614 0.13837 43 -4.6491 0.09013 44 -4.6297 0.02879 45 -4.6192 0.00262 46 -4.6024 -0.02931 47 -4.5811 -0.05533 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6348 2.00000 2 -16.2725 2.00000 3 -16.2641 2.00000 4 -16.2182 2.00000 5 -12.5813 2.00000 6 -12.4043 2.00000 7 -11.7283 2.00000 8 -11.7210 2.00000 9 -11.6588 2.00000 10 -11.5974 2.00000 11 -7.2424 2.00000 12 -7.0465 2.00000 13 -5.3191 2.00108 14 -5.2517 2.00485 15 -5.1425 2.03038 16 -5.1371 2.03254 17 -5.0910 2.05322 18 -5.0447 2.06966 19 -5.0316 2.07092 20 -4.9737 2.03448 21 -4.9474 1.98272 22 -4.9313 1.93637 23 -4.9228 1.90708 24 -4.9071 1.84343 25 -4.8745 1.67146 26 -4.8680 1.63089 27 -4.8492 1.50360 28 -4.8370 1.41382 29 -4.8261 1.32891 30 -4.8070 1.17320 31 -4.8060 1.16537 32 -4.7899 1.03019 33 -4.7749 0.90269 34 -4.7565 0.75039 35 -4.7542 0.73171 36 -4.7391 0.61178 37 -4.7371 0.59642 38 -4.7251 0.50719 39 -4.7120 0.41650 40 -4.7010 0.34539 41 -4.6723 0.18760 42 -4.6662 0.15937 43 -4.6318 0.03450 44 -4.6207 0.00604 45 -4.6180 0.00005 46 -4.6028 -0.02876 47 -4.5852 -0.05145 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6348 2.00000 2 -16.2725 2.00000 3 -16.2641 2.00000 4 -16.2182 2.00000 5 -12.5813 2.00000 6 -12.4044 2.00000 7 -11.7283 2.00000 8 -11.7211 2.00000 9 -11.6588 2.00000 10 -11.5973 2.00000 11 -7.2425 2.00000 12 -7.0465 2.00000 13 -5.2938 2.00196 14 -5.2243 2.00826 15 -5.1774 2.01843 16 -5.1614 2.02343 17 -5.0855 2.05570 18 -5.0597 2.06585 19 -5.0361 2.07074 20 -4.9829 2.04646 21 -4.9597 2.01031 22 -4.9363 1.95206 23 -4.9058 1.83746 24 -4.8871 1.74393 25 -4.8838 1.72600 26 -4.8660 1.61800 27 -4.8586 1.56933 28 -4.8350 1.39848 29 -4.8255 1.32434 30 -4.8135 1.22696 31 -4.7994 1.11001 32 -4.7874 1.00841 33 -4.7764 0.91587 34 -4.7631 0.80457 35 -4.7501 0.69870 36 -4.7316 0.55531 37 -4.7271 0.52192 38 -4.7221 0.48597 39 -4.7123 0.41820 40 -4.6831 0.24223 41 -4.6757 0.20424 42 -4.6629 0.14471 43 -4.6369 0.04919 44 -4.6260 0.01888 45 -4.6226 0.01045 46 -4.6189 0.00189 47 -4.5730 -0.06152 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2725 2.00000 3 -16.2641 2.00000 4 -16.2182 2.00000 5 -12.5813 2.00000 6 -12.4043 2.00000 7 -11.7283 2.00000 8 -11.7210 2.00000 9 -11.6588 2.00000 10 -11.5974 2.00000 11 -7.2424 2.00000 12 -7.0465 2.00000 13 -5.3057 2.00149 14 -5.2532 2.00470 15 -5.1863 2.01600 16 -5.1309 2.03514 17 -5.0656 2.06382 18 -5.0494 2.06871 19 -5.0283 2.07084 20 -4.9877 2.05163 21 -4.9593 2.00955 22 -4.9292 1.92929 23 -4.9082 1.84836 24 -4.8852 1.73354 25 -4.8686 1.63471 26 -4.8619 1.59157 27 -4.8499 1.50872 28 -4.8300 1.36002 29 -4.8229 1.30335 30 -4.8093 1.19224 31 -4.8041 1.14965 32 -4.7824 0.96626 33 -4.7806 0.95089 34 -4.7678 0.84326 35 -4.7631 0.80445 36 -4.7434 0.64577 37 -4.7346 0.57739 38 -4.7198 0.47004 39 -4.7118 0.41517 40 -4.7042 0.36546 41 -4.6818 0.23544 42 -4.6594 0.12970 43 -4.6493 0.09075 44 -4.6338 0.04028 45 -4.6278 0.02368 46 -4.5845 -0.05218 47 -4.5698 -0.06347 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.016 0.028 0.014 -0.001 -0.001 -0.000 -0.009 0.005 0.028 1.001 -0.008 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.66981 -181.87641 -343.03472 -38.01836 -13.34889 1.38169 Hartree 324.96985 395.95745 261.73619 -27.34489 -12.49309 10.43474 E(xc) -193.32429 -193.23296 -193.36782 0.01343 -0.06892 -0.02770 Local -717.25076 -847.41509 -540.40644 69.33195 26.38502 -3.60451 n-local 173.50573 168.02644 163.71768 -1.63991 0.07862 -3.76884 augment -34.84036 -33.60747 -32.37524 0.35405 0.02824 0.99168 Kinetic 667.98840 668.66967 664.32060 -2.98914 0.77709 -4.82544 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1519454 -18.0090671 -13.9404566 -0.2928764 1.3580643 0.5816312 in kB -11.9806855 -13.3582033 -10.3403165 -0.2172407 1.0073425 0.4314243 external PRESSURE = -11.8930684 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.118E+01 -.399E+01 -.113E+02 0.142E+01 0.403E+01 0.109E+00 -.272E+00 -.670E-02 -.165E-01 0.255E-02 -.280E-02 0.101E+02 -.897E+00 -.432E+01 -.102E+02 0.975E+00 0.414E+01 0.116E+00 -.261E-01 0.273E+00 -.162E-01 0.569E-02 -.111E-01 -.290E+02 -.827E+01 -.617E+00 0.289E+02 0.859E+01 0.458E+00 0.445E-01 -.319E+00 0.156E+00 0.565E-02 -.420E-02 0.194E-01 0.109E+01 0.494E+01 0.120E+01 -.129E+01 -.471E+01 -.927E+00 0.222E+00 -.272E+00 -.340E+00 -.109E-01 -.150E-02 -.238E-02 0.476E+01 0.165E+02 -.587E+01 -.755E+01 -.183E+02 0.746E+01 0.280E+01 0.176E+01 -.163E+01 -.248E-02 -.115E-02 0.377E-02 -.684E+01 -.191E+01 -.489E+01 0.693E+01 0.184E+01 0.471E+01 -.534E-01 0.806E-01 0.221E+00 0.141E-01 0.989E-03 -.924E-02 -.715E+01 0.397E+01 0.133E+01 0.740E+01 -.429E+01 -.998E+00 -.316E+00 0.372E+00 -.438E+00 0.227E-02 -.417E-02 -.317E-02 0.229E+01 0.342E+01 0.653E+00 -.230E+01 -.330E+01 -.666E+00 0.332E-01 -.181E+00 0.151E-01 0.814E-02 0.785E-02 0.226E-02 0.306E+02 -.161E+02 0.446E+01 -.332E+02 0.178E+02 -.349E+01 0.269E+01 -.175E+01 -.946E+00 -.110E-01 0.306E-02 0.214E-02 0.201E+01 0.717E+01 0.416E+01 -.165E+01 -.690E+01 -.393E+01 -.356E+00 -.255E+00 -.244E+00 -.146E-01 -.422E-03 0.175E-01 -.788E+01 0.632E+01 0.700E+01 0.102E+02 -.825E+01 -.754E+01 -.226E+01 0.195E+01 0.525E+00 -.356E-02 0.153E-02 0.855E-03 -.294E+01 -.113E+01 0.158E+01 0.291E+01 0.113E+01 -.157E+01 -.163E-01 0.236E-01 -.185E-01 0.218E-02 0.135E-03 -.652E-03 -.191E+02 -.346E+01 0.586E+01 0.215E+02 0.459E+01 -.672E+01 -.254E+01 -.113E+01 0.861E+00 0.629E-03 0.744E-04 0.165E-02 0.161E+01 0.134E+00 -.129E+01 -.155E+01 -.218E+00 0.133E+01 -.166E-01 0.750E-02 -.167E-01 -.145E-03 0.169E-02 0.633E-03 -.160E+01 -.151E+01 0.137E+01 0.156E+01 0.162E+01 -.141E+01 0.996E-02 0.452E-01 0.587E-01 -.247E-02 0.281E-02 0.607E-03 -.476E+01 -.440E+01 0.121E+01 0.474E+01 0.432E+01 -.122E+01 -.241E-01 0.104E+00 -.214E-01 -.205E-02 0.119E-02 0.227E-02 -.241E+01 -.137E+01 -.306E+01 0.241E+01 0.137E+01 0.305E+01 0.111E-02 0.425E-03 0.393E-01 0.114E-02 0.788E-03 -.114E-02 0.196E+01 -.633E+00 -.213E+01 -.195E+01 0.580E+00 0.212E+01 -.189E-01 0.257E-01 -.612E-02 0.200E-02 0.117E-02 -.218E-02 0.596E+01 0.570E+00 0.258E+00 -.594E+01 -.615E+00 -.241E+00 -.149E-01 0.196E-01 -.198E-01 -.524E-02 -.158E-02 -.164E-02 0.272E+01 -.116E+00 -.201E+01 -.275E+01 0.118E+00 0.195E+01 -.175E-01 -.276E-01 0.507E-02 -.387E-02 -.568E-03 -.191E-02 -.107E+01 -.685E+00 0.575E+00 0.104E+01 0.719E+00 -.589E+00 -.693E-02 -.313E-01 0.299E-02 0.331E-02 -.194E-02 -.151E-03 0.164E+01 -.371E+00 0.123E+01 -.165E+01 0.314E+00 -.122E+01 0.768E-02 -.418E-03 -.554E-02 0.139E-02 -.465E-03 0.167E-02 0.139E+01 -.149E+01 -.318E+01 -.143E+01 0.146E+01 0.310E+01 0.301E-01 0.378E-01 0.115E-01 -.333E-02 -.212E-03 -.381E-03 0.277E+01 0.505E+00 -.234E+01 -.271E+01 -.477E+00 0.225E+01 -.284E-01 -.356E-01 0.492E-02 0.479E-03 -.259E-02 -.238E-03 0.494E+01 0.180E+00 0.958E+00 -.487E+01 -.219E+00 -.864E+00 0.106E-01 0.372E-01 -.459E-01 -.205E-03 -.148E-02 -.566E-03 -.138E+01 0.652E+00 -.816E+00 0.147E+01 -.682E+00 0.890E+00 0.930E-02 0.884E-01 0.141E-01 0.201E-02 -.110E-02 -.253E-04 -.168E+01 -.160E+01 -.259E+01 0.164E+01 0.162E+01 0.256E+01 -.201E-01 -.474E-01 0.332E-01 0.694E-03 -.842E-03 -.141E-02 0.468E+01 -.934E+00 0.354E+01 -.465E+01 0.985E+00 -.354E+01 0.221E-01 -.356E-01 0.291E-01 0.228E-03 0.317E-02 0.374E-03 -.420E+01 0.155E+01 0.314E+01 0.422E+01 -.155E+01 -.311E+01 -.345E-01 -.387E-01 0.731E-02 0.449E-02 0.908E-04 0.119E-02 ----------------------------------------------------------------------------------------------- -.341E+00 -.155E+00 0.147E+01 0.187E-13 -.289E-14 0.178E-14 0.386E+00 0.125E+00 -.148E+01 -.438E-01 0.106E-01 0.153E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38790 12.34744 6.14574 -0.012164 -0.029582 0.035787 14.49983 7.08323 9.76308 -0.005072 0.058777 0.072958 6.69837 5.38404 5.15918 -0.025819 -0.008652 0.016035 1.90677 3.38043 11.47692 0.010045 -0.043453 -0.066466 4.35025 1.07382 5.31802 0.004753 -0.004021 -0.032576 7.63372 2.86321 10.55082 0.052497 0.016262 0.032833 4.76576 -0.84079 11.80262 -0.066452 0.056589 -0.105676 10.12368 0.11572 6.69870 0.034887 -0.051556 0.003649 0.00713 8.52349 3.77680 0.053147 -0.051330 0.022513 2.80901 5.43981 4.30772 -0.012074 0.012956 -0.002000 1.15632 7.53872 3.48761 0.012718 0.018350 -0.008054 8.05840 7.85277 1.75159 -0.046439 0.031788 -0.010250 5.70390 1.66298 4.86532 -0.068083 -0.000795 -0.004635 11.93608 12.37694 11.60374 0.046070 -0.073515 0.025905 1.79025 8.41993 0.29319 -0.036903 0.157944 0.026608 4.59964 8.72564 4.06364 -0.042562 0.026825 -0.026678 3.69325 7.32742 8.34633 0.005487 -0.005027 0.026075 10.47016 8.91814 10.54916 -0.003952 -0.025362 -0.014207 14.30092 4.29215 5.37280 -0.001694 -0.026997 -0.003895 13.14110 2.81294 8.61804 -0.051171 -0.025447 -0.056596 10.55007 4.97848 6.12458 -0.028158 0.002165 -0.010794 11.89377 3.18280 2.40274 0.000159 -0.057575 0.008637 -0.07373 10.98193 9.78003 -0.021068 0.009486 -0.066713 11.32555 5.19304 10.79746 0.036508 -0.009031 -0.081593 12.36750 8.25049 6.92122 0.077428 -0.002698 0.047965 6.88208 9.83643 8.23196 0.104791 0.058507 0.088371 7.78587 6.75968 8.92803 -0.062408 -0.019979 0.007753 12.65801 -0.78207 3.06679 0.050621 0.019140 0.031183 8.05784 1.79008 3.07313 -0.005092 -0.033768 0.043861 ----------------------------------------------------------------------------------- total drift: 0.001524 -0.020006 0.000527 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1934163265 eV energy without entropy= -20.6222855781 energy(sigma->0) = -21.00303941 d Force =-0.1459873E-01[-0.138E-01,-0.154E-01] d Energy =-0.1459590E-01-0.283E-05 d Force = 0.1811560E+00[ 0.175E+00, 0.188E+00] d Ewald = 0.1811647E+00-0.872E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.809E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 178.3793 eigenvalue spectrum of G is937.9324506.5870506.5870157.6015157.6015 72.2053 24.1011 24.1011 29.2551 26.6151 26.6151 8.7857 8.7857 10.5366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4532750E-02 (-0.4262401E+00) number of electron 63.9999982 magnetization augmentation part -0.5467044 magnetization free energy = -0.211979433389E+02 energy without entropy= -0.206280519486E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.6910118E-01 (-0.1911015E-01) number of electron 63.9999983 magnetization augmentation part -0.6918100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0237 0.0237 free energy = -0.212670445159E+02 energy without entropy= -0.207138874489E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.6471706E-01 (-0.1791112E-01) number of electron 63.9999983 magnetization augmentation part -0.6020278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0441 0.0688 0.0194 free energy = -0.212023274590E+02 energy without entropy= -0.206143392030E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.9166262E-02 (-0.5547149E-02) number of electron 63.9999982 magnetization augmentation part -0.4650063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0994 0.2522 0.0286 0.0175 free energy = -0.212114937211E+02 energy without entropy= -0.206682070411E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 5) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.6151377E-02 (-0.3341569E-02) number of electron 63.9999981 magnetization augmentation part -0.5499129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1196 0.3661 0.0673 0.0274 0.0174 free energy = -0.212053423441E+02 energy without entropy= -0.206423492432E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 6) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.9885670E-02 (-0.4703396E-02) number of electron 63.9999983 magnetization augmentation part -0.6154582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1400 0.5336 0.1015 0.0279 0.0174 0.0199 free energy = -0.212152280141E+02 energy without entropy= -0.206252910027E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1219372E-01 (-0.4198674E-02) number of electron 63.9999983 magnetization augmentation part -0.5478800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1415 0.6008 0.1209 0.0633 0.0279 0.0174 0.0189 free energy = -0.212030342897E+02 energy without entropy= -0.206307453306E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 8) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.6589367E-02 (-0.1986573E-02) number of electron 63.9999980 magnetization augmentation part -0.5585673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1350 0.6354 0.1463 0.0794 0.0280 0.0204 0.0174 0.0183 free energy = -0.212096236565E+02 energy without entropy= -0.206389413997E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 9) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.6101205E-02 (-0.1652706E-02) number of electron 63.9999982 magnetization augmentation part -0.5502606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1414 0.6025 0.2467 0.1245 0.0740 0.0280 0.0199 0.0175 0.0177 free energy = -0.212035224516E+02 energy without entropy= -0.206346327502E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1310030E-02 (-0.2817993E-03) number of electron 63.9999982 magnetization augmentation part -0.5512348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1820 0.6165 0.6165 0.1470 0.1025 0.0728 0.0280 0.0199 0.0174 0.0177 free energy = -0.212048324818E+02 energy without entropy= -0.206339353658E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1416419E-03 (-0.1741327E-03) number of electron 63.9999982 magnetization augmentation part -0.5512329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2370 0.9152 0.9152 0.1684 0.1283 0.0875 0.0720 0.0280 0.0199 0.0174 0.0177 free energy = -0.212049741236E+02 energy without entropy= -0.206340726365E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.2172060E-03 (-0.1191564E-03) number of electron 63.9999982 magnetization augmentation part -0.5505477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2787 1.1607 1.1607 0.2383 0.1567 0.1135 0.0802 0.0723 0.0280 0.0199 0.0174 0.0177 free energy = -0.212047569177E+02 energy without entropy= -0.206347587608E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1010471E-04 (-0.5963591E-04) number of electron 63.9999982 magnetization augmentation part -0.5514937 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3005 1.6325 1.0140 0.3281 0.1679 0.1277 0.1009 0.0798 0.0719 0.0280 0.0199 0.0174 0.0177 free energy = -0.212047468130E+02 energy without entropy= -0.206338056071E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2421006E-05 (-0.3975780E-04) number of electron 63.9999982 magnetization augmentation part -0.5522843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3090 1.8871 0.9573 0.4053 0.1909 0.1471 0.1140 0.0862 0.0729 0.0729 0.0280 0.0199 0.0174 0.0177 free energy = -0.212047443920E+02 energy without entropy= -0.206334975448E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 15) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.2644227E-05 (-0.2757315E-04) number of electron 63.9999982 magnetization augmentation part -0.5520445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3167 2.0275 0.9254 0.5015 0.2622 0.1642 0.1342 0.1090 0.0280 0.0199 0.0174 0.0177 0.0823 0.0727 0.0712 free energy = -0.212047417477E+02 energy without entropy= -0.206339223033E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1085213E-04 (-0.1356336E-04) number of electron 63.9999982 magnetization augmentation part -0.5521733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3206 2.0884 0.8888 0.5416 0.3950 0.1974 0.1588 0.1257 0.1055 0.0280 0.0199 0.0174 0.0177 0.0819 0.0725 0.0706 free energy = -0.212047308956E+02 energy without entropy= -0.206336090876E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 17) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) : 0.4500894E-06 (-0.4828333E-05) number of electron 63.9999982 magnetization augmentation part -0.5521733 magnetization free energy = -0.212047304455E+02 energy without entropy= -0.206338966504E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8070 2 -74.0122 3 -73.9847 4 -96.2043 5 -95.6920 6 -96.1161 7 -96.1039 8 -96.3439 9 -95.7102 10 -78.8829 11 -40.8042 12 -40.5212 13 -41.0670 14 -40.5942 15 -40.2441 16 -40.4619 17 -40.5897 18 -40.7111 19 -40.7461 20 -40.5970 21 -40.6775 22 -40.6180 23 -40.6614 24 -40.6648 25 -40.5009 26 -40.2663 27 -40.6479 28 -40.3723 29 -40.1350 E-fermi : -4.7867 XC(G=0): -3.4199 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6351 2.00000 2 -16.2719 2.00000 3 -16.2640 2.00000 4 -16.2185 2.00000 5 -12.5804 2.00000 6 -12.4023 2.00000 7 -11.7292 2.00000 8 -11.7215 2.00000 9 -11.6600 2.00000 10 -11.5981 2.00000 11 -7.2419 2.00000 12 -7.0450 2.00000 13 -5.2988 2.00176 14 -5.2383 2.00637 15 -5.2040 2.01197 16 -5.0915 2.05312 17 -5.0826 2.05712 18 -5.0532 2.06784 19 -5.0340 2.07087 20 -5.0124 2.06767 21 -4.9526 1.99458 22 -4.9394 1.96033 23 -4.9246 1.91241 24 -4.8865 1.73936 25 -4.8860 1.73678 26 -4.8695 1.63903 27 -4.8597 1.57500 28 -4.8461 1.47950 29 -4.8175 1.25758 30 -4.8112 1.20573 31 -4.8054 1.15801 32 -4.7994 1.10765 33 -4.7804 0.94722 34 -4.7643 0.81198 35 -4.7610 0.78456 36 -4.7484 0.68288 37 -4.7239 0.49680 38 -4.7058 0.37387 39 -4.6943 0.30317 40 -4.6853 0.25209 41 -4.6690 0.17063 42 -4.6615 0.13727 43 -4.6493 0.08951 44 -4.6319 0.03376 45 -4.6193 0.00225 46 -4.6022 -0.03011 47 -4.5821 -0.05468 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6350 2.00000 2 -16.2719 2.00000 3 -16.2640 2.00000 4 -16.2185 2.00000 5 -12.5804 2.00000 6 -12.4023 2.00000 7 -11.7292 2.00000 8 -11.7214 2.00000 9 -11.6600 2.00000 10 -11.5982 2.00000 11 -7.2418 2.00000 12 -7.0449 2.00000 13 -5.3211 2.00104 14 -5.2539 2.00466 15 -5.1429 2.03034 16 -5.1375 2.03250 17 -5.0918 2.05298 18 -5.0441 2.06982 19 -5.0325 2.07091 20 -4.9731 2.03315 21 -4.9483 1.98419 22 -4.9311 1.93485 23 -4.9238 1.90940 24 -4.9064 1.83885 25 -4.8752 1.67403 26 -4.8689 1.63511 27 -4.8492 1.50144 28 -4.8372 1.41309 29 -4.8266 1.33020 30 -4.8065 1.16721 31 -4.8062 1.16413 32 -4.7901 1.02887 33 -4.7753 0.90376 34 -4.7566 0.74890 35 -4.7548 0.73443 36 -4.7404 0.62012 37 -4.7375 0.59771 38 -4.7255 0.50828 39 -4.7116 0.41184 40 -4.7009 0.34270 41 -4.6733 0.19091 42 -4.6662 0.15807 43 -4.6324 0.03530 44 -4.6216 0.00751 45 -4.6172 -0.00242 46 -4.6030 -0.02882 47 -4.5855 -0.05148 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6350 2.00000 2 -16.2719 2.00000 3 -16.2640 2.00000 4 -16.2185 2.00000 5 -12.5804 2.00000 6 -12.4023 2.00000 7 -11.7292 2.00000 8 -11.7215 2.00000 9 -11.6600 2.00000 10 -11.5981 2.00000 11 -7.2419 2.00000 12 -7.0449 2.00000 13 -5.2963 2.00186 14 -5.2274 2.00785 15 -5.1770 2.01863 16 -5.1625 2.02318 17 -5.0849 2.05607 18 -5.0601 2.06581 19 -5.0358 2.07078 20 -4.9825 2.04564 21 -4.9598 2.00998 22 -4.9362 1.95075 23 -4.9062 1.83782 24 -4.8879 1.74713 25 -4.8842 1.72621 26 -4.8661 1.61709 27 -4.8603 1.57846 28 -4.8351 1.39684 29 -4.8258 1.32450 30 -4.8132 1.22250 31 -4.7998 1.11101 32 -4.7869 1.00168 33 -4.7763 0.91271 34 -4.7643 0.81181 35 -4.7509 0.70228 36 -4.7319 0.55524 37 -4.7279 0.52558 38 -4.7214 0.47922 39 -4.7130 0.42094 40 -4.6832 0.24091 41 -4.6760 0.20408 42 -4.6622 0.14038 43 -4.6362 0.04624 44 -4.6266 0.01963 45 -4.6223 0.00917 46 -4.6201 0.00396 47 -4.5737 -0.06121 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6349 2.00000 2 -16.2719 2.00000 3 -16.2640 2.00000 4 -16.2185 2.00000 5 -12.5804 2.00000 6 -12.4023 2.00000 7 -11.7291 2.00000 8 -11.7214 2.00000 9 -11.6600 2.00000 10 -11.5982 2.00000 11 -7.2418 2.00000 12 -7.0449 2.00000 13 -5.3083 2.00141 14 -5.2550 2.00456 15 -5.1872 2.01585 16 -5.1310 2.03524 17 -5.0654 2.06400 18 -5.0490 2.06885 19 -5.0292 2.07087 20 -4.9878 2.05138 21 -4.9592 2.00875 22 -4.9291 1.92818 23 -4.9086 1.84878 24 -4.8857 1.73463 25 -4.8695 1.63906 26 -4.8615 1.58704 27 -4.8500 1.50708 28 -4.8314 1.36786 29 -4.8231 1.30257 30 -4.8095 1.19173 31 -4.8050 1.15465 32 -4.7823 0.96300 33 -4.7814 0.95577 34 -4.7684 0.84650 35 -4.7633 0.80402 36 -4.7435 0.64370 37 -4.7344 0.57405 38 -4.7205 0.47224 39 -4.7119 0.41375 40 -4.7046 0.36634 41 -4.6815 0.23225 42 -4.6592 0.12797 43 -4.6485 0.08659 44 -4.6348 0.04229 45 -4.6275 0.02207 46 -4.5854 -0.05159 47 -4.5698 -0.06363 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.322 -0.010 -0.008 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000 -0.010 0.009 1.015 0.027 0.014 -0.001 -0.001 -0.000 -0.008 0.005 0.027 1.002 -0.009 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.78785 -181.83102 -342.95438 -37.79627 -13.25987 1.38044 Hartree 325.11130 395.78976 261.44648 -27.15563 -12.43331 10.60777 E(xc) -193.32144 -193.23444 -193.37015 0.01455 -0.07038 -0.03000 Local -717.20719 -847.34493 -540.24934 68.83441 26.22914 -3.65991 n-local 173.43277 168.08646 163.73803 -1.60618 0.09483 -3.83995 augment -34.82428 -33.62458 -32.38199 0.34391 0.02519 1.00791 Kinetic 667.83381 668.62086 664.32329 -2.98050 0.77497 -4.82519 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.2935973 -18.0686082 -13.9787791 -0.3456940 1.3605612 0.6410676 in kB -12.0857557 -13.4023678 -10.3687421 -0.2564181 1.0091946 0.4755111 external PRESSURE = -11.9522885 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.113E+02 -.107E+01 -.404E+01 -.114E+02 0.131E+01 0.409E+01 0.127E+00 -.258E+00 -.201E-01 0.687E-02 -.599E-02 -.136E-02 0.100E+02 -.104E+01 -.414E+01 -.102E+02 0.116E+01 0.392E+01 0.876E-01 -.849E-01 0.286E+00 0.218E-01 -.236E-02 0.514E-02 -.289E+02 -.832E+01 -.656E+00 0.289E+02 0.863E+01 0.516E+00 0.570E-01 -.332E+00 0.162E+00 -.538E-02 0.967E-02 -.464E-02 0.104E+01 0.502E+01 0.134E+01 -.124E+01 -.482E+01 -.107E+01 0.208E+00 -.248E+00 -.337E+00 -.833E-03 0.679E-02 0.278E-02 0.470E+01 0.166E+02 -.599E+01 -.745E+01 -.183E+02 0.764E+01 0.277E+01 0.177E+01 -.167E+01 -.639E-02 -.632E-03 -.478E-03 -.684E+01 -.194E+01 -.485E+01 0.696E+01 0.188E+01 0.466E+01 -.676E-01 0.709E-01 0.218E+00 -.422E-02 0.668E-02 0.666E-02 -.709E+01 0.395E+01 0.135E+01 0.736E+01 -.425E+01 -.102E+01 -.323E+00 0.356E+00 -.431E+00 -.964E-02 -.563E-02 0.125E-03 0.216E+01 0.342E+01 0.691E+00 -.215E+01 -.327E+01 -.703E+00 0.148E-01 -.209E+00 0.324E-01 0.182E-02 0.853E-03 -.741E-02 0.306E+02 -.163E+02 0.416E+01 -.332E+02 0.180E+02 -.316E+01 0.268E+01 -.175E+01 -.988E+00 0.986E-02 -.356E-02 -.121E-02 0.184E+01 0.715E+01 0.401E+01 -.150E+01 -.691E+01 -.376E+01 -.364E+00 -.241E+00 -.253E+00 0.756E-02 0.113E-01 -.119E-02 -.779E+01 0.631E+01 0.711E+01 0.101E+02 -.825E+01 -.766E+01 -.225E+01 0.195E+01 0.543E+00 0.968E-03 0.104E-02 -.396E-04 -.294E+01 -.111E+01 0.156E+01 0.291E+01 0.112E+01 -.155E+01 -.165E-01 0.239E-01 -.188E-01 -.125E-02 -.163E-02 0.138E-02 -.190E+02 -.351E+01 0.595E+01 0.215E+02 0.465E+01 -.684E+01 -.253E+01 -.114E+01 0.875E+00 -.804E-05 0.128E-02 -.548E-04 0.160E+01 0.127E+00 -.131E+01 -.154E+01 -.215E+00 0.134E+01 -.169E-01 0.710E-02 -.175E-01 0.163E-02 0.366E-02 0.377E-02 -.156E+01 -.153E+01 0.145E+01 0.152E+01 0.165E+01 -.147E+01 0.107E-01 0.468E-01 0.596E-01 0.855E-03 -.289E-02 -.139E-02 -.479E+01 -.437E+01 0.119E+01 0.477E+01 0.430E+01 -.120E+01 -.249E-01 0.105E+00 -.217E-01 -.438E-03 -.203E-02 0.475E-03 -.238E+01 -.136E+01 -.303E+01 0.239E+01 0.136E+01 0.301E+01 0.120E-02 0.152E-02 0.391E-01 -.167E-02 -.535E-03 0.685E-03 0.196E+01 -.604E+00 -.213E+01 -.195E+01 0.564E+00 0.212E+01 -.187E-01 0.272E-01 -.611E-02 0.180E-03 -.259E-02 0.184E-02 0.596E+01 0.566E+00 0.238E+00 -.594E+01 -.613E+00 -.218E+00 -.150E-01 0.200E-01 -.200E-01 -.112E-03 -.190E-03 -.271E-02 0.270E+01 -.996E-01 -.198E+01 -.274E+01 0.101E+00 0.192E+01 -.184E-01 -.276E-01 0.503E-02 0.255E-02 0.151E-02 0.202E-02 -.108E+01 -.655E+00 0.579E+00 0.106E+01 0.695E+00 -.589E+00 -.665E-02 -.295E-01 0.280E-02 -.839E-03 0.584E-04 -.307E-02 0.164E+01 -.363E+00 0.119E+01 -.165E+01 0.302E+00 -.118E+01 0.760E-02 -.534E-03 -.590E-02 0.614E-03 0.169E-02 -.107E-02 0.139E+01 -.142E+01 -.312E+01 -.145E+01 0.140E+01 0.304E+01 0.297E-01 0.387E-01 0.123E-01 0.327E-02 -.180E-02 -.589E-03 0.289E+01 0.552E+00 -.234E+01 -.281E+01 -.519E+00 0.225E+01 -.255E-01 -.346E-01 0.469E-02 0.153E-02 -.993E-03 0.357E-02 0.487E+01 0.149E+00 0.963E+00 -.481E+01 -.192E+00 -.870E+00 0.978E-02 0.363E-01 -.460E-01 0.270E-02 -.112E-02 -.395E-03 -.133E+01 0.661E+00 -.812E+00 0.144E+01 -.691E+00 0.884E+00 0.106E-01 0.882E-01 0.139E-01 -.501E-02 -.236E-02 -.339E-03 -.168E+01 -.157E+01 -.259E+01 0.164E+01 0.160E+01 0.256E+01 -.204E-01 -.474E-01 0.332E-01 -.281E-02 -.228E-03 -.662E-03 0.467E+01 -.922E+00 0.352E+01 -.465E+01 0.973E+00 -.352E+01 0.218E-01 -.358E-01 0.297E-01 0.139E-02 0.204E-02 -.108E-02 -.425E+01 0.157E+01 0.316E+01 0.428E+01 -.157E+01 -.313E+01 -.349E-01 -.388E-01 0.765E-02 0.191E-02 0.230E-02 -.100E-02 ----------------------------------------------------------------------------------------------- -.317E+00 -.891E-01 0.151E+01 0.888E-15 0.999E-14 -.133E-14 0.297E+00 0.620E-01 -.151E+01 0.269E-01 0.144E-01 -.247E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39764 12.35617 6.13757 -0.005955 -0.026434 0.030444 14.49305 7.07000 9.78020 -0.017692 0.034177 0.075844 6.70395 5.37491 5.15897 -0.020528 -0.014678 0.018181 1.90575 3.38822 11.48645 0.004295 -0.035473 -0.065926 4.35485 1.07079 5.31866 0.004548 -0.007427 -0.027705 7.63398 2.85731 10.55735 0.048160 0.011503 0.033553 4.76226 -0.84474 11.79403 -0.065956 0.049739 -0.103596 10.11675 0.10133 6.70202 0.029199 -0.060842 0.012847 0.01598 8.51924 3.77903 0.059838 -0.046781 0.012847 2.81298 5.44070 4.30162 -0.014354 0.016635 -0.004900 1.16091 7.53261 3.48026 0.011302 0.014352 -0.010470 8.05373 7.85962 1.74574 -0.046519 0.032642 -0.011293 5.70341 1.66519 4.85780 -0.069082 0.001480 -0.009413 11.93192 12.37036 11.59834 0.046387 -0.077119 0.018838 1.78887 8.43932 0.30108 -0.029928 0.162627 0.032624 4.59280 8.72974 4.05525 -0.046421 0.030153 -0.027764 3.69028 7.34090 8.34453 0.006911 -0.003895 0.026653 10.47497 8.92884 10.55207 -0.001402 -0.015173 -0.013113 14.29964 4.29713 5.37363 -0.001695 -0.026476 -0.002766 13.13418 2.80511 8.61677 -0.053343 -0.024642 -0.055078 10.55016 4.99126 6.12229 -0.028050 0.011012 -0.010121 11.89023 3.17837 2.39081 -0.000363 -0.059488 0.005286 -0.08157 10.99664 9.78406 -0.023062 0.019773 -0.059475 11.33915 5.19489 10.79144 0.055930 -0.002987 -0.084036 12.36567 8.23672 6.92482 0.069313 -0.006885 0.046782 6.89736 9.82785 8.24057 0.110437 0.056461 0.085446 7.78196 6.75537 8.92992 -0.064849 -0.017241 0.005985 12.66069 -0.78035 3.07248 0.049670 0.017932 0.036095 8.04781 1.78541 3.07916 -0.006793 -0.032943 0.044234 ----------------------------------------------------------------------------------- total drift: 0.007642 -0.012765 -0.004228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.2047304455 eV energy without entropy= -20.6338966504 energy(sigma->0) = -21.01445251 d Force = 0.1123975E-01[ 0.124E-01, 0.101E-01] d Energy = 0.1131412E-01-0.744E-04 d Force =-0.7678922E-02[-0.167E-01, 0.129E-02] d Ewald =-0.7680876E-02 0.195E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.806E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 176.7336 eigenvalue spectrum of G is856.2118622.9923319.2466227.3365 64.6551 64.6551 37.9269 24.6656 24.6656 18.4534 17.1402 9.7939 9.7939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2700583E-01 (-0.6832830E+00) number of electron 63.9999991 magnetization augmentation part -0.5634237 magnetization free energy = -0.211777250646E+02 energy without entropy= -0.206052258526E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1940488E+00 (-0.5604673E-01) number of electron 63.9999992 magnetization augmentation part -0.2008281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0367 0.0367 free energy = -0.213717739019E+02 energy without entropy= -0.209584768359E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) : 0.1705989E+00 (-0.3756466E-01) number of electron 63.9999988 magnetization augmentation part -0.5632700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0499 0.0757 0.0242 free energy = -0.212011750334E+02 energy without entropy= -0.206381425615E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 4) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.1455878E-01 (-0.1708295E-01) number of electron 63.9999991 magnetization augmentation part -0.6675434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0970 0.2417 0.0313 0.0179 free energy = -0.212157338088E+02 energy without entropy= -0.206308919012E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1720295E-01 (-0.1351991E-01) number of electron 63.9999993 magnetization augmentation part -0.5569905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1018 0.3134 0.0472 0.0288 0.0178 free energy = -0.211985308573E+02 energy without entropy= -0.206286094815E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 6) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1442591E-01 (-0.7790009E-02) number of electron 63.9999988 magnetization augmentation part -0.5129503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1297 0.4829 0.0960 0.0321 0.0177 0.0198 free energy = -0.212129567712E+02 energy without entropy= -0.206509070090E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1785431E-01 (-0.7195101E-02) number of electron 63.9999991 magnetization augmentation part -0.5429262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1422 0.5664 0.1430 0.0744 0.0321 0.0196 0.0177 free energy = -0.211951024569E+02 energy without entropy= -0.206354698843E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 8) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.7493693E-02 (-0.3527369E-02) number of electron 63.9999989 magnetization augmentation part -0.5410931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1317 0.5842 0.1678 0.0783 0.0323 0.0177 0.0197 0.0222 free energy = -0.212025961494E+02 energy without entropy= -0.206506901873E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 9) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) : 0.8892797E-02 (-0.2381635E-02) number of electron 63.9999991 magnetization augmentation part -0.5496258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1388 0.5530 0.2754 0.1174 0.0748 0.0322 0.0177 0.0195 0.0206 free energy = -0.211937033523E+02 energy without entropy= -0.206236195211E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1977505E-02 (-0.6759821E-03) number of electron 63.9999990 magnetization augmentation part -0.5471642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1709 0.5601 0.5601 0.1557 0.1002 0.0726 0.0322 0.0177 0.0204 0.0196 free energy = -0.211956808568E+02 energy without entropy= -0.206266177736E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1513980E-03 (-0.3799384E-03) number of electron 63.9999991 magnetization augmentation part -0.5464629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2291 0.8543 0.8543 0.2031 0.1266 0.0902 0.0728 0.0322 0.0177 0.0196 0.0204 free energy = -0.211958322549E+02 energy without entropy= -0.206285963847E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2191676E-04 (-0.2994814E-03) number of electron 63.9999991 magnetization augmentation part -0.5528070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2703 1.1132 1.1132 0.2442 0.1499 0.1074 0.0833 0.0728 0.0322 0.0177 0.0196 0.0204 free energy = -0.211958103381E+02 energy without entropy= -0.206255473987E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2482225E-03 (-0.1640056E-03) number of electron 63.9999991 magnetization augmentation part -0.5503305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2894 1.2580 1.2580 0.3007 0.1846 0.1321 0.0951 0.0818 0.0724 0.0322 0.0177 0.0196 0.0204 free energy = -0.211955621156E+02 energy without entropy= -0.206257512889E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1242749E-04 (-0.9246556E-04) number of electron 63.9999991 magnetization augmentation part -0.5545838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3093 1.7886 1.0159 0.4089 0.2189 0.1458 0.1124 0.0886 0.0789 0.0725 0.0322 0.0177 0.0196 0.0204 free energy = -0.211955496881E+02 energy without entropy= -0.206239488331E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 15) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.5985581E-04 (-0.6100913E-04) number of electron 63.9999991 magnetization augmentation part -0.5535689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3096 1.9483 0.9772 0.4736 0.2339 0.1583 0.1258 0.0998 0.0813 0.0747 0.0720 0.0322 0.0177 0.0196 0.0204 free energy = -0.211956095439E+02 energy without entropy= -0.206259198639E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 16) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.6658418E-04 (-0.3959427E-04) number of electron 63.9999991 magnetization augmentation part -0.5540566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3095 2.0044 0.9578 0.4902 0.2975 0.2134 0.1472 0.1229 0.0322 0.0177 0.0196 0.0204 0.0942 0.0812 0.0735 0.0707 free energy = -0.211955429597E+02 energy without entropy= -0.206252603123E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1341464E-04 (-0.2381149E-04) number of electron 63.9999991 magnetization augmentation part -0.5528789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3358 2.1052 0.8570 0.8570 0.5094 0.2306 0.1598 0.1349 0.0322 0.0177 0.0196 0.0204 0.1121 0.0929 0.0812 0.0729 0.0705 free energy = -0.211955563744E+02 energy without entropy= -0.206253723068E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 18) --------------------------------------- eigenvalue-minimisations : 386 total energy-change (2. order) :-0.1359852E-05 (-0.8973508E-05) number of electron 63.9999991 magnetization augmentation part -0.5528789 magnetization free energy = -0.211955577342E+02 energy without entropy= -0.206260164585E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8072 2 -74.0142 3 -73.9851 4 -96.1990 5 -95.6896 6 -96.1158 7 -96.1010 8 -96.3397 9 -95.7150 10 -78.8830 11 -40.8167 12 -40.5192 13 -41.0711 14 -40.5965 15 -40.2611 16 -40.4646 17 -40.5924 18 -40.7084 19 -40.7391 20 -40.6001 21 -40.6823 22 -40.6167 23 -40.6584 24 -40.6690 25 -40.5035 26 -40.2674 27 -40.6436 28 -40.3645 29 -40.1293 E-fermi : -4.7861 XC(G=0): -3.4201 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6349 2.00000 2 -16.2725 2.00000 3 -16.2639 2.00000 4 -16.2183 2.00000 5 -12.5828 2.00000 6 -12.4133 2.00000 7 -11.7284 2.00000 8 -11.7199 2.00000 9 -11.6583 2.00000 10 -11.5937 2.00000 11 -7.2422 2.00000 12 -7.0509 2.00000 13 -5.2990 2.00173 14 -5.2370 2.00646 15 -5.2011 2.01245 16 -5.0923 2.05252 17 -5.0801 2.05795 18 -5.0510 2.06825 19 -5.0369 2.07067 20 -5.0139 2.06837 21 -4.9518 1.99385 22 -4.9410 1.96648 23 -4.9236 1.91071 24 -4.8868 1.74382 25 -4.8862 1.74052 26 -4.8674 1.62881 27 -4.8579 1.56591 28 -4.8466 1.48703 29 -4.8165 1.25384 30 -4.8124 1.21989 31 -4.8054 1.16212 32 -4.7987 1.10645 33 -4.7793 0.94261 34 -4.7635 0.81004 35 -4.7600 0.78094 36 -4.7470 0.67608 37 -4.7234 0.49675 38 -4.7058 0.37740 39 -4.6951 0.31110 40 -4.6869 0.26413 41 -4.6671 0.16454 42 -4.6592 0.13011 43 -4.6488 0.08993 44 -4.6318 0.03513 45 -4.6172 -0.00112 46 -4.6008 -0.03141 47 -4.5798 -0.05619 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2725 2.00000 3 -16.2638 2.00000 4 -16.2183 2.00000 5 -12.5828 2.00000 6 -12.4133 2.00000 7 -11.7284 2.00000 8 -11.7198 2.00000 9 -11.6583 2.00000 10 -11.5937 2.00000 11 -7.2422 2.00000 12 -7.0509 2.00000 13 -5.3201 2.00105 14 -5.2520 2.00480 15 -5.1411 2.03083 16 -5.1366 2.03267 17 -5.0924 2.05246 18 -5.0462 2.06933 19 -5.0332 2.07088 20 -4.9743 2.03571 21 -4.9482 1.98543 22 -4.9320 1.93954 23 -4.9218 1.90401 24 -4.9053 1.83618 25 -4.8746 1.67374 26 -4.8671 1.62684 27 -4.8476 1.49386 28 -4.8369 1.41477 29 -4.8265 1.33439 30 -4.8069 1.17495 31 -4.8045 1.15454 32 -4.7892 1.02626 33 -4.7749 0.90528 34 -4.7579 0.76352 35 -4.7536 0.72849 36 -4.7399 0.62045 37 -4.7367 0.59590 38 -4.7248 0.50744 39 -4.7116 0.41513 40 -4.7012 0.34841 41 -4.6714 0.18452 42 -4.6674 0.16588 43 -4.6319 0.03535 44 -4.6207 0.00659 45 -4.6150 -0.00591 46 -4.6010 -0.03124 47 -4.5845 -0.05190 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2725 2.00000 3 -16.2638 2.00000 4 -16.2183 2.00000 5 -12.5828 2.00000 6 -12.4133 2.00000 7 -11.7284 2.00000 8 -11.7199 2.00000 9 -11.6584 2.00000 10 -11.5937 2.00000 11 -7.2422 2.00000 12 -7.0509 2.00000 13 -5.2959 2.00186 14 -5.2254 2.00806 15 -5.1769 2.01850 16 -5.1608 2.02356 17 -5.0852 2.05570 18 -5.0603 2.06556 19 -5.0341 2.07085 20 -4.9817 2.04541 21 -4.9612 2.01383 22 -4.9390 1.96076 23 -4.9047 1.83357 24 -4.8873 1.74672 25 -4.8839 1.72811 26 -4.8666 1.62391 27 -4.8585 1.57036 28 -4.8353 1.40236 29 -4.8261 1.33114 30 -4.8127 1.22275 31 -4.7981 1.10103 32 -4.7866 1.00387 33 -4.7757 0.91209 34 -4.7630 0.80608 35 -4.7504 0.70261 36 -4.7314 0.55573 37 -4.7278 0.52877 38 -4.7203 0.47489 39 -4.7119 0.41755 40 -4.6839 0.24797 41 -4.6757 0.20518 42 -4.6613 0.13896 43 -4.6348 0.04389 44 -4.6259 0.01938 45 -4.6212 0.00790 46 -4.6193 0.00345 47 -4.5706 -0.06284 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6346 2.00000 2 -16.2725 2.00000 3 -16.2638 2.00000 4 -16.2183 2.00000 5 -12.5828 2.00000 6 -12.4132 2.00000 7 -11.7284 2.00000 8 -11.7198 2.00000 9 -11.6584 2.00000 10 -11.5937 2.00000 11 -7.2422 2.00000 12 -7.0508 2.00000 13 -5.3071 2.00143 14 -5.2527 2.00473 15 -5.1871 2.01573 16 -5.1303 2.03531 17 -5.0652 2.06387 18 -5.0504 2.06840 19 -5.0287 2.07087 20 -4.9890 2.05315 21 -4.9581 2.00761 22 -4.9316 1.93810 23 -4.9068 1.84296 24 -4.8863 1.74116 25 -4.8686 1.63649 26 -4.8606 1.58465 27 -4.8479 1.49611 28 -4.8323 1.37968 29 -4.8213 1.29232 30 -4.8085 1.18844 31 -4.8050 1.15891 32 -4.7821 0.96561 33 -4.7796 0.94457 34 -4.7677 0.84480 35 -4.7630 0.80590 36 -4.7435 0.64822 37 -4.7340 0.57512 38 -4.7207 0.47777 39 -4.7109 0.41031 40 -4.7052 0.37321 41 -4.6804 0.22936 42 -4.6571 0.12154 43 -4.6474 0.08479 44 -4.6354 0.04544 45 -4.6269 0.02197 46 -4.5839 -0.05246 47 -4.5693 -0.06358 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.322 -0.011 -0.008 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.004 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.015 0.027 0.014 -0.001 -0.001 -0.000 -0.008 0.004 0.027 1.001 -0.008 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.008 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.97459 -183.59649 -343.58984 -37.52632 -12.14405 1.28583 Hartree 326.57007 394.41363 260.94888 -27.06208 -11.76159 10.76096 E(xc) -193.32598 -193.23502 -193.36961 0.01470 -0.06909 -0.02857 Local -720.44834 -844.22366 -538.98026 68.42324 24.36234 -3.60550 n-local 173.44345 167.96563 163.63109 -1.54860 0.16780 -3.87715 augment -34.83074 -33.60923 -32.36289 0.33191 0.00831 1.01672 Kinetic 667.92570 668.73093 664.31920 -2.98918 0.77034 -4.95037 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1711350 -18.0849131 -13.9341379 -0.3563286 1.3340499 0.6019207 in kB -11.9949194 -13.4144619 -10.3356295 -0.2643063 0.9895299 0.4464740 external PRESSURE = -11.9150036 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.113E+02 -.115E+01 -.407E+01 -.114E+02 0.139E+01 0.412E+01 0.119E+00 -.261E+00 -.408E-02 0.324E-02 -.542E-02 -.196E-02 0.989E+01 -.847E+00 -.418E+01 -.996E+01 0.925E+00 0.395E+01 0.652E-01 -.365E-01 0.306E+00 -.124E-01 0.431E-02 -.215E-02 -.293E+02 -.832E+01 -.895E+00 0.293E+02 0.865E+01 0.771E+00 0.335E-02 -.336E+00 0.147E+00 -.199E-03 -.653E-02 -.121E-01 0.133E+01 0.487E+01 0.174E+01 -.159E+01 -.462E+01 -.152E+01 0.278E+00 -.295E+00 -.284E+00 0.974E-02 -.914E-02 0.713E-02 0.504E+01 0.167E+02 -.601E+01 -.783E+01 -.185E+02 0.759E+01 0.277E+01 0.175E+01 -.161E+01 0.137E-01 -.256E-02 -.859E-02 -.694E+01 -.196E+01 -.463E+01 0.711E+01 0.192E+01 0.442E+01 -.128E+00 0.571E-01 0.248E+00 -.329E-02 -.125E-01 0.510E-02 -.699E+01 0.406E+01 0.140E+01 0.720E+01 -.441E+01 -.107E+01 -.269E+00 0.416E+00 -.466E+00 0.107E-01 0.251E-02 0.862E-02 0.198E+01 0.339E+01 0.642E+00 -.197E+01 -.323E+01 -.636E+00 0.339E-01 -.208E+00 -.497E-02 -.117E-01 -.928E-02 -.168E-02 0.306E+02 -.161E+02 0.377E+01 -.332E+02 0.178E+02 -.270E+01 0.265E+01 -.175E+01 -.102E+01 0.188E-02 0.463E-02 0.513E-02 0.236E+01 0.685E+01 0.401E+01 -.207E+01 -.659E+01 -.376E+01 -.306E+00 -.241E+00 -.257E+00 0.252E-01 -.110E-02 -.696E-02 -.781E+01 0.633E+01 0.742E+01 0.101E+02 -.826E+01 -.804E+01 -.226E+01 0.194E+01 0.594E+00 0.103E-02 0.132E-02 0.914E-03 -.295E+01 -.109E+01 0.153E+01 0.292E+01 0.110E+01 -.153E+01 -.167E-01 0.244E-01 -.191E-01 -.397E-03 0.299E-02 -.820E-03 -.190E+02 -.346E+01 0.575E+01 0.215E+02 0.461E+01 -.661E+01 -.255E+01 -.114E+01 0.857E+00 0.223E-02 -.221E-02 -.220E-02 0.157E+01 0.129E+00 -.124E+01 -.150E+01 -.208E+00 0.129E+01 -.169E-01 0.736E-02 -.166E-01 -.362E-02 -.321E-02 -.235E-02 -.159E+01 -.157E+01 0.133E+01 0.154E+01 0.166E+01 -.138E+01 0.110E-01 0.439E-01 0.556E-01 0.381E-02 0.241E-02 0.178E-02 -.475E+01 -.445E+01 0.119E+01 0.472E+01 0.436E+01 -.119E+01 -.249E-01 0.105E+00 -.216E-01 0.330E-02 0.260E-02 -.161E-02 -.231E+01 -.133E+01 -.305E+01 0.231E+01 0.133E+01 0.303E+01 0.133E-02 0.327E-02 0.382E-01 0.113E-02 0.245E-03 -.124E-03 0.196E+01 -.639E+00 -.210E+01 -.194E+01 0.591E+00 0.209E+01 -.187E-01 0.266E-01 -.575E-02 -.259E-02 0.271E-02 -.386E-03 0.584E+01 0.552E+00 0.248E+00 -.584E+01 -.600E+00 -.222E+00 -.155E-01 0.206E-01 -.197E-01 0.263E-02 -.941E-03 -.599E-03 0.266E+01 -.103E+00 -.201E+01 -.269E+01 0.110E+00 0.194E+01 -.199E-01 -.277E-01 0.367E-02 -.127E-02 -.328E-02 0.191E-02 -.101E+01 -.606E+00 0.581E+00 0.100E+01 0.655E+00 -.589E+00 -.514E-02 -.282E-01 0.272E-02 -.462E-02 -.796E-03 -.654E-03 0.159E+01 -.351E+00 0.113E+01 -.160E+01 0.294E+00 -.113E+01 0.736E-02 -.411E-03 -.698E-02 -.297E-02 -.179E-02 -.454E-03 0.138E+01 -.141E+01 -.312E+01 -.143E+01 0.139E+01 0.305E+01 0.299E-01 0.386E-01 0.120E-01 -.987E-03 0.983E-03 -.573E-03 0.288E+01 0.594E+00 -.232E+01 -.279E+01 -.561E+00 0.223E+01 -.243E-01 -.340E-01 0.477E-02 -.206E-02 0.257E-02 0.606E-03 0.483E+01 0.108E+00 0.961E+00 -.477E+01 -.167E+00 -.871E+00 0.967E-02 0.354E-01 -.459E-01 -.268E-02 0.633E-02 0.146E-02 -.139E+01 0.644E+00 -.783E+00 0.147E+01 -.678E+00 0.862E+00 0.881E-02 0.884E-01 0.156E-01 0.399E-02 0.368E-02 0.222E-03 -.168E+01 -.159E+01 -.255E+01 0.163E+01 0.160E+01 0.253E+01 -.204E-01 -.493E-01 0.337E-01 0.163E-02 0.423E-02 0.113E-02 0.461E+01 -.924E+00 0.350E+01 -.458E+01 0.971E+00 -.350E+01 0.223E-01 -.369E-01 0.300E-01 -.309E-02 0.398E-04 0.167E-02 -.432E+01 0.157E+01 0.315E+01 0.435E+01 -.156E+01 -.312E+01 -.355E-01 -.390E-01 0.734E-02 -.182E-02 -.299E-02 0.256E-02 ----------------------------------------------------------------------------------------------- -.331E+00 -.827E-01 0.143E+01 0.888E-14 -.577E-14 0.577E-14 0.302E+00 0.771E-01 -.143E+01 0.305E-01 -.202E-01 -.495E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39624 12.36232 6.13767 -0.008322 -0.026327 0.036509 14.48129 7.07947 9.78618 -0.024219 0.047303 0.079794 6.69797 5.37230 5.15224 -0.044297 -0.014404 0.011856 1.93069 3.36379 11.51984 0.030302 -0.054412 -0.051685 4.36271 1.07360 5.30908 -0.012674 -0.011981 -0.029436 7.62412 2.86106 10.56827 0.033592 0.003935 0.042862 4.79461 -0.85223 11.79674 -0.047737 0.067537 -0.118633 10.10557 0.09495 6.68662 0.035329 -0.061533 -0.000775 0.00904 8.51028 3.79887 0.027959 -0.038244 0.044729 2.83648 5.44571 4.29614 0.012230 0.020809 -0.006618 1.15416 7.53437 3.47288 0.019021 0.012760 -0.023342 8.06083 7.86127 1.73773 -0.045335 0.036093 -0.015727 5.71485 1.66580 4.86070 -0.048637 0.009096 -0.007766 11.92740 12.37626 11.60945 0.047229 -0.073950 0.027345 1.79202 8.42319 0.27860 -0.037253 0.146751 0.008105 4.59257 8.72895 4.05436 -0.048708 0.024821 -0.026789 3.68740 7.35933 8.33549 0.011209 0.003114 0.024915 10.48018 8.93179 10.55996 -0.000030 -0.018292 -0.010303 14.28937 4.30053 5.38086 -0.014110 -0.026777 0.005683 13.12202 2.80744 8.60963 -0.057394 -0.023735 -0.063702 10.56204 5.00846 6.12758 -0.012173 0.020719 -0.005532 11.88606 3.18657 2.36595 -0.001792 -0.058648 -0.006612 -0.08162 11.01121 9.78410 -0.022100 0.022514 -0.062344 11.34083 5.20076 10.79974 0.065202 0.002427 -0.082190 12.35157 8.22393 6.92968 0.066807 -0.016232 0.046249 6.87728 9.81721 8.24473 0.098572 0.058591 0.094599 7.79067 6.74326 8.93340 -0.064352 -0.028196 0.011278 12.65515 -0.78763 3.06604 0.052206 0.010909 0.035041 8.03790 1.78495 3.07440 -0.010526 -0.034648 0.042488 ----------------------------------------------------------------------------------- total drift: 0.001001 -0.025830 -0.002951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1955577342 eV energy without entropy= -20.6260164585 energy(sigma->0) = -21.00571064 d Force =-0.9270264E-02[-0.567E-02,-0.129E-01] d Energy =-0.9172711E-02-0.976E-04 d Force = 0.5877186E+00[ 0.558E+00, 0.618E+00] d Ewald = 0.5876653E+00 0.533E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.814E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 132.9174 eigenvalue spectrum of G is892.5594306.4489123.1221123.1221 75.1964 75.1964 33.5010 23.7531 23.7531 20.6780 10.4573 10.4573 9.6808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3590907E-01 (-0.5684747E+00) number of electron 63.9999992 magnetization augmentation part -0.5469058 magnetization free energy = -0.211596472996E+02 energy without entropy= -0.205878924621E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.9472435E-01 (-0.3336997E-01) number of electron 63.9999992 magnetization augmentation part -0.7350382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0194 0.0194 free energy = -0.212543716467E+02 energy without entropy= -0.206484063936E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8975726E-01 (-0.2974405E-01) number of electron 63.9999992 magnetization augmentation part -0.5417069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0793 0.1415 0.0170 free energy = -0.211646143881E+02 energy without entropy= -0.206062480588E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 4) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2418867E-01 (-0.8922079E-02) number of electron 63.9999989 magnetization augmentation part -0.4854765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0854 0.2149 0.0248 0.0166 free energy = -0.211888030570E+02 energy without entropy= -0.206439171579E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1784120E-01 (-0.6822302E-02) number of electron 63.9999993 magnetization augmentation part -0.5394029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1112 0.3232 0.0844 0.0165 0.0206 free energy = -0.211709618603E+02 energy without entropy= -0.206036858752E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1192675E-01 (-0.4917611E-02) number of electron 63.9999992 magnetization augmentation part -0.6520173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1346 0.4921 0.1158 0.0286 0.0166 0.0198 free energy = -0.211828886065E+02 energy without entropy= -0.205937599625E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 7) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1067901E-01 (-0.3600266E-02) number of electron 63.9999992 magnetization augmentation part -0.5299870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1428 0.5827 0.1364 0.0743 0.0166 0.0198 0.0273 free energy = -0.211722095972E+02 energy without entropy= -0.206002653289E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 8) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.6239200E-02 (-0.3601932E-02) number of electron 63.9999991 magnetization augmentation part -0.5629599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1335 0.6142 0.1507 0.0872 0.0275 0.0166 0.0200 0.0185 free energy = -0.211784487975E+02 energy without entropy= -0.206016034617E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 9) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.9340599E-02 (-0.2428913E-02) number of electron 63.9999992 magnetization augmentation part -0.5493168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1445 0.5434 0.3138 0.1336 0.0831 0.0278 0.0199 0.0166 0.0178 free energy = -0.211691081988E+02 energy without entropy= -0.205977980546E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2536635E-02 (-0.3878164E-03) number of electron 63.9999992 magnetization augmentation part -0.5508293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1906 0.6448 0.6448 0.1483 0.1149 0.0810 0.0278 0.0199 0.0166 0.0178 free energy = -0.211716448342E+02 energy without entropy= -0.205988581403E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 11) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1335555E-03 (-0.2487435E-03) number of electron 63.9999991 magnetization augmentation part -0.5469308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2457 0.9394 0.9394 0.1839 0.1379 0.0940 0.0800 0.0278 0.0199 0.0166 0.0178 free energy = -0.211717783896E+02 energy without entropy= -0.206000252896E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 12) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1199790E-03 (-0.2189904E-03) number of electron 63.9999992 magnetization augmentation part -0.5503573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2830 1.1807 1.1807 0.2373 0.1556 0.1170 0.0810 0.0785 0.0278 0.0199 0.0166 0.0178 free energy = -0.211716584106E+02 energy without entropy= -0.205985715325E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 13) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) : 0.9540041E-04 (-0.1432879E-03) number of electron 63.9999992 magnetization augmentation part -0.5514049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3008 1.6354 1.0419 0.2860 0.1802 0.1291 0.1006 0.0811 0.0730 0.0278 0.0199 0.0166 0.0178 free energy = -0.211715630102E+02 energy without entropy= -0.205992847075E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.7559489E-04 (-0.6473864E-04) number of electron 63.9999992 magnetization augmentation part -0.5513242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3164 1.9124 0.9791 0.3888 0.2335 0.1418 0.1287 0.0933 0.0814 0.0719 0.0278 0.0199 0.0166 0.0178 free energy = -0.211714874153E+02 energy without entropy= -0.205985294334E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3851572E-04 (-0.3065117E-04) number of electron 63.9999992 magnetization augmentation part -0.5524702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3103 1.9785 0.9622 0.4290 0.2485 0.1441 0.1441 0.1128 0.0904 0.0813 0.0716 0.0278 0.0199 0.0166 0.0178 free energy = -0.211715259311E+02 energy without entropy= -0.205974961029E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 16) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) : 0.3430468E-05 (-0.2310139E-04) number of electron 63.9999992 magnetization augmentation part -0.5512748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3114 2.0353 0.9423 0.4438 0.3407 0.2069 0.1595 0.1237 0.0278 0.0199 0.0166 0.0178 0.0994 0.0832 0.0832 0.0712 free energy = -0.211715225006E+02 energy without entropy= -0.205989551315E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 17) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.1810844E-05 (-0.2286671E-04) number of electron 63.9999992 magnetization augmentation part -0.5523842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3262 2.1260 0.7906 0.7906 0.4645 0.2337 0.1581 0.1344 0.1194 0.0278 0.0199 0.0166 0.0178 0.0936 0.0809 0.0715 0.0732 free energy = -0.211715243114E+02 energy without entropy= -0.205980606594E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 18) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) : 0.1851217E-04 (-0.6808188E-05) number of electron 63.9999992 magnetization augmentation part -0.5516293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3365 2.2006 0.9117 0.9117 0.4519 0.2230 0.2230 0.1506 0.1341 0.0278 0.0199 0.0166 0.0178 0.1126 0.0934 0.0804 0.0708 0.0747 free energy = -0.211715057993E+02 energy without entropy= -0.205983632196E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 19) --------------------------------------- eigenvalue-minimisations : 289 total energy-change (2. order) : 0.5572001E-06 (-0.2938506E-05) number of electron 63.9999992 magnetization augmentation part -0.5516293 magnetization free energy = -0.211715052421E+02 energy without entropy= -0.205982620806E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8073 2 -74.0117 3 -73.9858 4 -96.2020 5 -95.6857 6 -96.1145 7 -96.1044 8 -96.3381 9 -95.7161 10 -78.8820 11 -40.8190 12 -40.5222 13 -41.0704 14 -40.5955 15 -40.2514 16 -40.4650 17 -40.5936 18 -40.7085 19 -40.7419 20 -40.6011 21 -40.6807 22 -40.6190 23 -40.6580 24 -40.6654 25 -40.5033 26 -40.2691 27 -40.6456 28 -40.3690 29 -40.1343 E-fermi : -4.7868 XC(G=0): -3.4206 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6347 2.00000 2 -16.2722 2.00000 3 -16.2645 2.00000 4 -16.2186 2.00000 5 -12.5810 2.00000 6 -12.4156 2.00000 7 -11.7271 2.00000 8 -11.7210 2.00000 9 -11.6588 2.00000 10 -11.5983 2.00000 11 -7.2401 2.00000 12 -7.0528 2.00000 13 -5.2980 2.00180 14 -5.2361 2.00665 15 -5.2009 2.01263 16 -5.0914 2.05324 17 -5.0802 2.05816 18 -5.0503 2.06857 19 -5.0348 2.07085 20 -5.0125 2.06767 21 -4.9512 1.99096 22 -4.9396 1.96051 23 -4.9242 1.91061 24 -4.8869 1.74083 25 -4.8851 1.73114 26 -4.8688 1.63345 27 -4.8596 1.57334 28 -4.8472 1.48676 29 -4.8177 1.25814 30 -4.8116 1.20855 31 -4.8058 1.16055 32 -4.7993 1.10590 33 -4.7808 0.94961 34 -4.7646 0.81356 35 -4.7611 0.78479 36 -4.7489 0.68566 37 -4.7242 0.49826 38 -4.7070 0.38098 39 -4.6949 0.30589 40 -4.6873 0.26258 41 -4.6694 0.17171 42 -4.6607 0.13373 43 -4.6497 0.09077 44 -4.6314 0.03232 45 -4.6182 -0.00046 46 -4.6026 -0.02969 47 -4.5801 -0.05649 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6345 2.00000 2 -16.2722 2.00000 3 -16.2645 2.00000 4 -16.2186 2.00000 5 -12.5810 2.00000 6 -12.4155 2.00000 7 -11.7271 2.00000 8 -11.7209 2.00000 9 -11.6588 2.00000 10 -11.5983 2.00000 11 -7.2400 2.00000 12 -7.0527 2.00000 13 -5.3188 2.00110 14 -5.2519 2.00487 15 -5.1428 2.03041 16 -5.1358 2.03325 17 -5.0894 2.05410 18 -5.0451 2.06966 19 -5.0325 2.07091 20 -4.9728 2.03260 21 -4.9477 1.98253 22 -4.9311 1.93444 23 -4.9219 1.90216 24 -4.9054 1.83365 25 -4.8743 1.66760 26 -4.8686 1.63222 27 -4.8489 1.49837 28 -4.8365 1.40676 29 -4.8268 1.33156 30 -4.8071 1.17139 31 -4.8059 1.16069 32 -4.7901 1.02812 33 -4.7759 0.90814 34 -4.7578 0.75783 35 -4.7550 0.73473 36 -4.7408 0.62190 37 -4.7375 0.59673 38 -4.7262 0.51260 39 -4.7124 0.41601 40 -4.7010 0.34285 41 -4.6729 0.18850 42 -4.6671 0.16163 43 -4.6319 0.03355 44 -4.6214 0.00685 45 -4.6166 -0.00385 46 -4.6022 -0.03036 47 -4.5861 -0.05098 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6345 2.00000 2 -16.2722 2.00000 3 -16.2645 2.00000 4 -16.2186 2.00000 5 -12.5810 2.00000 6 -12.4155 2.00000 7 -11.7271 2.00000 8 -11.7210 2.00000 9 -11.6588 2.00000 10 -11.5982 2.00000 11 -7.2401 2.00000 12 -7.0527 2.00000 13 -5.2947 2.00193 14 -5.2245 2.00830 15 -5.1750 2.01924 16 -5.1621 2.02333 17 -5.0848 2.05616 18 -5.0594 2.06608 19 -5.0335 2.07089 20 -4.9819 2.04479 21 -4.9589 2.00800 22 -4.9369 1.95258 23 -4.9046 1.83019 24 -4.8875 1.74428 25 -4.8843 1.72628 26 -4.8663 1.61785 27 -4.8593 1.57106 28 -4.8353 1.39754 29 -4.8266 1.32977 30 -4.8138 1.22637 31 -4.7997 1.10938 32 -4.7877 1.00826 33 -4.7773 0.92016 34 -4.7638 0.80690 35 -4.7511 0.70353 36 -4.7319 0.55436 37 -4.7276 0.52262 38 -4.7222 0.48372 39 -4.7134 0.42264 40 -4.6844 0.24675 41 -4.6765 0.20590 42 -4.6635 0.14567 43 -4.6361 0.04572 44 -4.6271 0.02075 45 -4.6214 0.00671 46 -4.6202 0.00410 47 -4.5699 -0.06362 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6344 2.00000 2 -16.2722 2.00000 3 -16.2644 2.00000 4 -16.2186 2.00000 5 -12.5810 2.00000 6 -12.4155 2.00000 7 -11.7271 2.00000 8 -11.7209 2.00000 9 -11.6588 2.00000 10 -11.5983 2.00000 11 -7.2400 2.00000 12 -7.0527 2.00000 13 -5.3058 2.00150 14 -5.2523 2.00483 15 -5.1860 2.01619 16 -5.1317 2.03495 17 -5.0652 2.06411 18 -5.0497 2.06872 19 -5.0267 2.07071 20 -4.9877 2.05117 21 -4.9581 2.00634 22 -4.9296 1.92925 23 -4.9073 1.84238 24 -4.8852 1.73135 25 -4.8687 1.63324 26 -4.8609 1.58213 27 -4.8492 1.50052 28 -4.8310 1.36471 29 -4.8219 1.29230 30 -4.8095 1.19098 31 -4.8046 1.15019 32 -4.7828 0.96631 33 -4.7822 0.96112 34 -4.7690 0.85062 35 -4.7637 0.80623 36 -4.7432 0.64049 37 -4.7357 0.58281 38 -4.7204 0.47144 39 -4.7128 0.41921 40 -4.7055 0.37108 41 -4.6812 0.22992 42 -4.6592 0.12727 43 -4.6483 0.08556 44 -4.6346 0.04133 45 -4.6275 0.02171 46 -4.5856 -0.05146 47 -4.5702 -0.06344 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.016 0.027 0.014 -0.001 -0.001 -0.000 -0.009 0.005 0.027 1.000 -0.008 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.16909 -183.08966 -343.22113 -37.64328 -13.00363 1.32566 Hartree 325.79981 394.78527 261.07566 -26.99437 -12.19112 10.60260 E(xc) -193.33133 -193.24014 -193.37476 0.01561 -0.06993 -0.02664 Local -718.50800 -845.04110 -539.62670 68.57920 25.76168 -3.56537 n-local 173.44461 168.03486 163.73945 -1.63932 0.07716 -3.87165 augment -34.81972 -33.60893 -32.38333 0.35393 0.02855 1.01528 Kinetic 668.01767 668.68606 664.41108 -3.02333 0.76616 -4.90578 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.0967635 -18.0043485 -13.9104457 -0.3515576 1.3688766 0.5740949 in kB -11.9397545 -13.3547032 -10.3180559 -0.2607674 1.0153625 0.4258341 external PRESSURE = -11.8708379 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.113E+02 -.109E+01 -.407E+01 -.115E+02 0.133E+01 0.412E+01 0.129E+00 -.264E+00 -.239E-01 -.541E-03 -.266E-02 0.197E-02 0.996E+01 -.983E+00 -.423E+01 -.101E+02 0.107E+01 0.402E+01 0.802E-01 -.454E-01 0.278E+00 -.823E-02 0.641E-02 0.301E-02 -.289E+02 -.830E+01 -.694E+00 0.288E+02 0.862E+01 0.553E+00 0.467E-01 -.333E+00 0.153E+00 0.931E-03 -.165E-02 0.196E-02 0.123E+01 0.496E+01 0.165E+01 -.145E+01 -.473E+01 -.140E+01 0.242E+00 -.277E+00 -.299E+00 0.138E-02 -.120E-02 -.277E-02 0.493E+01 0.166E+02 -.625E+01 -.769E+01 -.183E+02 0.791E+01 0.275E+01 0.173E+01 -.168E+01 0.413E-02 -.382E-02 0.195E-02 -.683E+01 -.192E+01 -.479E+01 0.695E+01 0.186E+01 0.461E+01 -.554E-01 0.832E-01 0.210E+00 -.354E-02 -.453E-02 0.144E-02 -.707E+01 0.395E+01 0.157E+01 0.733E+01 -.426E+01 -.128E+01 -.349E+00 0.357E+00 -.377E+00 0.762E-02 -.833E-03 -.189E-03 0.186E+01 0.346E+01 0.613E+00 -.183E+01 -.332E+01 -.637E+00 -.147E-01 -.200E+00 0.275E-01 -.223E-02 -.110E-02 0.597E-02 0.306E+02 -.162E+02 0.422E+01 -.332E+02 0.179E+02 -.320E+01 0.266E+01 -.175E+01 -.973E+00 -.370E-02 0.580E-02 -.800E-02 0.207E+01 0.700E+01 0.394E+01 -.173E+01 -.673E+01 -.369E+01 -.344E+00 -.248E+00 -.262E+00 -.584E-02 -.423E-02 -.974E-03 -.781E+01 0.639E+01 0.707E+01 0.101E+02 -.834E+01 -.762E+01 -.226E+01 0.196E+01 0.543E+00 -.474E-03 0.133E-02 -.271E-02 -.295E+01 -.111E+01 0.158E+01 0.292E+01 0.112E+01 -.157E+01 -.168E-01 0.242E-01 -.188E-01 0.799E-03 0.257E-02 -.414E-02 -.190E+02 -.351E+01 0.599E+01 0.215E+02 0.466E+01 -.689E+01 -.254E+01 -.114E+01 0.886E+00 0.109E-02 -.219E-02 -.445E-03 0.155E+01 0.157E+00 -.129E+01 -.148E+01 -.236E+00 0.133E+01 -.176E-01 0.697E-02 -.174E-01 -.102E-02 -.303E-02 -.160E-03 -.155E+01 -.150E+01 0.144E+01 0.151E+01 0.162E+01 -.147E+01 0.115E-01 0.463E-01 0.581E-01 -.118E-02 0.108E-02 -.215E-02 -.472E+01 -.436E+01 0.116E+01 0.470E+01 0.429E+01 -.117E+01 -.243E-01 0.106E+00 -.224E-01 0.524E-03 0.180E-02 -.151E-02 -.235E+01 -.136E+01 -.305E+01 0.235E+01 0.135E+01 0.304E+01 0.113E-02 0.234E-02 0.384E-01 0.805E-03 0.107E-02 0.237E-02 0.193E+01 -.616E+00 -.211E+01 -.191E+01 0.573E+00 0.210E+01 -.189E-01 0.271E-01 -.586E-02 -.532E-03 0.218E-03 0.115E-02 0.589E+01 0.577E+00 0.238E+00 -.588E+01 -.623E+00 -.217E+00 -.151E-01 0.202E-01 -.200E-01 -.431E-03 -.930E-03 0.927E-03 0.267E+01 -.577E-01 -.198E+01 -.271E+01 0.623E-01 0.192E+01 -.177E-01 -.271E-01 0.506E-02 -.563E-03 -.636E-03 0.726E-03 -.106E+01 -.632E+00 0.565E+00 0.105E+01 0.675E+00 -.578E+00 -.621E-02 -.295E-01 0.259E-02 0.898E-03 0.201E-03 0.177E-02 0.159E+01 -.336E+00 0.115E+01 -.160E+01 0.281E+00 -.115E+01 0.760E-02 -.403E-03 -.620E-02 -.501E-03 -.122E-02 -.152E-02 0.138E+01 -.141E+01 -.312E+01 -.143E+01 0.139E+01 0.304E+01 0.300E-01 0.381E-01 0.122E-01 -.122E-02 -.161E-02 0.114E-02 0.281E+01 0.515E+00 -.232E+01 -.273E+01 -.492E+00 0.224E+01 -.267E-01 -.352E-01 0.458E-02 0.342E-03 0.351E-02 -.434E-03 0.484E+01 0.103E+00 0.948E+00 -.477E+01 -.153E+00 -.859E+00 0.102E-01 0.360E-01 -.457E-01 0.344E-04 0.405E-03 0.372E-02 -.134E+01 0.626E+00 -.863E+00 0.144E+01 -.662E+00 0.926E+00 0.114E-01 0.877E-01 0.129E-01 0.200E-03 0.107E-03 0.442E-02 -.167E+01 -.159E+01 -.258E+01 0.163E+01 0.162E+01 0.255E+01 -.207E-01 -.478E-01 0.331E-01 0.493E-03 0.228E-02 0.380E-02 0.464E+01 -.923E+00 0.350E+01 -.461E+01 0.974E+00 -.349E+01 0.223E-01 -.358E-01 0.295E-01 -.330E-03 -.579E-03 -.246E-02 -.428E+01 0.156E+01 0.318E+01 0.430E+01 -.155E+01 -.314E+01 -.348E-01 -.393E-01 0.817E-02 -.919E-03 -.253E-02 -.198E-02 ----------------------------------------------------------------------------------------------- -.225E+00 -.718E-01 0.145E+01 0.355E-14 -.733E-14 0.799E-14 0.237E+00 0.573E-01 -.145E+01 -.120E-01 -.596E-02 0.688E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39560 12.35911 6.13281 -0.006054 -0.027828 0.029765 14.48938 7.06865 9.76490 -0.018947 0.047122 0.073033 6.71137 5.37798 5.15131 -0.025216 -0.015354 0.014651 1.92313 3.37103 11.51433 0.016718 -0.046265 -0.050220 4.36369 1.06987 5.32338 -0.011050 -0.015830 -0.023729 7.62186 2.85888 10.54967 0.053827 0.016463 0.029160 4.78043 -0.86110 11.83047 -0.075007 0.048252 -0.088041 10.09826 0.11167 6.70038 0.019252 -0.060384 0.009854 0.00772 8.51778 3.77942 0.032728 -0.038121 0.031272 2.82356 5.44142 4.29977 -0.005646 0.015621 -0.008140 1.15263 7.53324 3.48216 0.028472 0.003811 -0.016934 8.06660 7.85349 1.74541 -0.046533 0.034586 -0.013614 5.71028 1.66177 4.85812 -0.052227 0.007767 -0.016246 11.92076 12.38734 11.59179 0.043985 -0.075092 0.019361 1.80255 8.40914 0.28665 -0.026295 0.163499 0.025033 4.60185 8.72993 4.05906 -0.045168 0.033643 -0.032004 3.68583 7.35146 8.33427 0.007807 0.000905 0.024416 10.47574 8.93745 10.55968 -0.001650 -0.014728 -0.011529 14.29416 4.30310 5.38013 -0.007414 -0.026016 0.001575 13.14065 2.81095 8.62566 -0.050846 -0.022485 -0.055615 10.56040 4.99742 6.12408 -0.021109 0.015136 -0.009665 11.88526 3.19408 2.37373 -0.002824 -0.056711 -0.003544 -0.07631 11.00125 9.78610 -0.021678 0.019947 -0.062746 11.32853 5.19371 10.81077 0.050303 -0.007923 -0.080321 12.34618 8.23860 6.92278 0.070276 -0.013285 0.046774 6.87731 9.81353 8.22204 0.114151 0.052660 0.079943 7.79545 6.75083 8.92910 -0.065391 -0.020457 0.006379 12.64835 -0.78477 3.06477 0.052279 0.015803 0.033687 8.04816 1.79107 3.07421 -0.006745 -0.034735 0.047444 ----------------------------------------------------------------------------------- total drift: 0.000058 -0.020395 0.009510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1715052421 eV energy without entropy= -20.5982620806 energy(sigma->0) = -20.98042419 d Force =-0.2421937E-01[-0.218E-01,-0.267E-01] d Energy =-0.2405249E-01-0.167E-03 d Force = 0.3189467E+00[ 0.310E+00, 0.328E+00] d Ewald = 0.3189697E+00-0.230E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.771E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 149.7927 eigenvalue spectrum of G is963.0822459.0359108.9279108.9279 93.5723 77.2972 34.5391 26.5365 26.5365 12.4718 12.4718 15.2519 8.6543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5615371E-01 (-0.7690015E+00) number of electron 63.9999975 magnetization augmentation part -0.5545875 magnetization free energy = -0.211153520902E+02 energy without entropy= -0.205397876982E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.1165846E+00 (-0.4264749E-01) number of electron 63.9999968 magnetization augmentation part -0.4467985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0255 0.0255 free energy = -0.212319367188E+02 energy without entropy= -0.207360263128E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1011693E+00 (-0.3069220E-01) number of electron 63.9999975 magnetization augmentation part -0.5056326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0578 0.0961 0.0196 free energy = -0.211307673860E+02 energy without entropy= -0.205762100648E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.1339916E-01 (-0.1055904E-01) number of electron 63.9999978 magnetization augmentation part -0.6773596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0823 0.2002 0.0283 0.0184 free energy = -0.211441665437E+02 energy without entropy= -0.205513557424E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1286706E-01 (-0.7412847E-02) number of electron 63.9999974 magnetization augmentation part -0.5536827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0937 0.2832 0.0482 0.0185 0.0248 free energy = -0.211312994855E+02 energy without entropy= -0.205584999077E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 6) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.9375327E-02 (-0.5671824E-02) number of electron 63.9999977 magnetization augmentation part -0.4753741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1277 0.4832 0.0893 0.0291 0.0177 0.0194 free energy = -0.211406748127E+02 energy without entropy= -0.205936780214E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1039612E-01 (-0.3919181E-02) number of electron 63.9999974 magnetization augmentation part -0.5802441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1284 0.5452 0.1053 0.0551 0.0279 0.0191 0.0177 free energy = -0.211302786914E+02 energy without entropy= -0.205428457190E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 8) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.9123519E-02 (-0.4470737E-02) number of electron 63.9999975 magnetization augmentation part -0.5395279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1330 0.6199 0.1496 0.0766 0.0286 0.0198 0.0190 0.0174 free energy = -0.211394022106E+02 energy without entropy= -0.205853358543E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 9) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1312223E-01 (-0.2745291E-02) number of electron 63.9999975 magnetization augmentation part -0.5521988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1445 0.5357 0.3345 0.1255 0.0753 0.0285 0.0199 0.0188 0.0174 free energy = -0.211262799808E+02 energy without entropy= -0.205515394492E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3345828E-02 (-0.6869943E-03) number of electron 63.9999975 magnetization augmentation part -0.5491773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1832 0.6301 0.6301 0.1334 0.0975 0.0734 0.0286 0.0199 0.0188 0.0174 free energy = -0.211296258084E+02 energy without entropy= -0.205578167160E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.5452584E-04 (-0.4040152E-03) number of electron 63.9999975 magnetization augmentation part -0.5505260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2514 0.9779 0.9779 0.1837 0.1356 0.0819 0.0721 0.0286 0.0174 0.0199 0.0188 free energy = -0.211295712826E+02 energy without entropy= -0.205544503207E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1152486E-03 (-0.2771864E-03) number of electron 63.9999975 magnetization augmentation part -0.5483218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2987 1.4058 1.1418 0.2292 0.1497 0.1225 0.0801 0.0718 0.0286 0.0174 0.0199 0.0188 free energy = -0.211294560339E+02 energy without entropy= -0.205552647106E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.9378224E-04 (-0.1531824E-03) number of electron 63.9999975 magnetization augmentation part -0.5485178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3077 1.7673 1.0253 0.2534 0.1820 0.1259 0.1031 0.0791 0.0716 0.0286 0.0174 0.0199 0.0188 free energy = -0.211293622517E+02 energy without entropy= -0.205570978165E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4241143E-04 (-0.7652410E-04) number of electron 63.9999975 magnetization augmentation part -0.5518082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3168 1.9766 0.9811 0.3398 0.2419 0.1356 0.1211 0.0883 0.0779 0.0715 0.0286 0.0174 0.0199 0.0188 free energy = -0.211293198403E+02 energy without entropy= -0.205542026241E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4557729E-04 (-0.5566964E-04) number of electron 63.9999975 magnetization augmentation part -0.5509533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3212 2.0850 0.9559 0.4897 0.2612 0.1402 0.1402 0.1115 0.0286 0.0174 0.0199 0.0188 0.0827 0.0713 0.0753 free energy = -0.211293654176E+02 energy without entropy= -0.205554838501E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1903799E-04 (-0.3804627E-04) number of electron 63.9999975 magnetization augmentation part -0.5540431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3328 2.2222 0.8805 0.6856 0.3238 0.1939 0.1523 0.1242 0.0286 0.0174 0.0199 0.0188 0.0958 0.0827 0.0712 0.0748 free energy = -0.211293463796E+02 energy without entropy= -0.205542378165E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1170282E-04 (-0.2148843E-04) number of electron 63.9999975 magnetization augmentation part -0.5528610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3487 2.3540 0.8747 0.8747 0.4163 0.2280 0.1631 0.1372 0.1259 0.0286 0.0174 0.0199 0.0188 0.0933 0.0821 0.0711 0.0744 free energy = -0.211293346767E+02 energy without entropy= -0.205548777383E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 18) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) : 0.1380278E-04 (-0.6977480E-05) number of electron 63.9999975 magnetization augmentation part -0.5523048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3474 2.3994 0.9112 0.9112 0.4348 0.2314 0.2065 0.1498 0.1379 0.0286 0.0174 0.0188 0.0199 0.1185 0.0930 0.0817 0.0711 0.0741 free energy = -0.211293208740E+02 energy without entropy= -0.205548445184E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1010102E-05 (-0.3446815E-05) number of electron 63.9999975 magnetization augmentation part -0.5523048 magnetization free energy = -0.211293218841E+02 energy without entropy= -0.205548420514E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8084 2 -74.0101 3 -73.9857 4 -96.2029 5 -95.6836 6 -96.1108 7 -96.1058 8 -96.3385 9 -95.7257 10 -78.8810 11 -40.8238 12 -40.5239 13 -41.0682 14 -40.5956 15 -40.2480 16 -40.4666 17 -40.5996 18 -40.7072 19 -40.7392 20 -40.6035 21 -40.6816 22 -40.6195 23 -40.6562 24 -40.6647 25 -40.5035 26 -40.2712 27 -40.6434 28 -40.3665 29 -40.1392 E-fermi : -4.7870 XC(G=0): -3.4214 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6340 2.00000 2 -16.2721 2.00000 3 -16.2646 2.00000 4 -16.2191 2.00000 5 -12.5792 2.00000 6 -12.4230 2.00000 7 -11.7276 2.00000 8 -11.7219 2.00000 9 -11.6580 2.00000 10 -11.5987 2.00000 11 -7.2389 2.00000 12 -7.0597 2.00000 13 -5.2963 2.00188 14 -5.2326 2.00716 15 -5.1957 2.01387 16 -5.0905 2.05373 17 -5.0793 2.05869 18 -5.0486 2.06902 19 -5.0338 2.07089 20 -5.0126 2.06761 21 -4.9499 1.98714 22 -4.9392 1.95856 23 -4.9243 1.91014 24 -4.8874 1.74205 25 -4.8835 1.72029 26 -4.8693 1.63540 27 -4.8605 1.57774 28 -4.8490 1.49765 29 -4.8191 1.26774 30 -4.8123 1.21183 31 -4.8064 1.16300 32 -4.7996 1.10579 33 -4.7817 0.95514 34 -4.7648 0.81313 35 -4.7617 0.78781 36 -4.7489 0.68361 37 -4.7241 0.49557 38 -4.7077 0.38358 39 -4.6954 0.30733 40 -4.6881 0.26596 41 -4.6704 0.17558 42 -4.6601 0.12994 43 -4.6505 0.09256 44 -4.6309 0.03018 45 -4.6184 -0.00063 46 -4.6030 -0.02946 47 -4.5785 -0.05805 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6339 2.00000 2 -16.2721 2.00000 3 -16.2646 2.00000 4 -16.2191 2.00000 5 -12.5792 2.00000 6 -12.4230 2.00000 7 -11.7275 2.00000 8 -11.7219 2.00000 9 -11.6580 2.00000 10 -11.5988 2.00000 11 -7.2388 2.00000 12 -7.0597 2.00000 13 -5.3147 2.00122 14 -5.2491 2.00518 15 -5.1439 2.03006 16 -5.1328 2.03462 17 -5.0866 2.05549 18 -5.0448 2.06975 19 -5.0319 2.07092 20 -4.9726 2.03184 21 -4.9478 1.98207 22 -4.9315 1.93487 23 -4.9203 1.89527 24 -4.9051 1.83105 25 -4.8734 1.66071 26 -4.8692 1.63482 27 -4.8489 1.49659 28 -4.8357 1.39877 29 -4.8272 1.33276 30 -4.8073 1.17058 31 -4.8068 1.16635 32 -4.7902 1.02658 33 -4.7766 0.91179 34 -4.7589 0.76449 35 -4.7551 0.73338 36 -4.7421 0.62999 37 -4.7363 0.58575 38 -4.7260 0.50932 39 -4.7119 0.41122 40 -4.7007 0.33963 41 -4.6734 0.18943 42 -4.6671 0.16020 43 -4.6324 0.03420 44 -4.6233 0.01071 45 -4.6159 -0.00583 46 -4.6019 -0.03122 47 -4.5872 -0.05009 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6339 2.00000 2 -16.2721 2.00000 3 -16.2646 2.00000 4 -16.2191 2.00000 5 -12.5791 2.00000 6 -12.4230 2.00000 7 -11.7275 2.00000 8 -11.7219 2.00000 9 -11.6581 2.00000 10 -11.5987 2.00000 11 -7.2389 2.00000 12 -7.0597 2.00000 13 -5.2921 2.00207 14 -5.2206 2.00896 15 -5.1709 2.02057 16 -5.1616 2.02359 17 -5.0847 2.05636 18 -5.0583 2.06649 19 -5.0320 2.07092 20 -4.9818 2.04442 21 -4.9579 2.00529 22 -4.9358 1.94839 23 -4.9045 1.82841 24 -4.8878 1.74460 25 -4.8837 1.72143 26 -4.8665 1.61752 27 -4.8586 1.56450 28 -4.8355 1.39691 29 -4.8283 1.34124 30 -4.8147 1.23191 31 -4.8000 1.10968 32 -4.7888 1.01459 33 -4.7786 0.92850 34 -4.7641 0.80709 35 -4.7512 0.70239 36 -4.7317 0.55083 37 -4.7272 0.51796 38 -4.7231 0.48861 39 -4.7132 0.42009 40 -4.6853 0.25031 41 -4.6773 0.20892 42 -4.6654 0.15274 43 -4.6359 0.04437 44 -4.6289 0.02484 45 -4.6214 0.00623 46 -4.6204 0.00393 47 -4.5677 -0.06496 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6338 2.00000 2 -16.2721 2.00000 3 -16.2646 2.00000 4 -16.2191 2.00000 5 -12.5791 2.00000 6 -12.4230 2.00000 7 -11.7275 2.00000 8 -11.7219 2.00000 9 -11.6581 2.00000 10 -11.5988 2.00000 11 -7.2389 2.00000 12 -7.0596 2.00000 13 -5.3012 2.00168 14 -5.2502 2.00507 15 -5.1835 2.01692 16 -5.1326 2.03472 17 -5.0652 2.06420 18 -5.0492 2.06888 19 -5.0232 2.07028 20 -4.9884 2.05160 21 -4.9579 2.00525 22 -4.9294 1.92804 23 -4.9063 1.83663 24 -4.8831 1.71819 25 -4.8684 1.62955 26 -4.8616 1.58525 27 -4.8488 1.49647 28 -4.8314 1.36529 29 -4.8214 1.28647 30 -4.8099 1.19183 31 -4.8043 1.14526 32 -4.7835 0.96975 33 -4.7824 0.96070 34 -4.7690 0.84842 35 -4.7641 0.80768 36 -4.7425 0.63334 37 -4.7365 0.58677 38 -4.7198 0.46545 39 -4.7136 0.42265 40 -4.7063 0.37442 41 -4.6809 0.22730 42 -4.6597 0.12837 43 -4.6493 0.08837 44 -4.6345 0.04039 45 -4.6286 0.02391 46 -4.5863 -0.05100 47 -4.5719 -0.06263 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.472 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.321 -0.011 -0.009 0.017 0.001 0.002 -0.003 -0.321 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.015 0.028 0.014 -0.001 -0.001 -0.000 -0.009 0.005 0.028 1.000 -0.007 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.007 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.19909 -184.43757 -342.86588 -37.88097 -13.10302 1.18876 Hartree 325.86235 393.25474 261.08967 -27.05863 -12.23770 10.25190 E(xc) -193.33272 -193.23774 -193.37130 0.01595 -0.06944 -0.02488 Local -718.59626 -842.10073 -540.11240 68.90367 25.90151 -3.10314 n-local 173.45344 168.02747 163.80444 -1.66962 0.07700 -3.87451 augment -34.82286 -33.60854 -32.40375 0.36083 0.02976 1.01723 Kinetic 668.10624 668.57964 664.38198 -3.01949 0.78266 -4.91525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.0595956 -18.0534335 -14.0079518 -0.3482666 1.3807812 0.5400999 in kB -11.9121852 -13.3911120 -10.3903809 -0.2583263 1.0241927 0.4006185 external PRESSURE = -11.8978927 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.112E+02 -.102E+01 -.403E+01 -.113E+02 0.126E+01 0.407E+01 0.123E+00 -.272E+00 0.636E-02 0.501E-02 0.151E-02 -.152E-02 0.992E+01 -.105E+01 -.428E+01 -.100E+02 0.113E+01 0.407E+01 0.973E-01 -.418E-01 0.287E+00 -.553E-02 0.552E-02 -.410E-02 -.287E+02 -.836E+01 -.606E+00 0.286E+02 0.869E+01 0.474E+00 0.623E-01 -.337E+00 0.149E+00 -.105E-01 -.238E-02 -.155E-02 0.131E+01 0.506E+01 0.184E+01 -.154E+01 -.485E+01 -.162E+01 0.241E+00 -.240E+00 -.278E+00 0.448E-02 0.584E-03 0.931E-02 0.523E+01 0.165E+02 -.638E+01 -.800E+01 -.183E+02 0.802E+01 0.278E+01 0.169E+01 -.166E+01 -.266E-02 0.296E-02 -.348E-02 -.681E+01 -.193E+01 -.482E+01 0.693E+01 0.187E+01 0.464E+01 -.623E-01 0.781E-01 0.207E+00 -.102E-01 -.153E-02 -.261E-02 -.700E+01 0.396E+01 0.174E+01 0.724E+01 -.426E+01 -.150E+01 -.316E+00 0.350E+00 -.340E+00 0.213E-02 -.638E-02 0.795E-02 0.169E+01 0.353E+01 0.588E+00 -.166E+01 -.340E+01 -.619E+00 0.384E-02 -.188E+00 0.437E-01 -.318E-02 -.199E-02 0.150E-02 0.305E+02 -.164E+02 0.440E+01 -.331E+02 0.181E+02 -.340E+01 0.266E+01 -.180E+01 -.952E+00 0.816E-02 -.325E-02 -.539E-02 0.209E+01 0.686E+01 0.382E+01 -.175E+01 -.658E+01 -.355E+01 -.349E+00 -.266E+00 -.272E+00 -.288E-04 -.404E-02 -.650E-02 -.775E+01 0.650E+01 0.689E+01 0.100E+02 -.846E+01 -.743E+01 -.225E+01 0.197E+01 0.521E+00 0.358E-02 -.388E-02 -.333E-03 -.296E+01 -.111E+01 0.159E+01 0.293E+01 0.112E+01 -.158E+01 -.174E-01 0.248E-01 -.191E-01 -.616E-03 0.263E-02 -.301E-02 -.190E+02 -.344E+01 0.596E+01 0.215E+02 0.457E+01 -.686E+01 -.254E+01 -.113E+01 0.886E+00 -.118E-02 -.105E-02 -.349E-03 0.148E+01 0.191E+00 -.135E+01 -.142E+01 -.269E+00 0.138E+01 -.186E-01 0.627E-02 -.180E-01 0.749E-03 -.398E-02 0.389E-03 -.156E+01 -.151E+01 0.146E+01 0.152E+01 0.162E+01 -.149E+01 0.104E-01 0.455E-01 0.575E-01 0.129E-03 0.138E-02 0.131E-02 -.465E+01 -.434E+01 0.111E+01 0.463E+01 0.427E+01 -.112E+01 -.240E-01 0.106E+00 -.235E-01 -.219E-02 -.936E-03 -.169E-02 -.233E+01 -.136E+01 -.306E+01 0.234E+01 0.136E+01 0.304E+01 0.150E-02 0.322E-02 0.379E-01 0.103E-03 -.624E-03 -.151E-04 0.188E+01 -.602E+00 -.210E+01 -.186E+01 0.562E+00 0.209E+01 -.192E-01 0.275E-01 -.575E-02 -.824E-03 -.575E-03 0.226E-03 0.588E+01 0.615E+00 0.228E+00 -.587E+01 -.657E+00 -.209E+00 -.154E-01 0.206E-01 -.207E-01 0.316E-02 0.357E-03 -.128E-02 0.264E+01 -.629E-01 -.199E+01 -.268E+01 0.594E-01 0.194E+01 -.179E-01 -.273E-01 0.539E-02 0.977E-03 0.521E-03 -.123E-02 -.109E+01 -.635E+00 0.548E+00 0.107E+01 0.679E+00 -.562E+00 -.593E-02 -.297E-01 0.251E-02 0.101E-02 0.567E-03 0.704E-03 0.155E+01 -.302E+00 0.113E+01 -.157E+01 0.249E+00 -.114E+01 0.794E-02 -.389E-03 -.645E-02 0.163E-02 0.758E-04 0.998E-03 0.134E+01 -.134E+01 -.319E+01 -.139E+01 0.133E+01 0.310E+01 0.303E-01 0.381E-01 0.117E-01 0.410E-03 -.198E-02 0.135E-02 0.273E+01 0.463E+00 -.231E+01 -.266E+01 -.445E+00 0.223E+01 -.268E-01 -.349E-01 0.470E-02 0.848E-03 0.480E-02 -.497E-03 0.477E+01 0.875E-01 0.942E+00 -.471E+01 -.134E+00 -.852E+00 0.907E-02 0.370E-01 -.448E-01 0.689E-03 -.362E-03 0.203E-02 -.135E+01 0.610E+00 -.893E+00 0.145E+01 -.646E+00 0.956E+00 0.108E-01 0.879E-01 0.138E-01 0.999E-03 -.733E-03 0.295E-02 -.166E+01 -.164E+01 -.257E+01 0.162E+01 0.165E+01 0.255E+01 -.212E-01 -.495E-01 0.332E-01 0.221E-03 0.347E-02 0.185E-02 0.457E+01 -.914E+00 0.347E+01 -.454E+01 0.966E+00 -.347E+01 0.224E-01 -.354E-01 0.292E-01 0.203E-02 -.657E-03 -.102E-02 -.431E+01 0.157E+01 0.320E+01 0.434E+01 -.156E+01 -.317E+01 -.356E-01 -.397E-01 0.773E-02 -.184E-02 -.234E-02 0.874E-03 ----------------------------------------------------------------------------------------------- -.324E+00 -.124E-01 0.135E+01 0.888E-14 -.577E-14 -.222E-14 0.331E+00 0.665E-02 -.134E+01 -.250E-02 -.123E-01 -.314E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39174 12.36267 6.14407 -0.008586 -0.030391 0.041112 14.49079 7.05787 9.74212 -0.010282 0.047805 0.076920 6.72837 5.37734 5.14214 -0.017212 -0.016188 0.014506 1.93074 3.37277 11.53882 0.012831 -0.034453 -0.048096 4.37525 1.07145 5.32819 -0.004854 -0.020298 -0.024396 7.59686 2.85255 10.53266 0.052068 0.014799 0.029140 4.80429 -0.87955 11.87108 -0.069187 0.048486 -0.085735 10.09371 0.13038 6.71088 0.028065 -0.057664 0.014052 0.00206 8.52216 3.76987 0.047738 -0.050833 0.032415 2.82780 5.43876 4.29744 -0.010342 0.011109 -0.011128 1.14396 7.53008 3.48323 0.021002 0.009709 -0.015927 8.08136 7.84486 1.74678 -0.048120 0.036324 -0.014868 5.72470 1.65720 4.86329 -0.051253 0.005654 -0.012646 11.90557 12.40544 11.57055 0.039979 -0.074495 0.011560 1.81886 8.36903 0.27614 -0.029848 0.160525 0.025920 4.61130 8.72794 4.06465 -0.044309 0.037474 -0.036953 3.68608 7.36091 8.32293 0.009806 0.005743 0.023076 10.47533 8.94620 10.56455 -0.002765 -0.011892 -0.011859 14.29784 4.31543 5.38193 -0.006209 -0.021207 -0.002829 13.14704 2.80498 8.64494 -0.053371 -0.029696 -0.050654 10.56883 4.99787 6.12230 -0.021897 0.015660 -0.011183 11.88125 3.21156 2.36683 -0.004955 -0.052519 -0.007311 -0.07090 11.00554 9.78499 -0.020275 0.024631 -0.074040 11.31568 5.18825 10.83245 0.046680 -0.011827 -0.075077 12.31538 8.25412 6.92362 0.064194 -0.009711 0.047268 6.84869 9.80187 8.19660 0.108840 0.052643 0.079203 7.81040 6.74003 8.93081 -0.065783 -0.032191 0.008671 12.62878 -0.78367 3.05695 0.049746 0.016084 0.033476 8.04762 1.80486 3.06614 -0.011698 -0.033280 0.045385 ----------------------------------------------------------------------------------- total drift: 0.004990 -0.018018 0.008802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1293218841 eV energy without entropy= -20.5548420514 energy(sigma->0) = -20.93782861 d Force =-0.4206033E-01[-0.411E-01,-0.431E-01] d Energy =-0.4218336E-01 0.123E-03 d Force = 0.1022618E+01[ 0.100E+01, 0.104E+01] d Ewald = 0.1022656E+01-0.382E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.762E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 160.0067 eigenvalue spectrum of G is963.8591621.8374142.1949142.1949131.8200 65.3208 35.9652 35.9652 27.0410 27.0410 11.7153 11.7153 14.7360 8.6882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1016397E-01 (-0.6668897E-01) number of electron 63.9999969 magnetization augmentation part -0.5528907 magnetization free energy = -0.211191569034E+02 energy without entropy= -0.205445963406E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2732181E-01 (-0.8283328E-02) number of electron 63.9999966 magnetization augmentation part -0.5152103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0198 0.0198 free energy = -0.211464787133E+02 energy without entropy= -0.206042747073E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 495 total energy-change (2. order) : 0.3017907E-01 (-0.7352718E-02) number of electron 63.9999969 magnetization augmentation part -0.5375880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0547 0.0906 0.0187 free energy = -0.211162996421E+02 energy without entropy= -0.205467299732E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 4) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.6180357E-02 (-0.1261272E-02) number of electron 63.9999971 magnetization augmentation part -0.5860461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0725 0.1762 0.0180 0.0233 free energy = -0.211224799987E+02 energy without entropy= -0.205429205465E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1975391E-02 (-0.1067660E-02) number of electron 63.9999969 magnetization augmentation part -0.5648874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0839 0.2496 0.0477 0.0178 0.0204 free energy = -0.211205046078E+02 energy without entropy= -0.205439490232E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 6) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1032444E-02 (-0.6634924E-03) number of electron 63.9999970 magnetization augmentation part -0.5157355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1253 0.4686 0.0942 0.0272 0.0193 0.0173 free energy = -0.211215370522E+02 energy without entropy= -0.205575508890E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 7) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.4241695E-03 (-0.6265838E-03) number of electron 63.9999969 magnetization augmentation part -0.5629544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1217 0.5344 0.1029 0.0333 0.0233 0.0174 0.0190 free energy = -0.211211128828E+02 energy without entropy= -0.205396044131E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 8) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) : 0.3816029E-03 (-0.5372722E-03) number of electron 63.9999970 magnetization augmentation part -0.5548312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1334 0.6314 0.1412 0.0782 0.0278 0.0198 0.0171 0.0182 free energy = -0.211207312799E+02 energy without entropy= -0.205480236887E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 9) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.4998471E-03 (-0.2431057E-03) number of electron 63.9999969 magnetization augmentation part -0.5517189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1448 0.5786 0.3058 0.1166 0.0749 0.0277 0.0198 0.0180 0.0171 free energy = -0.211202314328E+02 energy without entropy= -0.205464305146E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1861900E-03 (-0.7437757E-04) number of electron 63.9999969 magnetization augmentation part -0.5516623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1759 0.6004 0.6004 0.1270 0.1003 0.0727 0.0277 0.0198 0.0180 0.0171 free energy = -0.211204176227E+02 energy without entropy= -0.205471211881E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 11) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.6182781E-06 (-0.4112064E-04) number of electron 63.9999969 magnetization augmentation part -0.5518927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2177 0.8159 0.8159 0.1793 0.1237 0.0879 0.0719 0.0277 0.0198 0.0171 0.0180 free energy = -0.211204182410E+02 energy without entropy= -0.205462406558E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2314013E-04 (-0.2775253E-04) number of electron 63.9999969 magnetization augmentation part -0.5509909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2746 1.1293 1.1293 0.2703 0.1386 0.1169 0.0820 0.0717 0.0277 0.0198 0.0171 0.0180 free energy = -0.211203951009E+02 energy without entropy= -0.205466829925E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 13) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) : 0.3035187E-05 (-0.1339655E-04) number of electron 63.9999969 magnetization augmentation part -0.5509453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3003 1.5208 1.1237 0.3260 0.1674 0.1277 0.1035 0.0801 0.0713 0.0277 0.0198 0.0171 0.0180 free energy = -0.211203920657E+02 energy without entropy= -0.205469621489E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 14) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) : 0.7631098E-05 (-0.5670413E-05) number of electron 63.9999969 magnetization augmentation part -0.5509453 magnetization free energy = -0.211203844346E+02 energy without entropy= -0.205463128218E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8100 2 -74.0098 3 -73.9859 4 -96.2045 5 -95.6846 6 -96.1092 7 -96.1070 8 -96.3380 9 -95.7264 10 -78.8815 11 -40.8266 12 -40.5235 13 -41.0704 14 -40.5962 15 -40.2467 16 -40.4655 17 -40.6017 18 -40.7074 19 -40.7376 20 -40.6040 21 -40.6814 22 -40.6208 23 -40.6562 24 -40.6654 25 -40.5052 26 -40.2709 27 -40.6437 28 -40.3653 29 -40.1417 E-fermi : -4.7873 XC(G=0): -3.4216 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6343 2.00000 2 -16.2722 2.00000 3 -16.2647 2.00000 4 -16.2198 2.00000 5 -12.5798 2.00000 6 -12.4255 2.00000 7 -11.7274 2.00000 8 -11.7228 2.00000 9 -11.6579 2.00000 10 -11.5987 2.00000 11 -7.2399 2.00000 12 -7.0610 2.00000 13 -5.2961 2.00190 14 -5.2318 2.00730 15 -5.1940 2.01432 16 -5.0904 2.05392 17 -5.0793 2.05877 18 -5.0486 2.06908 19 -5.0339 2.07089 20 -5.0124 2.06745 21 -4.9498 1.98635 22 -4.9393 1.95818 23 -4.9246 1.91010 24 -4.8879 1.74373 25 -4.8833 1.71804 26 -4.8697 1.63580 27 -4.8608 1.57813 28 -4.8499 1.50209 29 -4.8199 1.27170 30 -4.8129 1.21481 31 -4.8068 1.16412 32 -4.7999 1.10629 33 -4.7820 0.95548 34 -4.7650 0.81258 35 -4.7620 0.78751 36 -4.7490 0.68257 37 -4.7242 0.49405 38 -4.7079 0.38324 39 -4.6960 0.30938 40 -4.6884 0.26614 41 -4.6709 0.17650 42 -4.6600 0.12864 43 -4.6508 0.09287 44 -4.6309 0.02948 45 -4.6185 -0.00085 46 -4.6028 -0.03014 47 -4.5779 -0.05866 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6342 2.00000 2 -16.2722 2.00000 3 -16.2647 2.00000 4 -16.2198 2.00000 5 -12.5798 2.00000 6 -12.4255 2.00000 7 -11.7274 2.00000 8 -11.7228 2.00000 9 -11.6579 2.00000 10 -11.5988 2.00000 11 -7.2399 2.00000 12 -7.0610 2.00000 13 -5.3137 2.00126 14 -5.2485 2.00527 15 -5.1446 2.02991 16 -5.1319 2.03512 17 -5.0863 2.05575 18 -5.0448 2.06980 19 -5.0320 2.07092 20 -4.9730 2.03209 21 -4.9481 1.98224 22 -4.9319 1.93533 23 -4.9202 1.89361 24 -4.9052 1.83059 25 -4.8734 1.65899 26 -4.8697 1.63608 27 -4.8490 1.49541 28 -4.8357 1.39673 29 -4.8276 1.33386 30 -4.8075 1.17018 31 -4.8072 1.16793 32 -4.7904 1.02614 33 -4.7770 0.91259 34 -4.7594 0.76635 35 -4.7551 0.73122 36 -4.7428 0.63392 37 -4.7361 0.58213 38 -4.7260 0.50756 39 -4.7119 0.40915 40 -4.7008 0.33829 41 -4.6735 0.18896 42 -4.6674 0.16036 43 -4.6328 0.03469 44 -4.6241 0.01199 45 -4.6155 -0.00723 46 -4.6020 -0.03137 47 -4.5876 -0.04992 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6342 2.00000 2 -16.2722 2.00000 3 -16.2647 2.00000 4 -16.2198 2.00000 5 -12.5798 2.00000 6 -12.4255 2.00000 7 -11.7274 2.00000 8 -11.7228 2.00000 9 -11.6580 2.00000 10 -11.5987 2.00000 11 -7.2399 2.00000 12 -7.0610 2.00000 13 -5.2917 2.00210 14 -5.2197 2.00914 15 -5.1698 2.02099 16 -5.1615 2.02370 17 -5.0848 2.05639 18 -5.0581 2.06662 19 -5.0316 2.07091 20 -4.9821 2.04441 21 -4.9581 2.00514 22 -4.9356 1.94699 23 -4.9050 1.82956 24 -4.8881 1.74456 25 -4.8837 1.72040 26 -4.8670 1.61856 27 -4.8587 1.56350 28 -4.8358 1.39741 29 -4.8289 1.34406 30 -4.8154 1.23501 31 -4.8003 1.10992 32 -4.7891 1.01514 33 -4.7792 0.93159 34 -4.7643 0.80656 35 -4.7513 0.70088 36 -4.7317 0.54906 37 -4.7271 0.51510 38 -4.7234 0.48852 39 -4.7134 0.41930 40 -4.6860 0.25262 41 -4.6779 0.21030 42 -4.6660 0.15405 43 -4.6359 0.04361 44 -4.6295 0.02570 45 -4.6214 0.00566 46 -4.6207 0.00402 47 -4.5675 -0.06518 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6341 2.00000 2 -16.2721 2.00000 3 -16.2647 2.00000 4 -16.2197 2.00000 5 -12.5798 2.00000 6 -12.4254 2.00000 7 -11.7274 2.00000 8 -11.7228 2.00000 9 -11.6580 2.00000 10 -11.5988 2.00000 11 -7.2399 2.00000 12 -7.0609 2.00000 13 -5.3000 2.00173 14 -5.2500 2.00511 15 -5.1829 2.01716 16 -5.1329 2.03468 17 -5.0651 2.06432 18 -5.0492 2.06895 19 -5.0225 2.07014 20 -4.9890 2.05202 21 -4.9582 2.00552 22 -4.9297 1.92806 23 -4.9062 1.83503 24 -4.8828 1.71472 25 -4.8688 1.63018 26 -4.8623 1.58772 27 -4.8489 1.49485 28 -4.8320 1.36830 29 -4.8215 1.28491 30 -4.8100 1.19116 31 -4.8044 1.14380 32 -4.7838 0.97064 33 -4.7824 0.95857 34 -4.7691 0.84673 35 -4.7643 0.80717 36 -4.7424 0.63068 37 -4.7366 0.58596 38 -4.7199 0.46371 39 -4.7139 0.42297 40 -4.7066 0.37513 41 -4.6810 0.22639 42 -4.6600 0.12843 43 -4.6499 0.08941 44 -4.6349 0.04061 45 -4.6291 0.02460 46 -4.5866 -0.05093 47 -4.5725 -0.06239 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.183 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.183 -0.001 0.006 -13.472 -0.001 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.001 -13.466 total augmentation occupancy for first ion, spin component: 1 2.695 -0.321 -0.011 -0.009 0.017 0.001 0.002 -0.003 -0.321 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.017 0.028 0.014 -0.001 -0.001 -0.000 -0.009 0.005 0.028 1.001 -0.008 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.008 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.19984 -184.86031 -342.69920 -38.00540 -13.10946 1.09381 Hartree 325.85657 393.00315 261.44534 -27.13144 -12.24939 10.13459 E(xc) -193.33343 -193.23683 -193.37015 0.01605 -0.06944 -0.02488 Local -718.55624 -841.38596 -540.63315 69.06980 25.92390 -2.87928 n-local 173.45216 168.01368 163.80028 -1.67059 0.07415 -3.86773 augment -34.81654 -33.59912 -32.39778 0.36016 0.02922 1.01704 Kinetic 668.20346 668.64271 664.44304 -2.99396 0.77943 -4.92900 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.9245624 -17.9533841 -13.9423162 -0.3553827 1.3784069 0.5445569 in kB -11.8120245 -13.3169005 -10.3416958 -0.2636047 1.0224316 0.4039244 external PRESSURE = -11.8235403 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.111E+02 -.987E+00 -.400E+01 -.113E+02 0.124E+01 0.405E+01 0.117E+00 -.276E+00 0.190E-01 -.462E-02 -.849E-02 -.167E-01 0.991E+01 -.110E+01 -.429E+01 -.100E+02 0.117E+01 0.408E+01 0.100E+00 -.436E-01 0.295E+00 -.117E-01 0.195E-01 -.307E-03 -.286E+02 -.841E+01 -.586E+00 0.285E+02 0.872E+01 0.452E+00 0.664E-01 -.339E+00 0.150E+00 0.456E-02 0.924E-02 0.917E-04 0.134E+01 0.509E+01 0.192E+01 -.157E+01 -.490E+01 -.169E+01 0.236E+00 -.227E+00 -.282E+00 0.125E-02 0.497E-02 0.139E-02 0.531E+01 0.166E+02 -.639E+01 -.812E+01 -.183E+02 0.801E+01 0.279E+01 0.168E+01 -.165E+01 0.112E-01 -.377E-02 -.280E-04 -.683E+01 -.194E+01 -.481E+01 0.694E+01 0.188E+01 0.463E+01 -.589E-01 0.769E-01 0.218E+00 0.608E-02 -.134E-02 -.673E-02 -.696E+01 0.398E+01 0.181E+01 0.720E+01 -.427E+01 -.155E+01 -.313E+00 0.359E+00 -.346E+00 0.107E-01 -.149E-01 0.261E-02 0.167E+01 0.356E+01 0.588E+00 -.164E+01 -.343E+01 -.619E+00 0.165E-01 -.197E+00 0.449E-01 -.751E-02 -.372E-02 0.787E-04 0.305E+02 -.165E+02 0.440E+01 -.331E+02 0.182E+02 -.343E+01 0.265E+01 -.181E+01 -.933E+00 -.543E-02 0.138E-02 -.193E-02 0.206E+01 0.682E+01 0.374E+01 -.172E+01 -.655E+01 -.348E+01 -.355E+00 -.272E+00 -.277E+00 0.221E-02 0.155E-01 0.105E-01 -.772E+01 0.651E+01 0.687E+01 0.100E+02 -.849E+01 -.741E+01 -.225E+01 0.198E+01 0.519E+00 -.172E-02 0.393E-02 0.969E-03 -.296E+01 -.111E+01 0.159E+01 0.293E+01 0.112E+01 -.158E+01 -.175E-01 0.250E-01 -.192E-01 0.530E-03 0.209E-02 -.294E-03 -.190E+02 -.342E+01 0.592E+01 0.215E+02 0.455E+01 -.682E+01 -.254E+01 -.113E+01 0.883E+00 -.653E-03 -.151E-02 0.108E-02 0.146E+01 0.205E+00 -.137E+01 -.140E+01 -.281E+00 0.140E+01 -.189E-01 0.610E-02 -.183E-01 -.162E-02 -.509E-02 -.370E-03 -.156E+01 -.152E+01 0.148E+01 0.152E+01 0.163E+01 -.151E+01 0.100E-01 0.449E-01 0.574E-01 -.166E-02 0.233E-02 0.164E-02 -.464E+01 -.432E+01 0.109E+01 0.462E+01 0.426E+01 -.111E+01 -.240E-01 0.106E+00 -.239E-01 0.212E-02 -.392E-03 -.728E-03 -.232E+01 -.137E+01 -.306E+01 0.233E+01 0.137E+01 0.304E+01 0.168E-02 0.355E-02 0.377E-01 0.118E-02 0.893E-03 -.102E-02 0.187E+01 -.593E+00 -.210E+01 -.185E+01 0.555E+00 0.209E+01 -.193E-01 0.280E-01 -.572E-02 -.166E-02 -.304E-03 0.124E-02 0.589E+01 0.630E+00 0.218E+00 -.587E+01 -.673E+00 -.203E+00 -.153E-01 0.209E-01 -.210E-01 -.206E-02 0.250E-02 0.129E-02 0.263E+01 -.730E-01 -.199E+01 -.266E+01 0.661E-01 0.194E+01 -.185E-01 -.275E-01 0.544E-02 -.443E-02 0.148E-02 -.345E-02 -.110E+01 -.635E+00 0.545E+00 0.108E+01 0.680E+00 -.560E+00 -.577E-02 -.295E-01 0.247E-02 -.137E-03 0.467E-03 0.857E-03 0.154E+01 -.295E+00 0.112E+01 -.155E+01 0.242E+00 -.113E+01 0.806E-02 -.412E-03 -.664E-02 -.146E-02 0.343E-03 0.306E-02 0.133E+01 -.131E+01 -.323E+01 -.138E+01 0.130E+01 0.314E+01 0.303E-01 0.382E-01 0.113E-01 -.238E-02 -.471E-02 0.180E-02 0.272E+01 0.448E+00 -.231E+01 -.264E+01 -.431E+00 0.223E+01 -.266E-01 -.349E-01 0.477E-02 -.171E-02 0.434E-02 -.226E-02 0.475E+01 0.831E-01 0.945E+00 -.469E+01 -.129E+00 -.852E+00 0.854E-02 0.372E-01 -.445E-01 -.113E-02 -.895E-03 -.556E-03 -.136E+01 0.608E+00 -.890E+00 0.146E+01 -.644E+00 0.957E+00 0.106E-01 0.879E-01 0.142E-01 0.339E-02 0.725E-03 -.325E-03 -.166E+01 -.166E+01 -.257E+01 0.162E+01 0.167E+01 0.255E+01 -.213E-01 -.503E-01 0.334E-01 0.127E-02 0.305E-02 0.779E-04 0.454E+01 -.898E+00 0.346E+01 -.452E+01 0.954E+00 -.346E+01 0.220E-01 -.350E-01 0.293E-01 -.589E-03 -.414E-02 0.259E-03 -.433E+01 0.157E+01 0.321E+01 0.435E+01 -.156E+01 -.317E+01 -.361E-01 -.399E-01 0.751E-02 0.117E-03 -.249E-02 0.273E-02 ----------------------------------------------------------------------------------------------- -.329E+00 -.314E-01 0.131E+01 0.711E-14 0.200E-14 -.444E-15 0.341E+00 -.146E-01 -.130E+01 -.585E-02 0.210E-01 -.511E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38973 12.36342 6.14957 -0.011869 -0.032537 0.046711 14.49086 7.05337 9.73727 -0.009802 0.046543 0.079651 6.73353 5.37593 5.13952 -0.014114 -0.017009 0.015535 1.93344 3.37399 11.54631 0.010645 -0.030956 -0.049316 4.37836 1.07172 5.32813 -0.002366 -0.021685 -0.027817 7.58902 2.85086 10.52879 0.053115 0.014019 0.031251 4.81423 -0.88394 11.88128 -0.064090 0.051985 -0.085558 10.09437 0.13497 6.71383 0.033398 -0.061999 0.014002 0.00238 8.52199 3.76722 0.047285 -0.049142 0.031531 2.82854 5.43802 4.29630 -0.013836 0.009465 -0.012449 1.14243 7.52804 3.48217 0.025091 0.004443 -0.016509 8.08490 7.84336 1.74628 -0.048437 0.037181 -0.015253 5.72911 1.65613 4.86536 -0.049549 0.004979 -0.009931 11.90061 12.41046 11.56600 0.038666 -0.073766 0.009648 1.82331 8.35955 0.27355 -0.031766 0.158427 0.026864 4.61230 8.72902 4.06538 -0.044360 0.039872 -0.038408 3.68723 7.36504 8.31987 0.011085 0.007608 0.022756 10.47572 8.94971 10.56604 -0.002971 -0.009105 -0.011736 14.30010 4.31993 5.38192 -0.004652 -0.018695 -0.004554 13.14500 2.80119 8.65024 -0.056258 -0.032121 -0.048981 10.57127 5.00010 6.12163 -0.021928 0.017378 -0.011195 11.88001 3.21438 2.36345 -0.005467 -0.051777 -0.009145 -0.07062 11.00865 9.78194 -0.019523 0.027966 -0.079586 11.31323 5.18448 10.83641 0.047522 -0.013099 -0.073886 12.30700 8.25694 6.92442 0.061341 -0.009007 0.047602 6.84171 9.79940 8.19163 0.105818 0.052913 0.080279 7.81250 6.73534 8.93171 -0.066223 -0.037251 0.009969 12.62265 -0.78183 3.05641 0.047333 0.017891 0.034297 8.04647 1.80868 3.06429 -0.014089 -0.032522 0.044228 ----------------------------------------------------------------------------------- total drift: 0.005775 -0.025056 0.005284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1203844346 eV energy without entropy= -20.5463128218 energy(sigma->0) = -20.92902723 d Force =-0.8926613E-02[-0.878E-02,-0.907E-02] d Energy =-0.8937449E-02 0.108E-04 d Force = 0.2568081E+00[ 0.255E+00, 0.259E+00] d Ewald = 0.2568079E+00 0.203E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.770E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 129.3143 eigenvalue spectrum of G is668.3828444.3645189.3493 87.1699 87.1699 55.8962 37.0857 24.3387 24.3387 12.2476 12.2476 11.4131 27.0818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1002614E-01 (-0.5762055E+00) number of electron 63.9999982 magnetization augmentation part -0.5439915 magnetization free energy = -0.211304182079E+02 energy without entropy= -0.205587199195E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.2135318E+00 (-0.6140502E-01) number of electron 63.9999991 magnetization augmentation part -0.7673303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0231 0.0231 free energy = -0.213439500405E+02 energy without entropy= -0.207833244605E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) : 0.2240144E+00 (-0.5118941E-01) number of electron 63.9999982 magnetization augmentation part -0.5646768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0739 0.1265 0.0212 free energy = -0.211199356469E+02 energy without entropy= -0.205407996666E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 4) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2823348E-01 (-0.7071278E-02) number of electron 63.9999983 magnetization augmentation part -0.4916408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0732 0.1696 0.0209 0.0291 free energy = -0.211481691298E+02 energy without entropy= -0.206023382887E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 5) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3191114E-02 (-0.6322878E-02) number of electron 63.9999981 magnetization augmentation part -0.5643643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1191 0.3550 0.0821 0.0214 0.0178 free energy = -0.211449780160E+02 energy without entropy= -0.205686126874E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6880619E-02 (-0.6141464E-02) number of electron 63.9999984 magnetization augmentation part -0.6444558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1325 0.5019 0.0919 0.0303 0.0212 0.0172 free energy = -0.211518586346E+02 energy without entropy= -0.205670295510E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 7) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) : 0.9538761E-02 (-0.3732180E-02) number of electron 63.9999982 magnetization augmentation part -0.5217677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1490 0.6219 0.1308 0.0753 0.0277 0.0212 0.0172 free energy = -0.211423198736E+02 energy without entropy= -0.205719839792E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 8) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8344036E-03 (-0.1636610E-02) number of electron 63.9999982 magnetization augmentation part -0.5358092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1327 0.6241 0.1351 0.0767 0.0172 0.0212 0.0287 0.0255 free energy = -0.211414854700E+02 energy without entropy= -0.205741060970E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 9) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) : 0.5031564E-03 (-0.6444614E-03) number of electron 63.9999981 magnetization augmentation part -0.5587563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1328 0.5887 0.1995 0.1165 0.0739 0.0276 0.0212 0.0172 0.0179 free energy = -0.211409823136E+02 energy without entropy= -0.205633160581E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4118446E-04 (-0.3216070E-03) number of electron 63.9999982 magnetization augmentation part -0.5478179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1749 0.5926 0.5926 0.1350 0.0965 0.0732 0.0276 0.0212 0.0172 0.0179 free energy = -0.211409411291E+02 energy without entropy= -0.205661567789E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2197966E-03 (-0.1621383E-03) number of electron 63.9999982 magnetization augmentation part -0.5498327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2261 0.8597 0.8597 0.1696 0.1217 0.0937 0.0727 0.0276 0.0212 0.0172 0.0179 free energy = -0.211411609257E+02 energy without entropy= -0.205666864113E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 12) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) : 0.1896021E-03 (-0.1099986E-03) number of electron 63.9999982 magnetization augmentation part -0.5499902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2779 1.1280 1.1280 0.2923 0.1403 0.1228 0.0882 0.0727 0.0276 0.0212 0.0172 0.0179 free energy = -0.211409713236E+02 energy without entropy= -0.205665344712E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4198429E-04 (-0.7310687E-04) number of electron 63.9999982 magnetization augmentation part -0.5522440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3162 1.7461 1.0417 0.3887 0.1568 0.1226 0.0975 0.0729 0.0847 0.0276 0.0212 0.0172 0.0179 free energy = -0.211410133079E+02 energy without entropy= -0.205647027212E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 14) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) : 0.4233588E-04 (-0.4114257E-04) number of electron 63.9999982 magnetization augmentation part -0.5512331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3189 1.9750 0.9852 0.3873 0.1945 0.1443 0.1245 0.0956 0.0729 0.0827 0.0276 0.0212 0.0172 0.0179 free energy = -0.211409709720E+02 energy without entropy= -0.205659315550E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1646205E-05 (-0.2107683E-04) number of electron 63.9999982 magnetization augmentation part -0.5510537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3268 2.0904 0.9543 0.3952 0.3952 0.1581 0.1344 0.1176 0.0920 0.0729 0.0811 0.0276 0.0212 0.0172 0.0179 free energy = -0.211409726182E+02 energy without entropy= -0.205658547060E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 16) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2038604E-04 (-0.1475328E-04) number of electron 63.9999982 magnetization augmentation part -0.5514906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3342 2.1956 0.9053 0.5314 0.5314 0.1636 0.1445 0.1214 0.0729 0.0907 0.0907 0.0817 0.0276 0.0212 0.0172 0.0179 free energy = -0.211409930042E+02 energy without entropy= -0.205660443076E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 17) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) : 0.1195927E-04 (-0.1308017E-04) number of electron 63.9999982 magnetization augmentation part -0.5521133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3379 2.2808 0.7919 0.7919 0.5439 0.1682 0.1682 0.1353 0.1209 0.0276 0.0212 0.0172 0.0179 0.0943 0.0825 0.0727 0.0720 free energy = -0.211409810450E+02 energy without entropy= -0.205656124080E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 18) --------------------------------------- eigenvalue-minimisations : 289 total energy-change (2. order) : 0.2423633E-05 (-0.6383198E-05) number of electron 63.9999982 magnetization augmentation part -0.5521133 magnetization free energy = -0.211409786213E+02 energy without entropy= -0.205655824958E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8062 2 -74.0103 3 -73.9831 4 -96.2019 5 -95.6873 6 -96.1093 7 -96.1062 8 -96.3373 9 -95.7240 10 -78.8795 11 -40.8299 12 -40.5219 13 -41.0706 14 -40.5904 15 -40.2491 16 -40.4651 17 -40.5958 18 -40.7117 19 -40.7347 20 -40.6007 21 -40.6782 22 -40.6149 23 -40.6598 24 -40.6638 25 -40.5069 26 -40.2755 27 -40.6456 28 -40.3572 29 -40.1354 E-fermi : -4.7856 XC(G=0): -3.4212 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6325 2.00000 2 -16.2712 2.00000 3 -16.2628 2.00000 4 -16.2176 2.00000 5 -12.5819 2.00000 6 -12.4270 2.00000 7 -11.7266 2.00000 8 -11.7212 2.00000 9 -11.6574 2.00000 10 -11.5984 2.00000 11 -7.2413 2.00000 12 -7.0610 2.00000 13 -5.2970 2.00179 14 -5.2331 2.00690 15 -5.2000 2.01258 16 -5.0896 2.05350 17 -5.0813 2.05718 18 -5.0467 2.06912 19 -5.0313 2.07091 20 -5.0118 2.06786 21 -4.9477 1.98537 22 -4.9380 1.95930 23 -4.9227 1.90938 24 -4.8856 1.74024 25 -4.8821 1.72097 26 -4.8675 1.63313 27 -4.8593 1.57901 28 -4.8471 1.49387 29 -4.8182 1.27172 30 -4.8105 1.20895 31 -4.8049 1.16276 32 -4.7977 1.10233 33 -4.7808 0.95949 34 -4.7630 0.81036 35 -4.7607 0.79097 36 -4.7481 0.68840 37 -4.7225 0.49406 38 -4.7064 0.38457 39 -4.6934 0.30444 40 -4.6869 0.26688 41 -4.6687 0.17398 42 -4.6594 0.13313 43 -4.6478 0.08822 44 -4.6292 0.02949 45 -4.6178 0.00138 46 -4.6015 -0.02965 47 -4.5784 -0.05697 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6324 2.00000 2 -16.2712 2.00000 3 -16.2628 2.00000 4 -16.2175 2.00000 5 -12.5819 2.00000 6 -12.4270 2.00000 7 -11.7266 2.00000 8 -11.7211 2.00000 9 -11.6574 2.00000 10 -11.5985 2.00000 11 -7.2412 2.00000 12 -7.0610 2.00000 13 -5.3159 2.00115 14 -5.2511 2.00484 15 -5.1448 2.02916 16 -5.1356 2.03284 17 -5.0852 2.05547 18 -5.0421 2.06996 19 -5.0295 2.07091 20 -4.9717 2.03267 21 -4.9456 1.98022 22 -4.9308 1.93738 23 -4.9188 1.89502 24 -4.9041 1.83327 25 -4.8726 1.66456 26 -4.8672 1.63065 27 -4.8474 1.49630 28 -4.8350 1.40427 29 -4.8256 1.33114 30 -4.8064 1.17526 31 -4.8050 1.16375 32 -4.7889 1.02753 33 -4.7752 0.91250 34 -4.7571 0.76131 35 -4.7542 0.73772 36 -4.7411 0.63372 37 -4.7351 0.58733 38 -4.7244 0.50776 39 -4.7109 0.41426 40 -4.6995 0.34083 41 -4.6726 0.19259 42 -4.6659 0.16131 43 -4.6312 0.03488 44 -4.6207 0.00791 45 -4.6136 -0.00769 46 -4.6013 -0.02991 47 -4.5844 -0.05149 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6324 2.00000 2 -16.2712 2.00000 3 -16.2628 2.00000 4 -16.2175 2.00000 5 -12.5818 2.00000 6 -12.4270 2.00000 7 -11.7266 2.00000 8 -11.7212 2.00000 9 -11.6574 2.00000 10 -11.5984 2.00000 11 -7.2413 2.00000 12 -7.0609 2.00000 13 -5.2937 2.00193 14 -5.2223 2.00846 15 -5.1730 2.01948 16 -5.1605 2.02349 17 -5.0843 2.05587 18 -5.0578 2.06621 19 -5.0316 2.07091 20 -4.9806 2.04468 21 -4.9560 2.00433 22 -4.9352 1.95101 23 -4.9023 1.82518 24 -4.8864 1.74451 25 -4.8831 1.72646 26 -4.8654 1.61920 27 -4.8568 1.56244 28 -4.8340 1.39674 29 -4.8265 1.33833 30 -4.8124 1.22420 31 -4.7983 1.10741 32 -4.7876 1.01657 33 -4.7762 0.92056 34 -4.7629 0.80888 35 -4.7508 0.71028 36 -4.7301 0.54993 37 -4.7252 0.51412 38 -4.7216 0.48764 39 -4.7115 0.41830 40 -4.6836 0.24914 41 -4.6754 0.20649 42 -4.6641 0.15332 43 -4.6348 0.04547 44 -4.6272 0.02399 45 -4.6206 0.00758 46 -4.6185 0.00291 47 -4.5699 -0.06293 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6323 2.00000 2 -16.2711 2.00000 3 -16.2628 2.00000 4 -16.2175 2.00000 5 -12.5818 2.00000 6 -12.4270 2.00000 7 -11.7266 2.00000 8 -11.7211 2.00000 9 -11.6574 2.00000 10 -11.5985 2.00000 11 -7.2412 2.00000 12 -7.0609 2.00000 13 -5.3034 2.00154 14 -5.2512 2.00482 15 -5.1829 2.01671 16 -5.1341 2.03345 17 -5.0645 2.06393 18 -5.0490 2.06861 19 -5.0211 2.07018 20 -4.9859 2.05060 21 -4.9576 2.00766 22 -4.9291 1.93182 23 -4.9048 1.83653 24 -4.8821 1.72074 25 -4.8667 1.62753 26 -4.8611 1.59160 27 -4.8475 1.49711 28 -4.8298 1.36411 29 -4.8193 1.28058 30 -4.8090 1.19665 31 -4.8027 1.14432 32 -4.7820 0.96987 33 -4.7811 0.96204 34 -4.7671 0.84456 35 -4.7622 0.80310 36 -4.7412 0.63474 37 -4.7345 0.58266 38 -4.7190 0.46940 39 -4.7119 0.42060 40 -4.7053 0.37720 41 -4.6801 0.23041 42 -4.6586 0.12987 43 -4.6486 0.09095 44 -4.6333 0.04097 45 -4.6268 0.02296 46 -4.5835 -0.05233 47 -4.5689 -0.06354 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.001 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.001 -13.465 total augmentation occupancy for first ion, spin component: 1 2.697 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.015 0.027 0.014 -0.001 -0.001 -0.000 -0.009 0.005 0.027 1.001 -0.008 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -242.36534 -184.03740 -342.83060 -37.68983 -13.08567 1.26493 Hartree 325.62035 393.77311 261.21544 -26.94316 -12.36847 10.43035 E(xc) -193.33563 -193.24116 -193.37789 0.01620 -0.06977 -0.02509 Local -718.19572 -842.92531 -540.33722 68.56864 25.90183 -3.29755 n-local 173.48285 167.99170 163.80977 -1.66994 0.13278 -3.90488 augment -34.82452 -33.59646 -32.40258 0.35900 0.01400 1.02344 Kinetic 668.10502 668.51319 664.50407 -2.98247 0.84496 -4.96524 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.0436989 -18.0530410 -13.9497168 -0.3415439 1.3696643 0.5259550 in kB -11.9003938 -13.3908208 -10.3471852 -0.2533398 1.0159468 0.3901265 external PRESSURE = -11.8794666 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.112E+02 -.108E+01 -.399E+01 -.114E+02 0.131E+01 0.403E+01 0.125E+00 -.269E+00 -.197E-02 -.525E-03 0.440E-02 0.524E-02 0.991E+01 -.804E+00 -.425E+01 -.100E+02 0.883E+00 0.406E+01 0.814E-01 -.136E-01 0.268E+00 0.104E-01 -.699E-02 -.969E-02 -.288E+02 -.840E+01 -.681E+00 0.287E+02 0.873E+01 0.535E+00 0.527E-01 -.347E+00 0.151E+00 0.292E-02 -.413E-02 0.982E-02 0.134E+01 0.502E+01 0.185E+01 -.155E+01 -.481E+01 -.161E+01 0.227E+00 -.243E+00 -.285E+00 0.375E-03 0.326E-02 -.388E-02 0.523E+01 0.166E+02 -.632E+01 -.801E+01 -.183E+02 0.796E+01 0.276E+01 0.171E+01 -.166E+01 0.790E-03 0.346E-02 0.129E-02 -.685E+01 -.193E+01 -.482E+01 0.694E+01 0.188E+01 0.464E+01 -.370E-01 0.615E-01 0.219E+00 0.355E-02 -.282E-03 -.123E-02 -.703E+01 0.383E+01 0.165E+01 0.731E+01 -.410E+01 -.136E+01 -.363E+00 0.302E+00 -.366E+00 -.147E-02 0.226E-02 -.673E-02 0.169E+01 0.347E+01 0.671E+00 -.168E+01 -.333E+01 -.698E+00 0.166E-01 -.215E+00 0.426E-01 -.229E-02 0.921E-02 -.100E-02 0.305E+02 -.164E+02 0.421E+01 -.331E+02 0.181E+02 -.319E+01 0.265E+01 -.176E+01 -.988E+00 0.687E-02 -.975E-02 0.105E-01 0.216E+01 0.679E+01 0.388E+01 -.182E+01 -.651E+01 -.363E+01 -.338E+00 -.272E+00 -.271E+00 -.197E-02 0.542E-02 0.124E-01 -.777E+01 0.652E+01 0.697E+01 0.101E+02 -.849E+01 -.754E+01 -.226E+01 0.197E+01 0.538E+00 0.127E-02 -.232E-02 0.313E-02 -.295E+01 -.111E+01 0.157E+01 0.292E+01 0.112E+01 -.157E+01 -.177E-01 0.251E-01 -.193E-01 -.114E-02 -.160E-02 0.196E-02 -.190E+02 -.335E+01 0.599E+01 0.215E+02 0.447E+01 -.689E+01 -.255E+01 -.112E+01 0.889E+00 0.597E-02 0.316E-02 -.162E-02 0.152E+01 0.119E+00 -.143E+01 -.146E+01 -.212E+00 0.145E+01 -.184E-01 0.576E-02 -.198E-01 -.120E-02 0.427E-02 -.686E-03 -.154E+01 -.146E+01 0.139E+01 0.150E+01 0.158E+01 -.143E+01 0.126E-01 0.478E-01 0.571E-01 0.181E-02 -.153E-02 -.289E-03 -.468E+01 -.437E+01 0.111E+01 0.466E+01 0.430E+01 -.113E+01 -.242E-01 0.105E+00 -.235E-01 -.131E-02 -.146E-02 0.225E-02 -.235E+01 -.132E+01 -.302E+01 0.235E+01 0.132E+01 0.301E+01 0.136E-02 0.310E-02 0.381E-01 0.261E-03 -.450E-03 -.130E-02 0.192E+01 -.586E+00 -.212E+01 -.190E+01 0.550E+00 0.212E+01 -.191E-01 0.279E-01 -.572E-02 -.295E-03 -.121E-03 -.170E-02 0.587E+01 0.610E+00 0.218E+00 -.587E+01 -.653E+00 -.203E+00 -.157E-01 0.208E-01 -.207E-01 -.456E-03 0.109E-02 0.172E-02 0.266E+01 -.996E-01 -.198E+01 -.269E+01 0.963E-01 0.193E+01 -.173E-01 -.266E-01 0.584E-02 -.136E-02 0.111E-02 -.173E-02 -.108E+01 -.627E+00 0.547E+00 0.107E+01 0.672E+00 -.562E+00 -.567E-02 -.296E-01 0.255E-02 -.162E-03 -.816E-03 0.812E-03 0.156E+01 -.281E+00 0.116E+01 -.157E+01 0.233E+00 -.115E+01 0.834E-02 -.290E-03 -.572E-02 -.152E-02 0.235E-03 0.721E-03 0.133E+01 -.144E+01 -.316E+01 -.139E+01 0.142E+01 0.308E+01 0.301E-01 0.372E-01 0.125E-01 0.123E-02 0.158E-02 -.209E-02 0.275E+01 0.512E+00 -.231E+01 -.268E+01 -.486E+00 0.223E+01 -.261E-01 -.347E-01 0.458E-02 -.629E-03 -.388E-02 -.216E-02 0.476E+01 0.114E+00 0.102E+01 -.471E+01 -.155E+00 -.913E+00 0.800E-02 0.377E-01 -.430E-01 0.403E-04 -.319E-02 -.280E-02 -.135E+01 0.589E+00 -.857E+00 0.145E+01 -.633E+00 0.928E+00 0.109E-01 0.871E-01 0.147E-01 -.239E-02 -.317E-03 -.131E-02 -.165E+01 -.156E+01 -.257E+01 0.161E+01 0.159E+01 0.254E+01 -.212E-01 -.467E-01 0.325E-01 -.153E-02 -.385E-02 -.276E-02 0.459E+01 -.951E+00 0.348E+01 -.456E+01 0.996E+00 -.347E+01 0.232E-01 -.362E-01 0.297E-01 -.649E-03 0.158E-02 0.102E-02 -.434E+01 0.159E+01 0.322E+01 0.436E+01 -.158E+01 -.319E+01 -.357E-01 -.398E-01 0.748E-02 0.607E-03 0.129E-02 0.247E-03 ----------------------------------------------------------------------------------------------- -.276E+00 -.109E-01 0.139E+01 0.169E-13 -.149E-13 0.755E-14 0.263E+00 -.168E-01 -.140E+01 0.172E-01 0.164E-02 0.101E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39870 12.36376 6.15192 -0.007260 -0.029902 0.037085 14.48847 7.08350 9.74670 -0.015768 0.059096 0.070206 6.72799 5.37038 5.14272 -0.020340 -0.019580 0.014786 1.92244 3.37886 11.53647 0.012325 -0.036650 -0.046761 4.37581 1.07797 5.32551 -0.010649 -0.010026 -0.026671 7.60342 2.84155 10.54063 0.055847 0.010774 0.030505 4.78478 -0.89098 11.84896 -0.080187 0.027796 -0.086653 10.09231 0.12356 6.70879 0.033072 -0.066242 0.013883 0.00373 8.52161 3.77620 0.032687 -0.041212 0.042867 2.83137 5.43658 4.29327 -0.006073 0.009969 -0.011262 1.14415 7.53233 3.48095 0.033675 0.002040 -0.026069 8.07707 7.84894 1.74394 -0.048292 0.036844 -0.015020 5.72695 1.65850 4.85967 -0.048719 0.006432 -0.012350 11.91469 12.38219 11.54560 0.039993 -0.082162 -0.003086 1.81706 8.38339 0.27540 -0.016532 0.171286 0.021168 4.60935 8.72328 4.06172 -0.045732 0.032136 -0.036180 3.68112 7.36081 8.32417 0.007906 0.006584 0.024360 10.47409 8.94508 10.56396 0.000336 -0.006963 -0.012947 14.29618 4.31563 5.38080 -0.010296 -0.020697 -0.003749 13.14967 2.80573 8.64558 -0.050708 -0.027944 -0.047259 10.57145 4.99878 6.12163 -0.020632 0.014804 -0.011810 11.88156 3.21621 2.37435 -0.002915 -0.046705 0.000365 -0.06615 10.99883 9.79001 -0.025235 0.015874 -0.068685 11.32392 5.19215 10.82937 0.048139 -0.011008 -0.075031 12.30602 8.26125 6.94667 0.062199 -0.005068 0.057872 6.85333 9.79394 8.20355 0.108696 0.043412 0.084366 7.81468 6.74766 8.93056 -0.065935 -0.013269 0.004780 12.63434 -0.78727 3.06113 0.052519 0.011050 0.038658 8.04088 1.80468 3.06671 -0.012119 -0.030670 0.042631 ----------------------------------------------------------------------------------- total drift: 0.003996 -0.026075 0.001419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1409786213 eV energy without entropy= -20.5655824958 energy(sigma->0) = -20.94917991 d Force = 0.2063497E-01[ 0.223E-01, 0.190E-01] d Energy = 0.2059419E-01 0.408E-04 d Force =-0.5260334E+00[-0.542E+00,-0.511E+00] d Ewald =-0.5260047E+00-0.287E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.776E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 157.4859 eigenvalue spectrum of G is952.5619559.5156205.7062157.3361 70.6561 70.6561 37.4110 37.4110 31.5219 31.5219 12.9031 12.9031 8.5676 16.1306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2310834E-01 (-0.3092697E+01) number of electron 63.9999971 magnetization augmentation part -0.5368153 magnetization free energy = -0.211640893839E+02 energy without entropy= -0.205986745376E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.2891437E+00 (-0.1287209E+00) number of electron 63.9999975 magnetization augmentation part -0.8226131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0299 0.0299 free energy = -0.214532331202E+02 energy without entropy= -0.209039845698E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) : 0.1272769E+00 (-0.1055857E+00) number of electron 63.9999972 magnetization augmentation part -0.5111372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0677 0.1161 0.0193 free energy = -0.213259561839E+02 energy without entropy= -0.208374610141E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.5935996E-01 (-0.5902193E-01) number of electron 63.9999971 magnetization augmentation part -0.3579445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0817 0.1894 0.0377 0.0181 free energy = -0.212665962267E+02 energy without entropy= -0.207531435599E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3457661E-01 (-0.2318013E-01) number of electron 63.9999969 magnetization augmentation part -0.6296909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1270 0.3758 0.0868 0.0178 0.0276 free energy = -0.212320196166E+02 energy without entropy= -0.206649629278E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 6) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.4739032E-01 (-0.2699568E-01) number of electron 63.9999976 magnetization augmentation part -0.7171490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1296 0.4832 0.0953 0.0297 0.0178 0.0223 free energy = -0.212794099359E+02 energy without entropy= -0.206715733394E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 7) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) : 0.4514650E-01 (-0.2943636E-01) number of electron 63.9999973 magnetization augmentation part -0.4639864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1468 0.6173 0.1258 0.0733 0.0281 0.0177 0.0188 free energy = -0.212342634367E+02 energy without entropy= -0.207081029979E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 8) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1271735E-01 (-0.1334096E-01) number of electron 63.9999965 magnetization augmentation part -0.5492361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1337 0.6380 0.1350 0.0773 0.0282 0.0210 0.0175 0.0186 free energy = -0.212469807906E+02 energy without entropy= -0.206928333081E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 9) --------------------------------------- eigenvalue-minimisations : 547 total energy-change (2. order) : 0.3100604E-01 (-0.9450680E-02) number of electron 63.9999972 magnetization augmentation part -0.5447704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1423 0.5649 0.2807 0.1332 0.0751 0.0283 0.0203 0.0181 0.0174 free energy = -0.212159747542E+02 energy without entropy= -0.206486095414E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7118122E-02 (-0.2266293E-02) number of electron 63.9999971 magnetization augmentation part -0.5469208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1943 0.6774 0.6774 0.1301 0.1057 0.0741 0.0283 0.0203 0.0181 0.0174 free energy = -0.212230928766E+02 energy without entropy= -0.206483427146E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6384614E-03 (-0.1724647E-02) number of electron 63.9999971 magnetization augmentation part -0.5433699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2462 0.9684 0.9684 0.1433 0.1433 0.0817 0.0733 0.0283 0.0203 0.0181 0.0174 free energy = -0.212237313380E+02 energy without entropy= -0.206562376212E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1630342E-02 (-0.8507362E-03) number of electron 63.9999971 magnetization augmentation part -0.5505363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2895 1.2219 1.2219 0.2396 0.1438 0.1216 0.0791 0.0724 0.0283 0.0203 0.0174 0.0181 free energy = -0.212221009958E+02 energy without entropy= -0.206514450684E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1040289E-03 (-0.4497616E-03) number of electron 63.9999971 magnetization augmentation part -0.5506934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3091 1.7239 1.0347 0.3099 0.1712 0.1237 0.1108 0.0781 0.0721 0.0283 0.0203 0.0174 0.0181 free energy = -0.212219969669E+02 energy without entropy= -0.206483724012E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6567333E-04 (-0.3022370E-03) number of electron 63.9999971 magnetization augmentation part -0.5480159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3177 1.9633 0.9902 0.3909 0.2147 0.1246 0.1246 0.0882 0.0772 0.0720 0.0283 0.0203 0.0174 0.0181 free energy = -0.212220626402E+02 energy without entropy= -0.206523625961E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4731068E-04 (-0.2160421E-03) number of electron 63.9999971 magnetization augmentation part -0.5550331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3224 2.1051 0.9605 0.4829 0.2673 0.1390 0.1390 0.1084 0.0813 0.0741 0.0716 0.0283 0.0203 0.0174 0.0181 free energy = -0.212221099509E+02 energy without entropy= -0.206482783799E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.1310411E-03 (-0.1335476E-03) number of electron 63.9999971 magnetization augmentation part -0.5516927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3238 2.1871 0.9346 0.5127 0.3634 0.1700 0.1562 0.1221 0.0283 0.0203 0.0174 0.0181 0.1006 0.0814 0.0742 0.0710 free energy = -0.212219789098E+02 energy without entropy= -0.206509657141E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1617330E-04 (-0.6914314E-04) number of electron 63.9999971 magnetization augmentation part -0.5530691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3368 2.2790 0.8523 0.6104 0.6104 0.2277 0.1556 0.1308 0.0283 0.0174 0.0181 0.0203 0.1169 0.0973 0.0805 0.0709 0.0736 free energy = -0.212219627365E+02 energy without entropy= -0.206499825246E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1418921E-04 (-0.4256252E-04) number of electron 63.9999971 magnetization augmentation part -0.5527669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3417 2.3262 0.8410 0.8410 0.5931 0.2495 0.1741 0.1351 0.1351 0.0283 0.0203 0.0174 0.0181 0.1108 0.0935 0.0806 0.0709 0.0736 free energy = -0.212219769257E+02 energy without entropy= -0.206495268072E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 19) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) : 0.3223280E-04 (-0.1898658E-04) number of electron 63.9999971 magnetization augmentation part -0.5525947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3582 2.3656 0.9627 0.9627 0.5977 0.3867 0.2362 0.1587 0.1386 0.1282 0.0283 0.0203 0.0174 0.0181 0.1081 0.0926 0.0805 0.0736 0.0709 free energy = -0.212219446929E+02 energy without entropy= -0.206500372883E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 20) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.1196574E-04 (-0.1034823E-04) number of electron 63.9999971 magnetization augmentation part -0.5522127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3847 2.4638 1.1714 1.1714 0.6226 0.5553 0.2455 0.1681 0.0283 0.0174 0.0181 0.0203 0.1496 0.1270 0.1270 0.1059 0.0923 0.0805 0.0736 0.0709 free energy = -0.212219566586E+02 energy without entropy= -0.206504403936E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 21) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) : 0.9584086E-05 (-0.3772545E-05) number of electron 63.9999971 magnetization augmentation part -0.5522127 magnetization free energy = -0.212219470745E+02 energy without entropy= -0.206501668781E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8073 2 -74.0094 3 -73.9812 4 -96.1994 5 -95.6863 6 -96.1203 7 -96.1066 8 -96.3393 9 -95.7115 10 -78.8801 11 -40.8137 12 -40.5167 13 -41.0779 14 -40.5962 15 -40.2465 16 -40.4548 17 -40.5869 18 -40.7077 19 -40.7377 20 -40.6000 21 -40.6785 22 -40.6152 23 -40.6583 24 -40.6626 25 -40.5066 26 -40.2627 27 -40.6417 28 -40.3669 29 -40.1253 E-fermi : -4.7849 XC(G=0): -3.4196 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6333 2.00000 2 -16.2701 2.00000 3 -16.2621 2.00000 4 -16.2176 2.00000 5 -12.5861 2.00000 6 -12.4116 2.00000 7 -11.7272 2.00000 8 -11.7197 2.00000 9 -11.6602 2.00000 10 -11.6004 2.00000 11 -7.2421 2.00000 12 -7.0483 2.00000 13 -5.3001 2.00164 14 -5.2390 2.00608 15 -5.2039 2.01163 16 -5.0914 2.05240 17 -5.0803 2.05736 18 -5.0514 2.06786 19 -5.0357 2.07067 20 -5.0103 2.06754 21 -4.9526 1.99842 22 -4.9380 1.96131 23 -4.9228 1.91207 24 -4.8859 1.74568 25 -4.8850 1.74027 26 -4.8671 1.63434 27 -4.8559 1.56063 28 -4.8441 1.47704 29 -4.8145 1.24735 30 -4.8106 1.21530 31 -4.8031 1.15291 32 -4.7976 1.10669 33 -4.7786 0.94629 34 -4.7632 0.81755 35 -4.7595 0.78660 36 -4.7465 0.68097 37 -4.7225 0.49910 38 -4.7046 0.37724 39 -4.6936 0.30942 40 -4.6839 0.25429 41 -4.6678 0.17324 42 -4.6598 0.13768 43 -4.6470 0.08740 44 -4.6293 0.03156 45 -4.6168 0.00054 46 -4.5991 -0.03232 47 -4.5811 -0.05400 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2701 2.00000 3 -16.2621 2.00000 4 -16.2176 2.00000 5 -12.5861 2.00000 6 -12.4116 2.00000 7 -11.7272 2.00000 8 -11.7196 2.00000 9 -11.6602 2.00000 10 -11.6005 2.00000 11 -7.2420 2.00000 12 -7.0482 2.00000 13 -5.3223 2.00097 14 -5.2533 2.00456 15 -5.1413 2.03030 16 -5.1370 2.03202 17 -5.0935 2.05141 18 -5.0431 2.06968 19 -5.0332 2.07083 20 -4.9733 2.03596 21 -4.9464 1.98379 22 -4.9306 1.93881 23 -4.9222 1.91012 24 -4.9035 1.83362 25 -4.8729 1.67070 26 -4.8668 1.63269 27 -4.8461 1.49200 28 -4.8347 1.40733 29 -4.8242 1.32554 30 -4.8055 1.17322 31 -4.8039 1.15997 32 -4.7885 1.02997 33 -4.7740 0.90793 34 -4.7562 0.75987 35 -4.7525 0.72946 36 -4.7390 0.62231 37 -4.7367 0.60488 38 -4.7239 0.50941 39 -4.7104 0.41531 40 -4.6998 0.34679 41 -4.6704 0.18517 42 -4.6656 0.16292 43 -4.6314 0.03730 44 -4.6181 0.00340 45 -4.6143 -0.00496 46 -4.6013 -0.02889 47 -4.5837 -0.05148 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2701 2.00000 3 -16.2621 2.00000 4 -16.2176 2.00000 5 -12.5861 2.00000 6 -12.4116 2.00000 7 -11.7272 2.00000 8 -11.7197 2.00000 9 -11.6603 2.00000 10 -11.6004 2.00000 11 -7.2421 2.00000 12 -7.0482 2.00000 13 -5.2977 2.00173 14 -5.2277 2.00755 15 -5.1774 2.01803 16 -5.1616 2.02288 17 -5.0842 2.05562 18 -5.0595 2.06544 19 -5.0339 2.07080 20 -4.9811 2.04602 21 -4.9600 2.01368 22 -4.9361 1.95568 23 -4.9036 1.83379 24 -4.8861 1.74660 25 -4.8824 1.72611 26 -4.8652 1.62220 27 -4.8583 1.57715 28 -4.8336 1.39842 29 -4.8214 1.30265 30 -4.8120 1.22647 31 -4.7976 1.10723 32 -4.7849 0.99987 33 -4.7749 0.91525 34 -4.7628 0.81361 35 -4.7499 0.70820 36 -4.7301 0.55497 37 -4.7258 0.52333 38 -4.7197 0.47918 39 -4.7121 0.42654 40 -4.6828 0.24838 41 -4.6735 0.20012 42 -4.6602 0.13923 43 -4.6352 0.04863 44 -4.6227 0.01418 45 -4.6196 0.00691 46 -4.6190 0.00559 47 -4.5707 -0.06203 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6331 2.00000 2 -16.2701 2.00000 3 -16.2621 2.00000 4 -16.2175 2.00000 5 -12.5861 2.00000 6 -12.4116 2.00000 7 -11.7272 2.00000 8 -11.7196 2.00000 9 -11.6603 2.00000 10 -11.6005 2.00000 11 -7.2421 2.00000 12 -7.0481 2.00000 13 -5.3098 2.00130 14 -5.2541 2.00449 15 -5.1869 2.01548 16 -5.1305 2.03469 17 -5.0643 2.06378 18 -5.0486 2.06855 19 -5.0299 2.07092 20 -4.9863 2.05166 21 -4.9578 2.00940 22 -4.9285 1.93202 23 -4.9068 1.84815 24 -4.8851 1.74103 25 -4.8686 1.64419 26 -4.8596 1.58553 27 -4.8471 1.49921 28 -4.8292 1.36435 29 -4.8206 1.29684 30 -4.8067 1.18300 31 -4.8034 1.15520 32 -4.7813 0.96900 33 -4.7807 0.96415 34 -4.7674 0.85209 35 -4.7615 0.80315 36 -4.7418 0.64438 37 -4.7319 0.56828 38 -4.7188 0.47253 39 -4.7103 0.41431 40 -4.7031 0.36739 41 -4.6801 0.23399 42 -4.6573 0.12728 43 -4.6474 0.08908 44 -4.6346 0.04663 45 -4.6244 0.01851 46 -4.5834 -0.05180 47 -4.5666 -0.06444 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.180 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.180 0.004 0.002 -13.468 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.321 -0.010 -0.008 0.017 0.001 0.002 -0.003 -0.321 0.041 0.009 0.004 -0.011 -0.000 -0.000 0.000 -0.010 0.009 1.014 0.027 0.014 -0.001 -0.001 -0.000 -0.008 0.004 0.027 0.999 -0.008 -0.001 -0.002 0.001 0.017 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.86575 -182.58719 -343.36285 -37.65271 -12.59248 1.74384 Hartree 325.57534 395.19163 261.36003 -27.09345 -12.06403 11.00762 E(xc) -193.33938 -193.24844 -193.37995 0.01589 -0.07154 -0.02913 Local -718.67849 -845.99539 -539.66903 68.62668 25.03275 -4.49726 n-local 173.51942 168.03597 163.68130 -1.58599 0.19595 -3.82900 augment -34.84192 -33.61295 -32.37079 0.33929 0.00085 1.00050 Kinetic 667.96297 668.71247 664.26444 -3.03391 0.86444 -4.78968 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.1985179 -18.0346099 -14.0075513 -0.3841925 1.3659478 0.6068920 in kB -12.0152306 -13.3771496 -10.3900838 -0.2849743 1.0131901 0.4501614 external PRESSURE = -11.9274880 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.113E+02 -.116E+01 -.410E+01 -.114E+02 0.139E+01 0.413E+01 0.111E+00 -.269E+00 0.749E-02 0.581E-02 0.300E-02 -.188E-02 0.996E+01 -.962E+00 -.408E+01 -.101E+02 0.108E+01 0.385E+01 0.831E-01 -.778E-01 0.291E+00 0.920E-02 -.967E-02 0.738E-02 -.291E+02 -.825E+01 -.879E+00 0.291E+02 0.857E+01 0.737E+00 0.225E-01 -.334E+00 0.160E+00 -.363E-03 -.147E-02 -.281E-02 0.107E+01 0.504E+01 0.160E+01 -.128E+01 -.483E+01 -.134E+01 0.221E+00 -.258E+00 -.314E+00 0.572E-03 0.380E-02 -.188E-02 0.496E+01 0.167E+02 -.591E+01 -.773E+01 -.184E+02 0.749E+01 0.274E+01 0.174E+01 -.161E+01 -.461E-02 0.719E-02 -.615E-03 -.675E+01 -.186E+01 -.465E+01 0.682E+01 0.173E+01 0.444E+01 -.109E-01 0.149E+00 0.238E+00 0.672E-02 0.751E-02 0.528E-02 -.708E+01 0.382E+01 0.143E+01 0.737E+01 -.410E+01 -.110E+01 -.351E+00 0.298E+00 -.428E+00 -.429E-02 0.407E-02 -.509E-02 0.208E+01 0.335E+01 0.670E+00 -.207E+01 -.319E+01 -.657E+00 0.217E-01 -.236E+00 -.114E-01 0.203E-02 -.100E-02 -.503E-02 0.308E+02 -.163E+02 0.378E+01 -.334E+02 0.180E+02 -.277E+01 0.265E+01 -.171E+01 -.986E+00 0.135E-02 -.754E-02 0.560E-02 0.194E+01 0.725E+01 0.391E+01 -.158E+01 -.699E+01 -.366E+01 -.360E+00 -.239E+00 -.255E+00 -.654E-02 -.551E-02 0.425E-02 -.784E+01 0.618E+01 0.736E+01 0.101E+02 -.812E+01 -.797E+01 -.227E+01 0.194E+01 0.580E+00 0.130E-02 -.314E-02 0.131E-02 -.294E+01 -.108E+01 0.151E+01 0.291E+01 0.110E+01 -.151E+01 -.168E-01 0.245E-01 -.195E-01 0.140E-02 -.339E-02 0.229E-02 -.191E+02 -.354E+01 0.571E+01 0.216E+02 0.471E+01 -.657E+01 -.255E+01 -.115E+01 0.851E+00 -.491E-02 0.110E-02 0.514E-03 0.159E+01 0.134E+00 -.121E+01 -.153E+01 -.217E+00 0.126E+01 -.163E-01 0.728E-02 -.157E-01 -.120E-02 0.170E-02 -.645E-03 -.154E+01 -.156E+01 0.139E+01 0.151E+01 0.168E+01 -.143E+01 0.125E-01 0.471E-01 0.579E-01 0.654E-03 -.302E-02 0.248E-03 -.478E+01 -.434E+01 0.117E+01 0.476E+01 0.427E+01 -.118E+01 -.252E-01 0.106E+00 -.217E-01 -.144E-04 -.282E-02 0.212E-02 -.235E+01 -.133E+01 -.300E+01 0.235E+01 0.133E+01 0.299E+01 0.115E-02 0.201E-02 0.389E-01 -.760E-03 -.743E-03 -.132E-02 0.196E+01 -.637E+00 -.210E+01 -.194E+01 0.597E+00 0.210E+01 -.186E-01 0.272E-01 -.566E-02 0.273E-03 -.119E-03 -.416E-03 0.593E+01 0.594E+00 0.220E+00 -.592E+01 -.640E+00 -.196E+00 -.146E-01 0.208E-01 -.199E-01 0.334E-03 0.548E-03 -.636E-03 0.267E+01 -.796E-01 -.196E+01 -.271E+01 0.870E-01 0.190E+01 -.200E-01 -.272E-01 0.401E-02 0.534E-03 -.314E-04 -.264E-03 -.991E+00 -.586E+00 0.609E+00 0.984E+00 0.639E+00 -.613E+00 -.526E-02 -.275E-01 0.291E-02 -.143E-02 0.195E-03 -.208E-02 0.161E+01 -.369E+00 0.110E+01 -.162E+01 0.303E+00 -.110E+01 0.749E-02 -.104E-02 -.705E-02 -.161E-02 0.178E-02 0.963E-03 0.139E+01 -.139E+01 -.314E+01 -.145E+01 0.138E+01 0.306E+01 0.298E-01 0.389E-01 0.116E-01 0.434E-04 0.118E-02 -.189E-02 0.285E+01 0.548E+00 -.231E+01 -.277E+01 -.526E+00 0.222E+01 -.275E-01 -.363E-01 0.472E-02 -.160E-02 -.151E-02 0.109E-02 0.483E+01 0.106E+00 0.972E+00 -.477E+01 -.161E+00 -.878E+00 0.916E-02 0.349E-01 -.460E-01 -.179E-02 -.421E-03 -.173E-02 -.133E+01 0.619E+00 -.785E+00 0.143E+01 -.652E+00 0.864E+00 0.103E-01 0.883E-01 0.153E-01 -.645E-03 -.137E-02 -.314E-02 -.167E+01 -.156E+01 -.255E+01 0.162E+01 0.159E+01 0.253E+01 -.203E-01 -.484E-01 0.338E-01 0.647E-03 -.196E-02 -.194E-02 0.462E+01 -.899E+00 0.352E+01 -.459E+01 0.952E+00 -.351E+01 0.209E-01 -.356E-01 0.302E-01 -.142E-02 0.228E-03 0.126E-02 -.427E+01 0.155E+01 0.314E+01 0.429E+01 -.155E+01 -.310E+01 -.349E-01 -.391E-01 0.770E-02 0.401E-03 0.324E-02 0.534E-03 ----------------------------------------------------------------------------------------------- -.190E+00 -.572E-01 0.140E+01 -.622E-14 -.866E-14 -.266E-14 0.192E+00 0.432E-01 -.140E+01 0.858E-04 -.819E-02 0.145E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39134 12.35315 6.14012 -0.011425 -0.029370 0.039695 14.48650 7.07329 9.79817 -0.018625 0.034103 0.076173 6.69305 5.37333 5.16050 -0.035412 -0.014354 0.015909 1.91713 3.37857 11.49870 0.012991 -0.039839 -0.053231 4.35283 1.07211 5.30305 -0.033314 -0.021374 -0.030350 7.65946 2.88051 10.58037 0.065684 0.035384 0.036263 4.77622 -0.85865 11.78511 -0.072447 0.025736 -0.098685 10.10148 0.08137 6.67853 0.032929 -0.067883 -0.003279 0.01971 8.50285 3.79021 0.029338 -0.029786 0.026665 2.81821 5.44307 4.29624 -0.008838 0.017203 -0.006421 1.16661 7.52823 3.47341 0.035481 -0.003266 -0.021502 8.05269 7.86675 1.73657 -0.045492 0.036698 -0.017033 5.70340 1.66771 4.85958 -0.030227 0.016490 -0.013215 11.93985 12.36480 11.62022 0.046708 -0.073385 0.031483 1.78912 8.44990 0.29097 -0.021082 0.161984 0.020905 4.58632 8.74157 4.05046 -0.048077 0.038096 -0.029163 3.68416 7.35049 8.34600 0.007514 -0.001313 0.027300 10.47805 8.93113 10.55923 -0.000590 -0.012610 -0.010290 14.29795 4.29817 5.37544 -0.002712 -0.023408 0.003466 13.11231 2.81091 8.60201 -0.056321 -0.019063 -0.061424 10.55925 5.01920 6.13234 -0.013229 0.026358 -0.003155 11.88928 3.17100 2.36169 -0.001645 -0.064212 -0.008606 -0.07996 11.01031 9.77357 -0.021030 0.026865 -0.067185 11.33996 5.19075 10.78759 0.046852 -0.014290 -0.083344 12.36224 8.21594 6.93555 0.061344 -0.020113 0.046322 6.90100 9.82194 8.25767 0.107914 0.054546 0.090594 7.78001 6.75518 8.92911 -0.064770 -0.021771 0.009909 12.66189 -0.78162 3.07787 0.045611 0.018543 0.038216 8.03931 1.77693 3.07663 -0.007130 -0.035970 0.043984 ----------------------------------------------------------------------------------- total drift: 0.001713 -0.022236 0.000679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.2219470745 eV energy without entropy= -20.6501668781 energy(sigma->0) = -21.03135368 d Force = 0.8133897E-01[ 0.865E-01, 0.762E-01] d Energy = 0.8096845E-01 0.371E-03 d Force =-0.1417366E+01[-0.147E+01,-0.136E+01] d Ewald =-0.1417552E+01 0.186E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.806E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 159.1622 eigenvalue spectrum of G is978.6050541.2698256.2498105.2368105.2368 54.1725 54.1725 35.6435 29.5028 21.7973 12.3899 12.3899 8.9989 12.6058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.9753598E-02 (-0.1003565E+01) number of electron 63.9999979 magnetization augmentation part -0.5478690 magnetization free energy = -0.212122030606E+02 energy without entropy= -0.206414515896E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.2584527E+00 (-0.7498244E-01) number of electron 63.9999979 magnetization augmentation part -0.6185021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0211 0.0211 free energy = -0.214706558025E+02 energy without entropy= -0.210228134739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) : 0.2663761E+00 (-0.5761859E-01) number of electron 63.9999980 magnetization augmentation part -0.6069867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0493 0.0783 0.0203 free energy = -0.212042797141E+02 energy without entropy= -0.206208695233E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4585706E-01 (-0.1347963E-01) number of electron 63.9999977 magnetization augmentation part -0.4949118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1080 0.2826 0.0232 0.0180 free energy = -0.212501367726E+02 energy without entropy= -0.206860620784E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 5) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3280221E-02 (-0.1426779E-01) number of electron 63.9999981 magnetization augmentation part -0.4109251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1176 0.3961 0.0357 0.0209 0.0178 free energy = -0.212468565513E+02 energy without entropy= -0.207392642894E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1054885E-01 (-0.7800739E-02) number of electron 63.9999978 magnetization augmentation part -0.6269345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1423 0.5464 0.1001 0.0273 0.0204 0.0173 free energy = -0.212363076983E+02 energy without entropy= -0.206574260395E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3278594E-02 (-0.7489948E-02) number of electron 63.9999981 magnetization augmentation part -0.5839134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1337 0.5952 0.1166 0.0288 0.0244 0.0173 0.0196 free energy = -0.212395862922E+02 energy without entropy= -0.206624354596E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 8) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) : 0.8819552E-02 (-0.5073291E-02) number of electron 63.9999980 magnetization augmentation part -0.5318080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1390 0.6355 0.1707 0.0809 0.0283 0.0173 0.0209 0.0194 free energy = -0.212307667397E+02 energy without entropy= -0.206638290489E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 9) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1731379E-02 (-0.1733844E-02) number of electron 63.9999979 magnetization augmentation part -0.5468152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1426 0.5961 0.2634 0.1208 0.0748 0.0283 0.0173 0.0211 0.0192 free energy = -0.212290353604E+02 energy without entropy= -0.206594021307E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 10) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4900153E-03 (-0.4652643E-03) number of electron 63.9999980 magnetization augmentation part -0.5480074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1748 0.5798 0.5798 0.1585 0.0961 0.0736 0.0282 0.0173 0.0211 0.0192 free energy = -0.212295253757E+02 energy without entropy= -0.206587342343E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2248114E-05 (-0.3187920E-03) number of electron 63.9999979 magnetization augmentation part -0.5474597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2276 0.8436 0.8436 0.2011 0.1376 0.0917 0.0720 0.0282 0.0173 0.0211 0.0192 free energy = -0.212295231276E+02 energy without entropy= -0.206588596372E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1383464E-03 (-0.2392104E-03) number of electron 63.9999979 magnetization augmentation part -0.5481213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2578 1.0316 1.0316 0.2616 0.1582 0.1117 0.0826 0.0729 0.0282 0.0173 0.0211 0.0192 free energy = -0.212293847813E+02 energy without entropy= -0.206588496163E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1018380E-03 (-0.1415948E-03) number of electron 63.9999979 magnetization augmentation part -0.5523878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2925 1.2437 1.2437 0.3695 0.1854 0.1367 0.0926 0.0796 0.0724 0.0282 0.0173 0.0211 0.0192 free energy = -0.212292829432E+02 energy without entropy= -0.206564498396E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3808259E-05 (-0.9488158E-04) number of electron 63.9999979 magnetization augmentation part -0.5534233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3091 1.7776 1.0097 0.4329 0.2040 0.1485 0.1201 0.0282 0.0173 0.0211 0.0192 0.0915 0.0729 0.0750 free energy = -0.212292791349E+02 energy without entropy= -0.206565491806E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 15) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1581893E-04 (-0.6129629E-04) number of electron 63.9999979 magnetization augmentation part -0.5538560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3135 1.9732 0.9570 0.4902 0.2503 0.1698 0.1366 0.0282 0.0173 0.0192 0.0211 0.0979 0.0812 0.0760 0.0712 free energy = -0.212292949539E+02 energy without entropy= -0.206567332668E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1792188E-04 (-0.4507466E-04) number of electron 63.9999979 magnetization augmentation part -0.5538429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3190 2.0659 0.9150 0.5306 0.3840 0.1961 0.1570 0.1326 0.0282 0.0173 0.0211 0.0192 0.0935 0.0808 0.0737 0.0706 free energy = -0.212292770320E+02 energy without entropy= -0.206566821988E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 17) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) : 0.4292442E-06 (-0.1766674E-04) number of electron 63.9999979 magnetization augmentation part -0.5524997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3303 2.1349 0.7909 0.7909 0.5072 0.2252 0.1745 0.1348 0.1213 0.0282 0.0173 0.0192 0.0211 0.0939 0.0812 0.0733 0.0705 free energy = -0.212292766028E+02 energy without entropy= -0.206568196529E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2385883E-05 (-0.1100278E-04) number of electron 63.9999979 magnetization augmentation part -0.5524050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3540 2.2371 1.0050 1.0050 0.5073 0.2565 0.1976 0.1456 0.1456 0.0282 0.0173 0.0211 0.0192 0.1142 0.0927 0.0811 0.0734 0.0705 free energy = -0.212292789886E+02 energy without entropy= -0.206571709250E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 19) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.6498958E-06 (-0.5899455E-05) number of electron 63.9999979 magnetization augmentation part -0.5524050 magnetization free energy = -0.212292783387E+02 energy without entropy= -0.206573844636E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8057 2 -74.0091 3 -73.9820 4 -96.2035 5 -95.6828 6 -96.1172 7 -96.1020 8 -96.3363 9 -95.7005 10 -78.8814 11 -40.8199 12 -40.5148 13 -41.0938 14 -40.5994 15 -40.2585 16 -40.4563 17 -40.5862 18 -40.7017 19 -40.7392 20 -40.6008 21 -40.6798 22 -40.6179 23 -40.6496 24 -40.6625 25 -40.5015 26 -40.2748 27 -40.6565 28 -40.3711 29 -40.1232 E-fermi : -4.7850 XC(G=0): -3.4192 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6334 2.00000 2 -16.2697 2.00000 3 -16.2623 2.00000 4 -16.2172 2.00000 5 -12.5959 2.00000 6 -12.4089 2.00000 7 -11.7271 2.00000 8 -11.7209 2.00000 9 -11.6602 2.00000 10 -11.5970 2.00000 11 -7.2435 2.00000 12 -7.0433 2.00000 13 -5.3038 2.00151 14 -5.2463 2.00527 15 -5.2021 2.01202 16 -5.0911 2.05257 17 -5.0746 2.05981 18 -5.0542 2.06711 19 -5.0385 2.07038 20 -5.0066 2.06601 21 -4.9541 2.00163 22 -4.9406 1.96845 23 -4.9217 1.90788 24 -4.8857 1.74372 25 -4.8851 1.74056 26 -4.8669 1.63267 27 -4.8542 1.54865 28 -4.8447 1.48109 29 -4.8147 1.24800 30 -4.8112 1.21963 31 -4.8037 1.15706 32 -4.7972 1.10307 33 -4.7773 0.93483 34 -4.7639 0.82237 35 -4.7592 0.78324 36 -4.7458 0.67486 37 -4.7225 0.49835 38 -4.7047 0.37711 39 -4.6951 0.31741 40 -4.6833 0.25031 41 -4.6666 0.16693 42 -4.6594 0.13551 43 -4.6477 0.08971 44 -4.6320 0.03883 45 -4.6171 0.00102 46 -4.6006 -0.03016 47 -4.5804 -0.05470 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6333 2.00000 2 -16.2697 2.00000 3 -16.2623 2.00000 4 -16.2172 2.00000 5 -12.5959 2.00000 6 -12.4089 2.00000 7 -11.7271 2.00000 8 -11.7208 2.00000 9 -11.6602 2.00000 10 -11.5971 2.00000 11 -7.2434 2.00000 12 -7.0432 2.00000 13 -5.3269 2.00086 14 -5.2573 2.00421 15 -5.1384 2.03146 16 -5.1352 2.03276 17 -5.0956 2.05049 18 -5.0446 2.06943 19 -5.0326 2.07086 20 -4.9723 2.03442 21 -4.9470 1.98514 22 -4.9304 1.93773 23 -4.9221 1.90937 24 -4.9021 1.82645 25 -4.8740 1.67663 26 -4.8682 1.64066 27 -4.8459 1.48990 28 -4.8355 1.41229 29 -4.8225 1.31074 30 -4.8053 1.17065 31 -4.8037 1.15738 32 -4.7886 1.02989 33 -4.7737 0.90437 34 -4.7573 0.76797 35 -4.7526 0.72929 36 -4.7405 0.63316 37 -4.7357 0.59632 38 -4.7259 0.52279 39 -4.7093 0.40717 40 -4.7001 0.34801 41 -4.6709 0.18729 42 -4.6646 0.15823 43 -4.6311 0.03639 44 -4.6212 0.01047 45 -4.6148 -0.00404 46 -4.6018 -0.02813 47 -4.5859 -0.04930 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6333 2.00000 2 -16.2697 2.00000 3 -16.2623 2.00000 4 -16.2172 2.00000 5 -12.5959 2.00000 6 -12.4089 2.00000 7 -11.7270 2.00000 8 -11.7209 2.00000 9 -11.6602 2.00000 10 -11.5970 2.00000 11 -7.2435 2.00000 12 -7.0432 2.00000 13 -5.3019 2.00158 14 -5.2327 2.00687 15 -5.1782 2.01782 16 -5.1620 2.02279 17 -5.0824 2.05648 18 -5.0604 2.06516 19 -5.0277 2.07087 20 -4.9816 2.04649 21 -4.9621 2.01757 22 -4.9392 1.96430 23 -4.9021 1.82665 24 -4.8858 1.74430 25 -4.8818 1.72224 26 -4.8651 1.62146 27 -4.8590 1.58093 28 -4.8348 1.40731 29 -4.8223 1.30956 30 -4.8119 1.22545 31 -4.7980 1.10957 32 -4.7836 0.98823 33 -4.7752 0.91735 34 -4.7631 0.81576 35 -4.7489 0.70006 36 -4.7301 0.55389 37 -4.7256 0.52116 38 -4.7179 0.46563 39 -4.7121 0.42582 40 -4.6837 0.25237 41 -4.6744 0.20410 42 -4.6599 0.13779 43 -4.6341 0.04484 44 -4.6259 0.02224 45 -4.6193 0.00595 46 -4.6180 0.00299 47 -4.5711 -0.06187 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2697 2.00000 3 -16.2623 2.00000 4 -16.2172 2.00000 5 -12.5959 2.00000 6 -12.4089 2.00000 7 -11.7270 2.00000 8 -11.7208 2.00000 9 -11.6602 2.00000 10 -11.5971 2.00000 11 -7.2434 2.00000 12 -7.0432 2.00000 13 -5.3161 2.00112 14 -5.2538 2.00452 15 -5.1903 2.01468 16 -5.1293 2.03526 17 -5.0604 2.06518 18 -5.0467 2.06899 19 -5.0329 2.07085 20 -4.9881 2.05329 21 -4.9548 2.00307 22 -4.9299 1.93607 23 -4.9069 1.84855 24 -4.8880 1.75621 25 -4.8688 1.64440 26 -4.8574 1.57045 27 -4.8478 1.50305 28 -4.8284 1.35730 29 -4.8199 1.28985 30 -4.8071 1.18521 31 -4.8045 1.16360 32 -4.7820 0.97435 33 -4.7814 0.96966 34 -4.7684 0.85981 35 -4.7611 0.79939 36 -4.7414 0.64061 37 -4.7320 0.56815 38 -4.7189 0.47294 39 -4.7097 0.40977 40 -4.7031 0.36726 41 -4.6804 0.23482 42 -4.6576 0.12798 43 -4.6448 0.07942 44 -4.6353 0.04872 45 -4.6251 0.02019 46 -4.5853 -0.04994 47 -4.5701 -0.06251 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.696 -0.322 -0.011 -0.009 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.005 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.017 0.027 0.013 -0.001 -0.001 -0.000 -0.009 0.005 0.027 1.000 -0.009 -0.001 -0.002 0.001 0.017 -0.011 0.013 -0.009 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.002 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.63422 -182.55044 -343.76984 -37.28608 -11.77546 1.38414 Hartree 326.53780 395.62275 261.08613 -26.79419 -11.42068 11.04806 E(xc) -193.35416 -193.25704 -193.39413 0.01449 -0.07018 -0.02702 Local -720.90085 -846.31883 -539.09530 67.75702 23.63148 -3.99272 n-local 173.63418 167.87576 163.73864 -1.45859 0.23098 -3.92151 augment -34.85767 -33.56771 -32.37662 0.30788 -0.00466 1.02242 Kinetic 668.03873 668.72168 664.46318 -2.90724 0.74396 -4.96278 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.0668956 -18.0045402 -13.8786692 -0.3667078 1.3354477 0.5505833 in kB -11.9175999 -13.3548455 -10.2944857 -0.2720051 0.9905666 0.4083945 external PRESSURE = -11.8556437 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.102E+01 -.433E+01 -.116E+02 0.127E+01 0.439E+01 0.115E+00 -.269E+00 -.425E-01 0.475E-02 -.663E-02 0.380E-02 0.101E+02 -.138E+01 -.397E+01 -.102E+02 0.151E+01 0.373E+01 0.130E+00 -.123E+00 0.334E+00 0.247E-02 0.123E-01 -.247E-02 -.295E+02 -.832E+01 -.102E+01 0.295E+02 0.865E+01 0.881E+00 -.150E-01 -.336E+00 0.155E+00 0.151E-01 -.184E-02 0.261E-02 0.102E+01 0.527E+01 0.171E+01 -.122E+01 -.509E+01 -.144E+01 0.196E+00 -.194E+00 -.320E+00 0.275E-03 0.240E-03 -.386E-02 0.504E+01 0.168E+02 -.611E+01 -.779E+01 -.185E+02 0.770E+01 0.266E+01 0.173E+01 -.161E+01 0.861E-03 -.445E-02 0.600E-02 -.682E+01 -.190E+01 -.450E+01 0.692E+01 0.186E+01 0.429E+01 -.604E-01 0.340E-01 0.271E+00 0.300E-02 0.304E-02 -.414E-02 -.696E+01 0.397E+01 0.150E+01 0.718E+01 -.427E+01 -.119E+01 -.261E+00 0.356E+00 -.406E+00 -.237E-02 -.471E-02 -.289E-02 0.193E+01 0.341E+01 0.569E+00 -.190E+01 -.328E+01 -.531E+00 -.190E-01 -.178E+00 -.527E-01 -.435E-04 -.541E-03 -.478E-03 0.308E+02 -.160E+02 0.349E+01 -.334E+02 0.177E+02 -.248E+01 0.263E+01 -.170E+01 -.960E+00 -.221E-02 0.256E-02 0.515E-02 0.229E+01 0.680E+01 0.402E+01 -.197E+01 -.652E+01 -.378E+01 -.311E+00 -.268E+00 -.252E+00 0.399E-02 -.858E-03 0.862E-02 -.799E+01 0.615E+01 0.759E+01 0.103E+02 -.809E+01 -.824E+01 -.228E+01 0.193E+01 0.621E+00 -.288E-02 0.375E-02 -.806E-04 -.296E+01 -.106E+01 0.151E+01 0.293E+01 0.108E+01 -.151E+01 -.168E-01 0.246E-01 -.196E-01 0.450E-03 -.138E-02 0.174E-02 -.192E+02 -.339E+01 0.571E+01 0.218E+02 0.457E+01 -.660E+01 -.258E+01 -.114E+01 0.858E+00 -.456E-02 -.234E-02 0.298E-02 0.154E+01 0.204E+00 -.109E+01 -.148E+01 -.277E+00 0.115E+01 -.170E-01 0.786E-02 -.147E-01 0.111E-02 -.131E-02 -.235E-02 -.155E+01 -.167E+01 0.137E+01 0.151E+01 0.177E+01 -.142E+01 0.118E-01 0.446E-01 0.552E-01 -.800E-03 0.126E-02 -.130E-02 -.476E+01 -.438E+01 0.118E+01 0.474E+01 0.430E+01 -.119E+01 -.248E-01 0.105E+00 -.214E-01 0.924E-03 0.222E-02 0.155E-02 -.233E+01 -.139E+01 -.302E+01 0.234E+01 0.138E+01 0.300E+01 0.970E-03 0.214E-02 0.387E-01 -.596E-03 0.248E-02 -.118E-03 0.190E+01 -.621E+00 -.205E+01 -.189E+01 0.584E+00 0.205E+01 -.186E-01 0.276E-01 -.555E-02 0.165E-02 -.593E-03 -.162E-02 0.592E+01 0.567E+00 0.224E+00 -.591E+01 -.615E+00 -.199E+00 -.146E-01 0.205E-01 -.198E-01 -.237E-02 0.149E-03 0.141E-02 0.266E+01 0.585E-01 -.192E+01 -.270E+01 -.369E-01 0.186E+01 -.196E-01 -.266E-01 0.483E-02 -.775E-03 -.132E-02 -.254E-02 -.927E+00 -.585E+00 0.598E+00 0.930E+00 0.644E+00 -.601E+00 -.474E-02 -.267E-01 0.303E-02 -.124E-02 0.167E-03 -.298E-03 0.163E+01 -.404E+00 0.109E+01 -.164E+01 0.332E+00 -.110E+01 0.726E-02 -.147E-02 -.774E-02 -.162E-02 0.178E-02 0.225E-02 0.143E+01 -.138E+01 -.305E+01 -.148E+01 0.137E+01 0.298E+01 0.294E-01 0.387E-01 0.122E-01 0.267E-03 -.173E-02 -.278E-02 0.290E+01 0.504E+00 -.229E+01 -.282E+01 -.489E+00 0.220E+01 -.269E-01 -.367E-01 0.421E-02 -.117E-02 0.880E-03 -.111E-02 0.489E+01 0.345E-01 0.826E+00 -.483E+01 -.109E+00 -.754E+00 0.127E-01 0.321E-01 -.491E-01 -.644E-03 0.860E-03 0.101E-02 -.130E+01 0.547E+00 -.781E+00 0.141E+01 -.612E+00 0.860E+00 0.116E-01 0.845E-01 0.150E-01 -.164E-02 0.192E-02 -.252E-02 -.173E+01 -.146E+01 -.259E+01 0.167E+01 0.153E+01 0.255E+01 -.208E-01 -.418E-01 0.317E-01 0.752E-03 -.130E-02 -.182E-02 0.466E+01 -.878E+00 0.356E+01 -.463E+01 0.931E+00 -.355E+01 0.213E-01 -.368E-01 0.305E-01 -.258E-03 -.136E-02 0.161E-02 -.427E+01 0.153E+01 0.312E+01 0.430E+01 -.154E+01 -.308E+01 -.344E-01 -.393E-01 0.859E-02 -.687E-03 0.138E-02 0.178E-02 ----------------------------------------------------------------------------------------------- -.113E+00 -.339E-01 0.134E+01 0.240E-13 0.422E-14 0.000E+00 0.103E+00 0.203E-01 -.134E+01 0.118E-01 0.460E-02 0.101E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39556 12.35734 6.10905 -0.007660 -0.029255 0.020400 14.49627 7.04996 9.81024 -0.001856 0.017504 0.091798 6.68079 5.37289 5.16115 -0.051496 -0.013943 0.013215 1.91291 3.39430 11.50464 0.003632 -0.016296 -0.055276 4.34503 1.08224 5.30100 -0.085224 -0.032251 -0.012382 7.65627 2.87166 10.58870 0.049226 -0.000100 0.051092 4.79520 -0.84301 11.79073 -0.047674 0.050212 -0.099401 10.09409 0.08717 6.66612 0.018359 -0.049447 -0.016085 0.01187 8.49847 3.80729 -0.012194 -0.009608 0.060975 2.82648 5.43661 4.29923 0.009246 0.008805 -0.004499 1.16178 7.53622 3.46986 0.047147 -0.010901 -0.026278 8.04859 7.87022 1.73418 -0.046234 0.038172 -0.018446 5.69666 1.66555 4.85756 0.015494 0.037549 -0.033801 11.92232 12.38341 11.65304 0.043874 -0.066447 0.042180 1.78782 8.45559 0.28988 -0.029936 0.145523 0.004010 4.58443 8.74034 4.04778 -0.045775 0.032494 -0.029413 3.68748 7.35383 8.34674 0.006898 -0.004486 0.026782 10.48517 8.94138 10.56101 -0.003234 -0.009564 -0.005502 14.28942 4.29599 5.37563 -0.006270 -0.026741 0.006548 13.11090 2.82445 8.60437 -0.059086 -0.005980 -0.054893 10.55969 5.02188 6.13287 -0.002370 0.033395 -0.000768 11.89288 3.15906 2.35911 -0.000982 -0.072023 -0.016099 -0.09291 11.01301 9.78035 -0.018707 0.025033 -0.056593 11.34220 5.17722 10.77426 0.057402 -0.020324 -0.089196 12.39271 8.17575 6.89852 0.071908 -0.041540 0.023672 6.92088 9.80985 8.26363 0.119036 0.021975 0.091261 7.76498 6.77538 8.92220 -0.072534 0.025442 -0.005488 12.66962 -0.78609 3.08759 0.052655 0.014613 0.042872 8.04029 1.76823 3.08019 -0.003641 -0.041812 0.049316 ----------------------------------------------------------------------------------- total drift: 0.001991 -0.008957 0.011519 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.2292783387 eV energy without entropy= -20.6573844636 energy(sigma->0) = -21.03864705 d Force = 0.7388287E-02[ 0.122E-01, 0.257E-02] d Energy = 0.7331264E-02 0.570E-04 d Force =-0.8612524E+00[-0.895E+00,-0.828E+00] d Ewald =-0.8612785E+00 0.261E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.829E-02 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 94.3955 eigenvalue spectrum of G is526.4381147.9761131.3629131.3629 48.3868 48.3868 31.9519 14.1853 14.1853 20.9190 7.3423 10.2491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2504992E+00 (-0.5647065E+01) number of electron 64.0000011 magnetization augmentation part -0.5542713 magnetization free energy = -0.209787797736E+02 energy without entropy= -0.203999340679E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.7491136E+00 (-0.2991728E+00) number of electron 64.0000006 magnetization augmentation part -0.2750482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0523 0.0523 free energy = -0.217278933484E+02 energy without entropy= -0.213150940372E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 3) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) : 0.4904999E+00 (-0.1048539E+00) number of electron 64.0000016 magnetization augmentation part -0.5346505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0710 0.1159 0.0261 free energy = -0.212373934188E+02 energy without entropy= -0.207618897774E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 4) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1234653E-01 (-0.1080851E+00) number of electron 64.0000008 magnetization augmentation part -0.8450326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1083 0.2705 0.0355 0.0189 free energy = -0.212497399519E+02 energy without entropy= -0.206917290015E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1343489E+00 (-0.6159090E-01) number of electron 64.0000006 magnetization augmentation part -0.5568252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1328 0.4117 0.0695 0.0312 0.0189 free energy = -0.211153910892E+02 energy without entropy= -0.205438079366E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 6) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.1103396E+00 (-0.5556889E-01) number of electron 64.0000023 magnetization augmentation part -0.2631499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1412 0.5297 0.0989 0.0343 0.0245 0.0184 free energy = -0.212257306572E+02 energy without entropy= -0.207874334681E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 7) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.1037264E+00 (-0.3791929E-01) number of electron 64.0000006 magnetization augmentation part -0.6341361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1450 0.5856 0.1353 0.0739 0.0338 0.0184 0.0229 free energy = -0.211220042710E+02 energy without entropy= -0.205186756199E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 8) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3231480E-01 (-0.2281125E-01) number of electron 64.0000016 magnetization augmentation part -0.5636238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1324 0.5961 0.1574 0.0789 0.0343 0.0237 0.0189 0.0179 free energy = -0.211543190702E+02 energy without entropy= -0.206126419262E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 9) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) : 0.5932202E-01 (-0.1640508E-01) number of electron 64.0000009 magnetization augmentation part -0.5272481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1424 0.4515 0.3869 0.1295 0.0777 0.0338 0.0232 0.0187 0.0181 free energy = -0.210949970499E+02 energy without entropy= -0.205217092347E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1224260E-01 (-0.4429839E-02) number of electron 64.0000012 magnetization augmentation part -0.5331895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1759 0.5855 0.5855 0.1432 0.0998 0.0751 0.0338 0.0233 0.0187 0.0180 free energy = -0.211072396497E+02 energy without entropy= -0.205367643612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.9069541E-03 (-0.2825034E-02) number of electron 64.0000010 magnetization augmentation part -0.5350195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2348 0.8839 0.8839 0.1900 0.1397 0.0837 0.0731 0.0338 0.0233 0.0187 0.0180 free energy = -0.211063326956E+02 energy without entropy= -0.205300309434E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 12) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5684180E-03 (-0.1639024E-02) number of electron 64.0000011 magnetization augmentation part -0.5446262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2915 1.2131 1.2131 0.2471 0.1613 0.1241 0.0809 0.0727 0.0338 0.0233 0.0187 0.0180 free energy = -0.211057642776E+02 energy without entropy= -0.205264585284E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5138673E-03 (-0.1158812E-02) number of electron 64.0000010 magnetization augmentation part -0.5507993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3013 1.4419 1.2145 0.2789 0.1888 0.1321 0.1129 0.0808 0.0723 0.0338 0.0233 0.0187 0.0180 free energy = -0.211052504103E+02 energy without entropy= -0.205294795482E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2287333E-03 (-0.6406495E-03) number of electron 64.0000010 magnetization augmentation part -0.5620953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3103 1.7868 1.0669 0.3341 0.2445 0.1421 0.1257 0.0893 0.0789 0.0724 0.0338 0.0233 0.0187 0.0180 free energy = -0.211050216770E+02 energy without entropy= -0.205202481466E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1236653E-03 (-0.4171116E-03) number of electron 64.0000010 magnetization augmentation part -0.5578240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3175 1.9465 1.0293 0.4326 0.2884 0.1538 0.1538 0.1160 0.0827 0.0759 0.0721 0.0338 0.0233 0.0180 0.0187 free energy = -0.211048980117E+02 energy without entropy= -0.205244969302E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 16) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1319828E-03 (-0.2429773E-03) number of electron 64.0000010 magnetization augmentation part -0.5613857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3340 2.1415 0.9605 0.6180 0.3668 0.2010 0.1646 0.1262 0.1069 0.0829 0.0753 0.0722 0.0338 0.0233 0.0180 0.0187 free energy = -0.211050299945E+02 energy without entropy= -0.205230171660E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1149812E-03 (-0.1768002E-03) number of electron 64.0000010 magnetization augmentation part -0.5532811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3461 2.2789 0.8524 0.8524 0.4364 0.2373 0.1803 0.1458 0.1275 0.0338 0.0233 0.0187 0.0180 0.1014 0.0830 0.0722 0.0755 free energy = -0.211049150133E+02 energy without entropy= -0.205250234976E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 18) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.6140792E-04 (-0.8215934E-04) number of electron 64.0000010 magnetization augmentation part -0.5520923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3472 2.3389 0.8906 0.8906 0.4780 0.2687 0.2026 0.1451 0.1451 0.0338 0.0233 0.0180 0.0187 0.1167 0.1017 0.0828 0.0722 0.0752 free energy = -0.211048536054E+02 energy without entropy= -0.205253576313E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 19) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3387340E-04 (-0.4118102E-04) number of electron 64.0000010 magnetization augmentation part -0.5516835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3632 2.4105 0.9555 0.9555 0.6316 0.3634 0.2432 0.1693 0.1570 0.1264 0.0338 0.0233 0.0180 0.0187 0.1063 0.0952 0.0830 0.0722 0.0753 free energy = -0.211048874787E+02 energy without entropy= -0.205253508601E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 20) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) : 0.2346858E-04 (-0.1735963E-04) number of electron 64.0000010 magnetization augmentation part -0.5514514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3718 2.4651 1.0393 1.0393 0.6733 0.4002 0.2695 0.2069 0.1695 0.1514 0.0338 0.0233 0.0180 0.0187 0.1275 0.1044 0.0722 0.0753 0.0829 0.0937 free energy = -0.211048640102E+02 energy without entropy= -0.205256617818E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) : 0.1947195E-05 (-0.6623965E-05) number of electron 64.0000010 magnetization augmentation part -0.5514514 magnetization free energy = -0.211048620630E+02 energy without entropy= -0.205260369976E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8056 2 -74.0067 3 -73.9825 4 -96.2030 5 -95.6766 6 -96.1076 7 -96.1038 8 -96.3292 9 -95.7214 10 -78.8792 11 -40.8367 12 -40.5198 13 -41.0744 14 -40.5987 15 -40.2566 16 -40.4626 17 -40.6007 18 -40.6975 19 -40.7316 20 -40.6032 21 -40.6863 22 -40.6206 23 -40.6437 24 -40.6624 25 -40.5083 26 -40.2864 27 -40.6538 28 -40.3674 29 -40.1316 E-fermi : -4.7860 XC(G=0): -3.4218 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6323 2.00000 2 -16.2706 2.00000 3 -16.2631 2.00000 4 -16.2178 2.00000 5 -12.5817 2.00000 6 -12.4295 2.00000 7 -11.7261 2.00000 8 -11.7220 2.00000 9 -11.6572 2.00000 10 -11.5979 2.00000 11 -7.2368 2.00000 12 -7.0603 2.00000 13 -5.2986 2.00174 14 -5.2367 2.00648 15 -5.1920 2.01448 16 -5.0890 2.05396 17 -5.0686 2.06257 18 -5.0480 2.06892 19 -5.0375 2.07060 20 -5.0060 2.06530 21 -4.9491 1.98797 22 -4.9389 1.96089 23 -4.9222 1.90629 24 -4.8879 1.75046 25 -4.8809 1.71196 26 -4.8668 1.62600 27 -4.8570 1.56126 28 -4.8498 1.51098 29 -4.8177 1.26475 30 -4.8117 1.21610 31 -4.8058 1.16664 32 -4.7976 1.09780 33 -4.7808 0.95628 34 -4.7643 0.81769 35 -4.7608 0.78875 36 -4.7481 0.68614 37 -4.7230 0.49502 38 -4.7079 0.39185 39 -4.6959 0.31690 40 -4.6879 0.27060 41 -4.6689 0.17347 42 -4.6579 0.12550 43 -4.6504 0.09605 44 -4.6330 0.03897 45 -4.6162 -0.00309 46 -4.6024 -0.02881 47 -4.5751 -0.05981 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6322 2.00000 2 -16.2705 2.00000 3 -16.2631 2.00000 4 -16.2178 2.00000 5 -12.5816 2.00000 6 -12.4295 2.00000 7 -11.7261 2.00000 8 -11.7220 2.00000 9 -11.6572 2.00000 10 -11.5979 2.00000 11 -7.2368 2.00000 12 -7.0603 2.00000 13 -5.3165 2.00114 14 -5.2500 2.00498 15 -5.1417 2.03054 16 -5.1286 2.03596 17 -5.0855 2.05552 18 -5.0457 2.06940 19 -5.0312 2.07092 20 -4.9697 2.02902 21 -4.9457 1.97945 22 -4.9302 1.93405 23 -4.9181 1.89080 24 -4.9001 1.81265 25 -4.8712 1.65349 26 -4.8695 1.64283 27 -4.8473 1.49259 28 -4.8336 1.39067 29 -4.8236 1.31252 30 -4.8063 1.17132 31 -4.8049 1.15927 32 -4.7893 1.02846 33 -4.7763 0.91850 34 -4.7603 0.78428 35 -4.7536 0.73025 36 -4.7397 0.61961 37 -4.7377 0.60460 38 -4.7271 0.52468 39 -4.7106 0.40927 40 -4.6992 0.33692 41 -4.6729 0.19245 42 -4.6652 0.15671 43 -4.6312 0.03394 44 -4.6268 0.02205 45 -4.6128 -0.01006 46 -4.6008 -0.03118 47 -4.5898 -0.04609 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6322 2.00000 2 -16.2705 2.00000 3 -16.2631 2.00000 4 -16.2178 2.00000 5 -12.5816 2.00000 6 -12.4295 2.00000 7 -11.7261 2.00000 8 -11.7220 2.00000 9 -11.6572 2.00000 10 -11.5979 2.00000 11 -7.2368 2.00000 12 -7.0602 2.00000 13 -5.2943 2.00192 14 -5.2227 2.00845 15 -5.1707 2.02029 16 -5.1597 2.02388 17 -5.0816 2.05724 18 -5.0554 2.06703 19 -5.0232 2.07044 20 -4.9803 2.04390 21 -4.9574 2.00642 22 -4.9376 1.95719 23 -4.9008 1.81625 24 -4.8868 1.74451 25 -4.8815 1.71535 26 -4.8655 1.61782 27 -4.8570 1.56136 28 -4.8359 1.40816 29 -4.8271 1.33965 30 -4.8141 1.23564 31 -4.7984 1.10529 32 -4.7879 1.01603 33 -4.7784 0.93611 34 -4.7632 0.80874 35 -4.7491 0.69402 36 -4.7307 0.55177 37 -4.7253 0.51213 38 -4.7220 0.48799 39 -4.7121 0.41963 40 -4.6862 0.26116 41 -4.6766 0.21029 42 -4.6646 0.15369 43 -4.6347 0.04393 44 -4.6299 0.03019 45 -4.6214 0.00864 46 -4.6181 0.00107 47 -4.5647 -0.06589 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6321 2.00000 2 -16.2705 2.00000 3 -16.2631 2.00000 4 -16.2177 2.00000 5 -12.5816 2.00000 6 -12.4295 2.00000 7 -11.7261 2.00000 8 -11.7220 2.00000 9 -11.6572 2.00000 10 -11.5979 2.00000 11 -7.2368 2.00000 12 -7.0602 2.00000 13 -5.3048 2.00151 14 -5.2468 2.00531 15 -5.1840 2.01650 16 -5.1317 2.03463 17 -5.0623 2.06484 18 -5.0456 2.06941 19 -5.0227 2.07037 20 -4.9889 2.05315 21 -4.9520 1.99463 22 -4.9288 1.92947 23 -4.9044 1.83272 24 -4.8840 1.72923 25 -4.8676 1.63101 26 -4.8581 1.56835 27 -4.8474 1.49395 28 -4.8267 1.33694 29 -4.8181 1.26791 30 -4.8087 1.19108 31 -4.8033 1.14590 32 -4.7840 0.98364 33 -4.7837 0.98066 34 -4.7696 0.86219 35 -4.7638 0.81348 36 -4.7400 0.62240 37 -4.7358 0.58965 38 -4.7183 0.46234 39 -4.7124 0.42174 40 -4.7058 0.37816 41 -4.6792 0.22389 42 -4.6591 0.13020 43 -4.6459 0.08004 44 -4.6354 0.04594 45 -4.6279 0.02480 46 -4.5884 -0.04762 47 -4.5736 -0.06084 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.697 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003 -0.322 0.041 0.009 0.006 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.017 0.026 0.013 -0.001 -0.001 -0.000 -0.010 0.006 0.026 1.001 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.013 -0.009 1.029 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.53752 -186.05182 -343.41241 -37.39212 -12.06952 1.39039 Hartree 327.39750 392.13132 260.55338 -26.46893 -11.41909 10.65171 E(xc) -193.35520 -193.25275 -193.38806 0.01697 -0.06888 -0.02058 Local -721.84851 -839.04814 -539.28846 67.65751 24.05152 -3.54729 n-local 173.56504 167.85025 163.90972 -1.59889 0.13118 -3.95505 augment -34.83015 -33.54635 -32.42261 0.34295 0.01614 1.03493 Kinetic 668.32735 668.48537 664.64445 -2.94565 0.69965 -5.14107 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8121964 -17.9628175 -13.9346907 -0.3881626 1.3410035 0.4130383 in kB -11.7286771 -13.3238977 -10.3360396 -0.2879191 0.9946877 0.3063707 external PRESSURE = -11.7962048 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.850E+00 -.434E+01 -.116E+02 0.109E+01 0.442E+01 0.125E+00 -.269E+00 -.541E-01 -.448E-02 -.392E-03 -.132E-01 0.987E+01 -.139E+01 -.410E+01 -.999E+01 0.147E+01 0.389E+01 0.138E+00 -.443E-01 0.314E+00 -.175E-01 0.871E-02 -.104E-01 -.289E+02 -.844E+01 -.879E+00 0.288E+02 0.876E+01 0.756E+00 0.243E-01 -.339E+00 0.141E+00 0.543E-02 0.623E-02 -.679E-02 0.140E+01 0.537E+01 0.255E+01 -.162E+01 -.521E+01 -.235E+01 0.222E+00 -.176E+00 -.241E+00 0.170E-03 0.419E-02 0.921E-02 0.556E+01 0.167E+02 -.689E+01 -.834E+01 -.184E+02 0.856E+01 0.272E+01 0.166E+01 -.168E+01 0.147E-01 -.100E-01 -.582E-02 -.672E+01 -.189E+01 -.450E+01 0.682E+01 0.187E+01 0.430E+01 -.338E-01 0.245E-01 0.245E+00 -.615E-02 -.653E-02 -.137E-02 -.683E+01 0.399E+01 0.218E+01 0.701E+01 -.427E+01 -.203E+01 -.245E+00 0.337E+00 -.232E+00 0.102E-01 -.129E-01 0.192E-01 0.119E+01 0.362E+01 0.407E+00 -.111E+01 -.353E+01 -.398E+00 -.704E-01 -.136E+00 -.115E-01 -.844E-02 -.561E-03 -.732E-04 0.305E+02 -.163E+02 0.401E+01 -.332E+02 0.181E+02 -.301E+01 0.263E+01 -.179E+01 -.932E+00 0.242E-02 -.828E-03 -.102E-01 0.237E+01 0.636E+01 0.358E+01 -.207E+01 -.607E+01 -.330E+01 -.313E+00 -.312E+00 -.293E+00 0.146E-01 0.181E-01 -.692E-02 -.789E+01 0.643E+01 0.705E+01 0.102E+02 -.840E+01 -.763E+01 -.227E+01 0.196E+01 0.557E+00 -.957E-03 0.341E-02 -.212E-02 -.298E+01 -.107E+01 0.157E+01 0.295E+01 0.108E+01 -.157E+01 -.183E-01 0.257E-01 -.199E-01 -.241E-02 0.399E-02 -.131E-02 -.190E+02 -.329E+01 0.589E+01 0.216E+02 0.442E+01 -.681E+01 -.256E+01 -.111E+01 0.892E+00 0.665E-02 -.191E-02 -.193E-02 0.135E+01 0.297E+00 -.119E+01 -.129E+01 -.364E+00 0.123E+01 -.200E-01 0.662E-02 -.175E-01 -.161E-03 -.464E-02 0.169E-02 -.156E+01 -.162E+01 0.150E+01 0.152E+01 0.172E+01 -.154E+01 0.103E-01 0.420E-01 0.551E-01 -.191E-02 0.188E-02 0.639E-03 -.456E+01 -.432E+01 0.104E+01 0.454E+01 0.426E+01 -.105E+01 -.232E-01 0.106E+00 -.246E-01 0.780E-03 0.260E-02 -.281E-02 -.228E+01 -.140E+01 -.306E+01 0.229E+01 0.141E+01 0.305E+01 0.134E-02 0.467E-02 0.370E-01 -.147E-03 0.182E-03 0.194E-03 0.179E+01 -.608E+00 -.201E+01 -.178E+01 0.573E+00 0.201E+01 -.195E-01 0.284E-01 -.518E-02 0.155E-02 0.216E-03 0.107E-02 0.586E+01 0.643E+00 0.173E+00 -.585E+01 -.685E+00 -.154E+00 -.151E-01 0.220E-01 -.219E-01 -.105E-02 0.186E-02 -.620E-03 0.257E+01 0.123E+00 -.192E+01 -.260E+01 -.118E+00 0.188E+01 -.169E-01 -.266E-01 0.697E-02 -.136E-02 0.295E-02 -.313E-03 -.100E+01 -.559E+00 0.529E+00 0.101E+01 0.626E+00 -.536E+00 -.420E-02 -.270E-01 0.265E-02 0.128E-02 0.233E-03 0.239E-03 0.153E+01 -.295E+00 0.103E+01 -.155E+01 0.240E+00 -.105E+01 0.786E-02 -.265E-03 -.878E-02 0.109E-02 -.110E-02 0.554E-03 0.133E+01 -.136E+01 -.305E+01 -.138E+01 0.135E+01 0.297E+01 0.297E-01 0.371E-01 0.125E-01 -.252E-02 -.564E-02 0.400E-02 0.265E+01 0.365E+00 -.225E+01 -.259E+01 -.365E+00 0.217E+01 -.287E-01 -.364E-01 0.486E-02 0.344E-02 0.575E-02 -.814E-03 0.474E+01 -.739E-01 0.823E+00 -.469E+01 -.728E-02 -.752E+00 0.115E-01 0.320E-01 -.462E-01 0.271E-02 -.118E-02 0.401E-02 -.129E+01 0.473E+00 -.930E+00 0.140E+01 -.543E+00 0.992E+00 0.130E-01 0.842E-01 0.135E-01 0.120E-02 0.326E-03 0.211E-02 -.168E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.255E+01 -.220E-01 -.445E-01 0.316E-01 0.646E-04 0.352E-02 0.116E-02 0.454E+01 -.864E+00 0.347E+01 -.451E+01 0.914E+00 -.346E+01 0.222E-01 -.357E-01 0.299E-01 0.620E-03 -.680E-03 -.374E-02 -.436E+01 0.153E+01 0.319E+01 0.439E+01 -.153E+01 -.315E+01 -.358E-01 -.402E-01 0.833E-02 -.910E-03 -.314E-02 0.108E-02 ----------------------------------------------------------------------------------------------- -.278E+00 -.205E-01 0.127E+01 0.799E-14 0.151E-13 -.355E-14 0.254E+00 -.115E-01 -.124E+01 0.190E-01 0.146E-01 -.232E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38776 12.37624 6.10067 -0.006628 -0.030482 0.018349 14.49447 7.03756 9.74439 0.006619 0.045740 0.088664 6.72760 5.37757 5.13733 -0.034222 -0.014702 0.011322 1.94189 3.38141 11.58652 0.005197 -0.015322 -0.039701 4.37954 1.08175 5.32409 -0.039096 -0.021755 -0.023915 7.59926 2.85266 10.54661 0.062273 0.001702 0.040413 4.85098 -0.89525 11.91953 -0.052376 0.043945 -0.061555 10.06161 0.13988 6.68971 0.002093 -0.042435 -0.002735 -0.00472 8.50750 3.77985 0.005950 -0.030518 0.059328 2.84226 5.42823 4.29239 0.002167 -0.002352 -0.016496 1.14056 7.52801 3.47614 0.043761 -0.005393 -0.023118 8.08978 7.84617 1.73889 -0.050520 0.043768 -0.020830 5.73152 1.65470 4.85900 -0.021991 0.019092 -0.025698 11.87166 12.44437 11.60299 0.034717 -0.064310 0.025243 1.82920 8.34790 0.26672 -0.034211 0.144091 0.012204 4.61832 8.72970 4.06139 -0.039820 0.040724 -0.044991 3.67585 7.38248 8.31206 0.009031 0.008727 0.022230 10.48793 8.96919 10.57913 -0.005364 -0.005626 -0.002806 14.28708 4.32824 5.37209 -0.007206 -0.017352 -0.003636 13.14884 2.81879 8.66795 -0.053503 -0.018502 -0.037101 10.58170 5.02423 6.12816 -0.000748 0.041210 -0.004183 11.88091 3.22067 2.33133 -0.005164 -0.056063 -0.028616 -0.08432 11.01119 9.79707 -0.018220 0.019080 -0.062194 11.30264 5.17456 10.84417 0.041318 -0.030210 -0.071318 12.31621 8.19826 6.88860 0.066406 -0.049769 0.029234 6.84951 9.76704 8.18893 0.123535 0.015069 0.077345 7.81333 6.75240 8.92310 -0.074442 0.008161 -0.004354 12.61905 -0.79282 3.05932 0.053221 0.015019 0.039374 8.03899 1.79625 3.05881 -0.012780 -0.041537 0.049540 ----------------------------------------------------------------------------------- total drift: -0.004778 -0.017382 0.004357 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1048620630 eV energy without entropy= -20.5260369976 energy(sigma->0) = -20.91192037 d Force =-0.1237511E+00[-0.116E+00,-0.132E+00] d Energy =-0.1244163E+00 0.665E-03 d Force = 0.3045888E+01[ 0.288E+01, 0.321E+01] d Ewald = 0.3047240E+01-0.135E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.711E-02 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 118.1640 eigenvalue spectrum of G is872.2280100.8086 84.2663 84.2663 47.1746 39.7509 23.5096 15.1367 15.1367 8.7634 8.7634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5887170E-02 (-0.3363322E-01) number of electron 64.0000009 magnetization augmentation part -0.5525737 magnetization free energy = -0.210989768405E+02 energy without entropy= -0.205203135326E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.6122588E-02 (-0.2184475E-02) number of electron 64.0000008 magnetization augmentation part -0.5143973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0275 0.0275 free energy = -0.211050994284E+02 energy without entropy= -0.205319728344E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) : 0.5333831E-02 (-0.2074064E-02) number of electron 64.0000010 magnetization augmentation part -0.5449894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0615 0.1047 0.0184 free energy = -0.210997655971E+02 energy without entropy= -0.205250585632E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1174106E-02 (-0.1095513E-02) number of electron 64.0000008 magnetization augmentation part -0.5897400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0730 0.1749 0.0268 0.0174 free energy = -0.211009397033E+02 energy without entropy= -0.205134273908E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 5) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) : 0.1708461E-02 (-0.5118925E-03) number of electron 64.0000009 magnetization augmentation part -0.5526272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0772 0.2102 0.0556 0.0172 0.0258 free energy = -0.210992312420E+02 energy without entropy= -0.205202362256E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9137209E-03 (-0.3114728E-03) number of electron 64.0000009 magnetization augmentation part -0.5393440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1128 0.3829 0.1163 0.0283 0.0171 0.0195 free energy = -0.211001449629E+02 energy without entropy= -0.205248655180E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 7) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.5321267E-03 (-0.2705854E-03) number of electron 64.0000009 magnetization augmentation part -0.5514984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1291 0.5161 0.1320 0.0629 0.0275 0.0170 0.0192 free energy = -0.210996128363E+02 energy without entropy= -0.205213933412E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 8) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.7351091E-03 (-0.3009994E-03) number of electron 64.0000008 magnetization augmentation part -0.5681253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1369 0.6413 0.1500 0.0846 0.0276 0.0198 0.0170 0.0177 free energy = -0.211003479454E+02 energy without entropy= -0.205142722802E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 9) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) : 0.1182224E-02 (-0.2253295E-03) number of electron 64.0000009 magnetization augmentation part -0.5501556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1494 0.6636 0.2327 0.1390 0.0782 0.0276 0.0195 0.0170 0.0176 free energy = -0.210991657214E+02 energy without entropy= -0.205208282662E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3718148E-03 (-0.3880667E-04) number of electron 64.0000009 magnetization augmentation part -0.5511929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1886 0.6379 0.6379 0.1474 0.1150 0.0773 0.0276 0.0196 0.0170 0.0176 free energy = -0.210995375362E+02 energy without entropy= -0.205212084887E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 11) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.2143787E-04 (-0.2717055E-04) number of electron 64.0000009 magnetization augmentation part -0.5523204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2451 0.9518 0.9518 0.1590 0.1413 0.0902 0.0753 0.0276 0.0196 0.0170 0.0176 free energy = -0.210995589740E+02 energy without entropy= -0.205198184014E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 12) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.1207198E-04 (-0.1710162E-04) number of electron 64.0000009 magnetization augmentation part -0.5510561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2943 1.4688 1.0450 0.2121 0.1584 0.1156 0.0821 0.0733 0.0276 0.0196 0.0170 0.0176 free energy = -0.210995469021E+02 energy without entropy= -0.205207257178E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1613125E-04 (-0.7227005E-05) number of electron 64.0000009 magnetization augmentation part -0.5513925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3118 1.8473 0.9786 0.2428 0.1899 0.1370 0.1109 0.0805 0.0724 0.0276 0.0196 0.0170 0.0176 free energy = -0.210995307708E+02 energy without entropy= -0.205208494684E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 14) --------------------------------------- eigenvalue-minimisations : 275 total energy-change (2. order) : 0.3271980E-05 (-0.2544974E-05) number of electron 64.0000009 magnetization augmentation part -0.5513925 magnetization free energy = -0.210995274988E+02 energy without entropy= -0.205205586558E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8060 2 -74.0084 3 -73.9843 4 -96.2052 5 -95.6756 6 -96.1073 7 -96.1042 8 -96.3289 9 -95.7235 10 -78.8804 11 -40.8340 12 -40.5205 13 -41.0745 14 -40.5996 15 -40.2565 16 -40.4677 17 -40.6032 18 -40.6991 19 -40.7338 20 -40.6037 21 -40.6848 22 -40.6216 23 -40.6438 24 -40.6641 25 -40.5071 26 -40.2858 27 -40.6542 28 -40.3655 29 -40.1361 E-fermi : -4.7865 XC(G=0): -3.4218 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2713 2.00000 3 -16.2638 2.00000 4 -16.2181 2.00000 5 -12.5807 2.00000 6 -12.4297 2.00000 7 -11.7261 2.00000 8 -11.7225 2.00000 9 -11.6573 2.00000 10 -11.5980 2.00000 11 -7.2365 2.00000 12 -7.0610 2.00000 13 -5.2981 2.00178 14 -5.2363 2.00661 15 -5.1921 2.01460 16 -5.0894 2.05400 17 -5.0697 2.06237 18 -5.0480 2.06903 19 -5.0372 2.07067 20 -5.0072 2.06561 21 -4.9492 1.98673 22 -4.9394 1.96090 23 -4.9226 1.90583 24 -4.8878 1.74712 25 -4.8813 1.71110 26 -4.8677 1.62821 27 -4.8579 1.56356 28 -4.8503 1.51078 29 -4.8185 1.26698 30 -4.8120 1.21379 31 -4.8064 1.16759 32 -4.7983 1.09928 33 -4.7814 0.95644 34 -4.7649 0.81820 35 -4.7613 0.78858 36 -4.7485 0.68458 37 -4.7235 0.49510 38 -4.7083 0.39108 39 -4.6962 0.31521 40 -4.6885 0.27090 41 -4.6695 0.17356 42 -4.6585 0.12578 43 -4.6512 0.09702 44 -4.6331 0.03776 45 -4.6171 -0.00229 46 -4.6029 -0.02873 47 -4.5755 -0.05991 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2713 2.00000 3 -16.2638 2.00000 4 -16.2181 2.00000 5 -12.5807 2.00000 6 -12.4297 2.00000 7 -11.7261 2.00000 8 -11.7224 2.00000 9 -11.6573 2.00000 10 -11.5981 2.00000 11 -7.2365 2.00000 12 -7.0610 2.00000 13 -5.3160 2.00117 14 -5.2500 2.00504 15 -5.1420 2.03064 16 -5.1291 2.03598 17 -5.0851 2.05593 18 -5.0463 2.06939 19 -5.0314 2.07092 20 -4.9702 2.02892 21 -4.9461 1.97899 22 -4.9304 1.93283 23 -4.9186 1.89055 24 -4.9010 1.81443 25 -4.8717 1.65362 26 -4.8695 1.63954 27 -4.8479 1.49329 28 -4.8343 1.39190 29 -4.8244 1.31411 30 -4.8071 1.17343 31 -4.8057 1.16153 32 -4.7898 1.02819 33 -4.7770 0.91930 34 -4.7608 0.78416 35 -4.7542 0.73072 36 -4.7402 0.61953 37 -4.7380 0.60266 38 -4.7274 0.52330 39 -4.7108 0.40752 40 -4.7000 0.33805 41 -4.6734 0.19231 42 -4.6658 0.15700 43 -4.6316 0.03337 44 -4.6271 0.02141 45 -4.6137 -0.00927 46 -4.6013 -0.03136 47 -4.5904 -0.04596 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2713 2.00000 3 -16.2638 2.00000 4 -16.2181 2.00000 5 -12.5807 2.00000 6 -12.4297 2.00000 7 -11.7261 2.00000 8 -11.7224 2.00000 9 -11.6573 2.00000 10 -11.5980 2.00000 11 -7.2365 2.00000 12 -7.0609 2.00000 13 -5.2938 2.00197 14 -5.2224 2.00859 15 -5.1705 2.02052 16 -5.1601 2.02391 17 -5.0822 2.05722 18 -5.0559 2.06704 19 -5.0238 2.07044 20 -4.9810 2.04406 21 -4.9574 2.00530 22 -4.9378 1.95616 23 -4.9013 1.81605 24 -4.8872 1.74388 25 -4.8819 1.71429 26 -4.8660 1.61729 27 -4.8576 1.56139 28 -4.8362 1.40629 29 -4.8282 1.34468 30 -4.8147 1.23580 31 -4.7991 1.10608 32 -4.7884 1.01638 33 -4.7790 0.93642 34 -4.7636 0.80768 35 -4.7497 0.69466 36 -4.7309 0.54904 37 -4.7259 0.51198 38 -4.7228 0.49006 39 -4.7125 0.41839 40 -4.6866 0.26046 41 -4.6773 0.21118 42 -4.6655 0.15535 43 -4.6353 0.04413 44 -4.6305 0.03034 45 -4.6219 0.00855 46 -4.6187 0.00118 47 -4.5661 -0.06545 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6325 2.00000 2 -16.2713 2.00000 3 -16.2638 2.00000 4 -16.2180 2.00000 5 -12.5807 2.00000 6 -12.4297 2.00000 7 -11.7261 2.00000 8 -11.7224 2.00000 9 -11.6573 2.00000 10 -11.5980 2.00000 11 -7.2365 2.00000 12 -7.0609 2.00000 13 -5.3041 2.00155 14 -5.2469 2.00536 15 -5.1839 2.01669 16 -5.1322 2.03466 17 -5.0631 2.06475 18 -5.0461 2.06943 19 -5.0223 2.07023 20 -4.9893 2.05306 21 -4.9526 1.99495 22 -4.9293 1.92943 23 -4.9048 1.83210 24 -4.8841 1.72666 25 -4.8677 1.62858 26 -4.8587 1.56885 27 -4.8482 1.49581 28 -4.8275 1.33884 29 -4.8186 1.26759 30 -4.8094 1.19223 31 -4.8036 1.14437 32 -4.7847 0.98503 33 -4.7838 0.97725 34 -4.7700 0.86064 35 -4.7642 0.81265 36 -4.7405 0.62202 37 -4.7366 0.59160 38 -4.7189 0.46224 39 -4.7134 0.42447 40 -4.7063 0.37807 41 -4.6799 0.22455 42 -4.6600 0.13167 43 -4.6464 0.07981 44 -4.6354 0.04429 45 -4.6284 0.02473 46 -4.5890 -0.04753 47 -4.5741 -0.06086 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.343 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.178 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.178 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.697 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003 -0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000 -0.011 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000 -0.010 0.006 0.027 1.000 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.013 -0.009 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.73931 -185.96600 -343.30230 -37.40219 -12.14869 1.28950 Hartree 327.06220 392.27529 260.72339 -26.50174 -11.44587 10.55854 E(xc) -193.35090 -193.24838 -193.38412 0.01676 -0.06886 -0.01994 Local -721.29789 -839.27494 -539.60368 67.72819 24.18972 -3.32423 n-local 173.57268 167.83799 163.91753 -1.59901 0.11478 -3.97280 augment -34.83372 -33.54676 -32.42644 0.34335 0.01945 1.03980 Kinetic 668.31474 668.47304 664.67393 -2.94952 0.69976 -5.16532 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8029258 -17.9804626 -13.9324014 -0.3641660 1.3602906 0.4055560 in kB -11.7218007 -13.3369859 -10.3343415 -0.2701197 1.0089938 0.3008207 external PRESSURE = -11.7977094 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.875E+00 -.431E+01 -.116E+02 0.112E+01 0.439E+01 0.124E+00 -.274E+00 -.515E-01 -.144E-01 -.263E-02 -.604E-02 0.991E+01 -.138E+01 -.416E+01 -.100E+02 0.146E+01 0.392E+01 0.145E+00 -.419E-01 0.322E+00 -.266E-01 0.136E-01 0.106E-02 -.289E+02 -.844E+01 -.838E+00 0.288E+02 0.876E+01 0.710E+00 0.236E-01 -.337E+00 0.142E+00 0.199E-01 0.393E-02 -.351E-02 0.141E+01 0.536E+01 0.248E+01 -.161E+01 -.520E+01 -.227E+01 0.217E+00 -.176E+00 -.263E+00 -.675E-02 0.893E-03 0.165E-02 0.556E+01 0.167E+02 -.688E+01 -.833E+01 -.183E+02 0.856E+01 0.272E+01 0.166E+01 -.170E+01 0.483E-02 -.304E-02 -.742E-04 -.677E+01 -.192E+01 -.457E+01 0.684E+01 0.189E+01 0.436E+01 -.259E-01 0.173E-01 0.256E+00 0.119E-01 0.247E-02 -.501E-02 -.683E+01 0.399E+01 0.219E+01 0.703E+01 -.428E+01 -.200E+01 -.257E+00 0.347E+00 -.258E+00 0.112E-01 -.119E-01 0.623E-02 0.119E+01 0.363E+01 0.420E+00 -.112E+01 -.353E+01 -.419E+00 -.762E-01 -.151E+00 -.179E-02 0.390E-02 -.170E-03 0.296E-03 0.305E+02 -.162E+02 0.408E+01 -.331E+02 0.180E+02 -.310E+01 0.264E+01 -.179E+01 -.919E+00 -.124E-01 0.482E-02 -.256E-02 0.244E+01 0.634E+01 0.365E+01 -.213E+01 -.603E+01 -.337E+01 -.308E+00 -.315E+00 -.292E+00 -.365E-03 0.383E-02 -.299E-02 -.790E+01 0.646E+01 0.701E+01 0.102E+02 -.842E+01 -.759E+01 -.227E+01 0.196E+01 0.552E+00 -.193E-02 0.136E-02 -.172E-02 -.298E+01 -.108E+01 0.158E+01 0.295E+01 0.109E+01 -.158E+01 -.183E-01 0.257E-01 -.198E-01 0.173E-02 0.138E-02 -.515E-03 -.190E+02 -.328E+01 0.593E+01 0.216E+02 0.440E+01 -.685E+01 -.256E+01 -.111E+01 0.896E+00 0.583E-03 -.878E-03 0.162E-02 0.135E+01 0.290E+00 -.122E+01 -.130E+01 -.359E+00 0.126E+01 -.198E-01 0.629E-02 -.176E-01 -.570E-03 -.281E-02 -.122E-03 -.156E+01 -.161E+01 0.147E+01 0.152E+01 0.171E+01 -.152E+01 0.103E-01 0.423E-01 0.546E-01 -.325E-02 0.245E-02 0.154E-02 -.455E+01 -.433E+01 0.104E+01 0.453E+01 0.427E+01 -.106E+01 -.231E-01 0.106E+00 -.248E-01 0.288E-02 0.864E-03 -.256E-02 -.229E+01 -.141E+01 -.307E+01 0.230E+01 0.141E+01 0.305E+01 0.142E-02 0.425E-02 0.372E-01 0.867E-03 0.911E-03 -.311E-03 0.179E+01 -.603E+00 -.202E+01 -.178E+01 0.568E+00 0.202E+01 -.196E-01 0.283E-01 -.531E-02 -.410E-03 -.750E-03 0.149E-02 0.586E+01 0.642E+00 0.182E+00 -.585E+01 -.682E+00 -.165E+00 -.154E-01 0.216E-01 -.218E-01 -.427E-02 0.407E-03 0.949E-03 0.258E+01 0.115E+00 -.193E+01 -.261E+01 -.109E+00 0.189E+01 -.166E-01 -.266E-01 0.690E-02 -.428E-02 0.309E-03 -.281E-02 -.102E+01 -.573E+00 0.525E+00 0.102E+01 0.636E+00 -.534E+00 -.451E-02 -.280E-01 0.267E-02 0.938E-03 0.945E-03 0.791E-03 0.154E+01 -.292E+00 0.104E+01 -.155E+01 0.237E+00 -.106E+01 0.813E-02 -.291E-03 -.803E-02 -.850E-03 0.166E-03 0.176E-02 0.133E+01 -.137E+01 -.306E+01 -.138E+01 0.135E+01 0.299E+01 0.297E-01 0.369E-01 0.125E-01 -.363E-02 -.245E-02 0.465E-03 0.266E+01 0.369E+00 -.225E+01 -.259E+01 -.364E+00 0.218E+01 -.284E-01 -.358E-01 0.478E-02 -.949E-03 0.246E-02 -.159E-02 0.475E+01 -.504E-01 0.820E+00 -.470E+01 -.254E-01 -.745E+00 0.118E-01 0.327E-01 -.462E-01 -.142E-02 -.158E-02 0.186E-03 -.130E+01 0.487E+00 -.939E+00 0.140E+01 -.554E+00 0.100E+01 0.134E-01 0.848E-01 0.135E-01 0.458E-02 0.228E-03 0.544E-03 -.169E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.256E+01 -.219E-01 -.445E-01 0.316E-01 0.391E-02 0.593E-03 0.808E-03 0.456E+01 -.884E+00 0.347E+01 -.452E+01 0.933E+00 -.346E+01 0.233E-01 -.360E-01 0.293E-01 -.121E-02 -.142E-02 0.406E-03 -.436E+01 0.153E+01 0.319E+01 0.438E+01 -.153E+01 -.315E+01 -.358E-01 -.405E-01 0.848E-02 0.176E-02 -.120E-02 0.153E-02 ----------------------------------------------------------------------------------------------- -.258E+00 -.104E-02 0.127E+01 -.151E-13 -.666E-14 -.622E-14 0.272E+00 -.323E-01 -.126E+01 -.144E-01 0.128E-01 -.849E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.38770 12.37391 6.10415 -0.007178 -0.032037 0.020835 14.49721 7.03812 9.74016 0.009373 0.047126 0.090781 6.72839 5.37905 5.13684 -0.033417 -0.013919 0.011372 1.93956 3.38206 11.58286 0.006060 -0.016093 -0.044375 4.37997 1.08229 5.32712 -0.037548 -0.019840 -0.022333 7.59448 2.84882 10.54118 0.061452 -0.002234 0.043068 4.84693 -0.89385 11.92239 -0.050596 0.046269 -0.065172 10.06320 0.14296 6.69633 -0.003298 -0.045216 -0.000450 -0.00866 8.51171 3.77990 0.008980 -0.034240 0.061283 2.84180 5.42780 4.29382 0.002779 -0.002614 -0.015476 1.13724 7.53126 3.47836 0.037492 0.001015 -0.022174 8.09083 7.84396 1.74112 -0.050486 0.042642 -0.019351 5.73193 1.65377 4.85948 -0.023167 0.017250 -0.024752 11.87268 12.44419 11.59631 0.034606 -0.065129 0.022457 1.83081 8.34369 0.26470 -0.034031 0.144570 0.009610 4.62064 8.72700 4.06336 -0.039340 0.040872 -0.045024 3.67682 7.37878 8.31181 0.008325 0.008376 0.022589 10.48593 8.96673 10.57729 -0.006138 -0.006951 -0.003834 14.28742 4.32725 5.37328 -0.008555 -0.017643 -0.003764 13.15400 2.81894 8.66954 -0.051918 -0.019113 -0.036792 10.58082 5.01760 6.12681 -0.003362 0.036689 -0.005576 11.88078 3.22299 2.33719 -0.005178 -0.054130 -0.025279 -0.08178 11.00853 9.79675 -0.018625 0.018286 -0.063431 11.30182 5.17650 10.84657 0.041229 -0.027672 -0.070614 12.31453 8.20757 6.88827 0.067993 -0.043967 0.028886 6.84718 9.77000 8.18327 0.124677 0.018674 0.075713 7.81545 6.75249 8.92302 -0.073541 0.007086 -0.004223 12.61990 -0.79408 3.05676 0.056650 0.013089 0.036842 8.04180 1.79888 3.05829 -0.013239 -0.041142 0.049183 ----------------------------------------------------------------------------------- total drift: -0.000985 -0.020479 0.001480 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0995274988 eV energy without entropy= -20.5205586558 energy(sigma->0) = -20.90653788 d Force =-0.5301613E-02[-0.518E-02,-0.542E-02] d Energy =-0.5334564E-02 0.330E-04 d Force = 0.5854690E-02[ 0.446E-02, 0.725E-02] d Ewald = 0.5854480E-02 0.210E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.712E-02 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 115.9016 eigenvalue spectrum of G is872.6532117.6551117.6551 67.2640 67.2640 56.3700 24.3085 18.8598 18.8598 7.1035 11.4130 11.4130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4690519E-03 (-0.4833457E-01) number of electron 64.0000009 magnetization augmentation part -0.5507954 magnetization free energy = -0.210990617189E+02 energy without entropy= -0.205196390978E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1248579E-01 (-0.4361129E-02) number of electron 64.0000010 magnetization augmentation part -0.5772283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0232 0.0232 free energy = -0.211115475129E+02 energy without entropy= -0.205301486527E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) : 0.1323963E-01 (-0.4110223E-02) number of electron 64.0000009 magnetization augmentation part -0.5511529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0744 0.1303 0.0186 free energy = -0.210983078782E+02 energy without entropy= -0.205218709504E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 4) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3317743E-02 (-0.1124129E-02) number of electron 64.0000011 magnetization augmentation part -0.5362518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0725 0.1751 0.0244 0.0180 free energy = -0.211016256216E+02 energy without entropy= -0.205315462640E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 5) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) : 0.1641530E-02 (-0.7816605E-03) number of electron 64.0000008 magnetization augmentation part -0.5551346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1160 0.3391 0.0880 0.0172 0.0198 free energy = -0.210999840915E+02 energy without entropy= -0.205178248279E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3232314E-03 (-0.3577067E-03) number of electron 64.0000009 magnetization augmentation part -0.5597650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1248 0.4284 0.1051 0.0536 0.0197 0.0171 free energy = -0.211003073229E+02 energy without entropy= -0.205196398939E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 7) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.7286696E-03 (-0.3722896E-03) number of electron 64.0000009 magnetization augmentation part -0.5387118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1379 0.5523 0.1423 0.0743 0.0171 0.0196 0.0216 free energy = -0.211010359926E+02 energy without entropy= -0.205225763286E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 8) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.7138801E-03 (-0.4146110E-03) number of electron 64.0000010 magnetization augmentation part -0.5281037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1322 0.5992 0.1598 0.0789 0.0322 0.0197 0.0171 0.0183 free energy = -0.211003221125E+02 energy without entropy= -0.205279435287E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 9) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.4301902E-03 (-0.1838932E-03) number of electron 64.0000009 magnetization augmentation part -0.5594298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1407 0.6230 0.2228 0.1234 0.0743 0.0277 0.0197 0.0171 0.0179 free energy = -0.210998919222E+02 energy without entropy= -0.205186261115E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1179054E-03 (-0.6462792E-04) number of electron 64.0000009 magnetization augmentation part -0.5509756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1733 0.5746 0.5746 0.1541 0.1017 0.0726 0.0276 0.0197 0.0171 0.0179 free energy = -0.211000098276E+02 energy without entropy= -0.205203032419E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 11) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.2246748E-04 (-0.3678721E-04) number of electron 64.0000009 magnetization augmentation part -0.5503400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2156 0.8046 0.8046 0.1754 0.1237 0.0933 0.0719 0.0277 0.0197 0.0171 0.0179 free energy = -0.211000322951E+02 energy without entropy= -0.205214116987E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 12) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) : 0.1664154E-04 (-0.1987251E-04) number of electron 64.0000009 magnetization augmentation part -0.5512416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2719 1.1204 1.1204 0.2454 0.1620 0.1075 0.0819 0.0713 0.0277 0.0197 0.0171 0.0179 free energy = -0.211000156535E+02 energy without entropy= -0.205208251537E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 13) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) : 0.2056248E-04 (-0.1052313E-04) number of electron 64.0000009 magnetization augmentation part -0.5510382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2971 1.6045 0.9743 0.2940 0.2006 0.1518 0.1054 0.0809 0.0712 0.0277 0.0197 0.0171 0.0179 free energy = -0.210999950911E+02 energy without entropy= -0.205206274008E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 14) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) : 0.1734126E-05 (-0.3528005E-05) number of electron 64.0000009 magnetization augmentation part -0.5510382 magnetization free energy = -0.210999933569E+02 energy without entropy= -0.205208984899E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8059 2 -74.0089 3 -73.9839 4 -96.2027 5 -95.6757 6 -96.1076 7 -96.1024 8 -96.3312 9 -95.7222 10 -78.8802 11 -40.8366 12 -40.5222 13 -41.0749 14 -40.6000 15 -40.2537 16 -40.4663 17 -40.6042 18 -40.6985 19 -40.7337 20 -40.6033 21 -40.6864 22 -40.6212 23 -40.6438 24 -40.6636 25 -40.5108 26 -40.2879 27 -40.6543 28 -40.3663 29 -40.1337 E-fermi : -4.7864 XC(G=0): -3.4217 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6328 2.00000 2 -16.2714 2.00000 3 -16.2636 2.00000 4 -16.2181 2.00000 5 -12.5810 2.00000 6 -12.4288 2.00000 7 -11.7269 2.00000 8 -11.7220 2.00000 9 -11.6569 2.00000 10 -11.5969 2.00000 11 -7.2366 2.00000 12 -7.0605 2.00000 13 -5.2988 2.00175 14 -5.2369 2.00650 15 -5.1917 2.01464 16 -5.0894 2.05392 17 -5.0691 2.06250 18 -5.0485 2.06890 19 -5.0375 2.07064 20 -5.0069 2.06552 21 -4.9496 1.98808 22 -4.9392 1.96069 23 -4.9227 1.90652 24 -4.8882 1.75011 25 -4.8815 1.71311 26 -4.8669 1.62408 27 -4.8574 1.56096 28 -4.8504 1.51207 29 -4.8182 1.26610 30 -4.8123 1.21790 31 -4.8059 1.16418 32 -4.7979 1.09717 33 -4.7811 0.95566 34 -4.7647 0.81753 35 -4.7611 0.78850 36 -4.7487 0.68785 37 -4.7236 0.49646 38 -4.7084 0.39243 39 -4.6966 0.31847 40 -4.6884 0.27107 41 -4.6695 0.17429 42 -4.6583 0.12559 43 -4.6508 0.09639 44 -4.6333 0.03873 45 -4.6162 -0.00377 46 -4.6030 -0.02842 47 -4.5751 -0.06002 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2714 2.00000 3 -16.2636 2.00000 4 -16.2181 2.00000 5 -12.5810 2.00000 6 -12.4288 2.00000 7 -11.7269 2.00000 8 -11.7219 2.00000 9 -11.6569 2.00000 10 -11.5970 2.00000 11 -7.2365 2.00000 12 -7.0605 2.00000 13 -5.3165 2.00115 14 -5.2503 2.00499 15 -5.1423 2.03043 16 -5.1286 2.03612 17 -5.0859 2.05550 18 -5.0465 2.06932 19 -5.0315 2.07092 20 -4.9697 2.02840 21 -4.9465 1.98042 22 -4.9305 1.93371 23 -4.9184 1.89057 24 -4.9003 1.81204 25 -4.8717 1.65446 26 -4.8700 1.64382 27 -4.8478 1.49357 28 -4.8342 1.39243 29 -4.8243 1.31470 30 -4.8062 1.16704 31 -4.8048 1.15539 32 -4.7896 1.02754 33 -4.7765 0.91658 34 -4.7605 0.78280 35 -4.7541 0.73129 36 -4.7404 0.62239 37 -4.7379 0.60282 38 -4.7274 0.52453 39 -4.7111 0.41010 40 -4.6997 0.33715 41 -4.6734 0.19277 42 -4.6656 0.15663 43 -4.6317 0.03431 44 -4.6279 0.02387 45 -4.6134 -0.00968 46 -4.6006 -0.03217 47 -4.5900 -0.04624 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2714 2.00000 3 -16.2636 2.00000 4 -16.2181 2.00000 5 -12.5810 2.00000 6 -12.4288 2.00000 7 -11.7269 2.00000 8 -11.7220 2.00000 9 -11.6569 2.00000 10 -11.5969 2.00000 11 -7.2366 2.00000 12 -7.0604 2.00000 13 -5.2944 2.00193 14 -5.2228 2.00850 15 -5.1714 2.02021 16 -5.1593 2.02416 17 -5.0819 2.05725 18 -5.0559 2.06699 19 -5.0240 2.07048 20 -4.9811 2.04440 21 -4.9575 2.00597 22 -4.9378 1.95662 23 -4.9014 1.81719 24 -4.8872 1.74484 25 -4.8820 1.71588 26 -4.8661 1.61872 27 -4.8570 1.55838 28 -4.8363 1.40814 29 -4.8278 1.34277 30 -4.8141 1.23191 31 -4.7989 1.10611 32 -4.7884 1.01701 33 -4.7786 0.93461 34 -4.7636 0.80878 35 -4.7496 0.69438 36 -4.7311 0.55155 37 -4.7259 0.51333 38 -4.7227 0.49035 39 -4.7124 0.41898 40 -4.6864 0.26022 41 -4.6768 0.20955 42 -4.6648 0.15286 43 -4.6351 0.04410 44 -4.6303 0.03045 45 -4.6217 0.00848 46 -4.6189 0.00210 47 -4.5678 -0.06453 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2714 2.00000 3 -16.2636 2.00000 4 -16.2181 2.00000 5 -12.5810 2.00000 6 -12.4288 2.00000 7 -11.7268 2.00000 8 -11.7219 2.00000 9 -11.6569 2.00000 10 -11.5970 2.00000 11 -7.2365 2.00000 12 -7.0604 2.00000 13 -5.3047 2.00152 14 -5.2467 2.00536 15 -5.1848 2.01639 16 -5.1318 2.03476 17 -5.0628 2.06479 18 -5.0465 2.06932 19 -5.0233 2.07039 20 -4.9896 2.05346 21 -4.9521 1.99414 22 -4.9291 1.92918 23 -4.9045 1.83142 24 -4.8843 1.72876 25 -4.8678 1.62999 26 -4.8586 1.56927 27 -4.8477 1.49305 28 -4.8274 1.33911 29 -4.8183 1.26645 30 -4.8090 1.18987 31 -4.8039 1.14752 32 -4.7842 0.98142 33 -4.7837 0.97784 34 -4.7699 0.86096 35 -4.7641 0.81315 36 -4.7406 0.62401 37 -4.7363 0.59111 38 -4.7191 0.46466 39 -4.7128 0.42166 40 -4.7062 0.37806 41 -4.6795 0.22322 42 -4.6587 0.12727 43 -4.6459 0.07866 44 -4.6358 0.04605 45 -4.6290 0.02673 46 -4.5890 -0.04745 47 -4.5744 -0.06051 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.465 total augmentation occupancy for first ion, spin component: 1 2.697 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003 -0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000 -0.011 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000 -0.010 0.006 0.027 1.000 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.013 -0.009 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.47933 -186.01220 -343.46501 -37.50668 -12.19308 1.34011 Hartree 327.51234 392.19179 260.42954 -26.55103 -11.51291 10.49178 E(xc) -193.34637 -193.24551 -193.37824 0.01689 -0.06891 -0.02161 Local -721.91826 -839.13659 -539.05653 67.91081 24.28919 -3.38025 n-local 173.44830 167.75636 163.78493 -1.61403 0.11216 -3.93604 augment -34.82049 -33.54255 -32.41304 0.34669 0.02081 1.03113 Kinetic 668.34765 668.53747 664.68446 -2.97354 0.69106 -5.11439 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7868695 -17.9819372 -13.9446064 -0.3708896 1.3383177 0.4107273 in kB -11.7098910 -13.3380797 -10.3433946 -0.2751069 0.9926955 0.3046565 external PRESSURE = -11.7971218 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.796E+00 -.434E+01 -.116E+02 0.103E+01 0.442E+01 0.125E+00 -.265E+00 -.578E-01 -.863E-02 0.346E-02 -.576E-02 0.984E+01 -.135E+01 -.419E+01 -.997E+01 0.145E+01 0.395E+01 0.127E+00 -.346E-01 0.306E+00 0.487E-02 -.200E-01 0.168E-01 -.288E+02 -.844E+01 -.849E+00 0.288E+02 0.877E+01 0.717E+00 0.263E-01 -.339E+00 0.143E+00 -.380E-02 -.127E-01 0.507E-03 0.144E+01 0.533E+01 0.255E+01 -.165E+01 -.516E+01 -.234E+01 0.225E+00 -.181E+00 -.256E+00 -.145E-02 -.630E-02 0.490E-02 0.554E+01 0.167E+02 -.685E+01 -.830E+01 -.184E+02 0.852E+01 0.272E+01 0.167E+01 -.169E+01 0.557E-03 0.481E-02 -.493E-02 -.676E+01 -.189E+01 -.454E+01 0.686E+01 0.188E+01 0.432E+01 -.349E-01 0.178E-01 0.261E+00 -.577E-02 -.608E-02 0.382E-02 -.680E+01 0.398E+01 0.219E+01 0.701E+01 -.431E+01 -.199E+01 -.249E+00 0.362E+00 -.264E+00 -.700E-02 0.161E-01 0.273E-02 0.122E+01 0.366E+01 0.400E+00 -.116E+01 -.357E+01 -.382E+00 -.461E-01 -.128E+00 -.265E-01 0.304E-03 0.274E-02 -.101E-02 0.305E+02 -.164E+02 0.407E+01 -.332E+02 0.181E+02 -.310E+01 0.263E+01 -.181E+01 -.906E+00 -.588E-02 0.260E-02 -.746E-02 0.235E+01 0.642E+01 0.358E+01 -.202E+01 -.609E+01 -.328E+01 -.313E+00 -.306E+00 -.296E+00 -.118E-01 -.230E-01 -.197E-01 -.784E+01 0.646E+01 0.700E+01 0.102E+02 -.843E+01 -.757E+01 -.227E+01 0.196E+01 0.548E+00 -.373E-02 0.154E-02 -.213E-02 -.298E+01 -.107E+01 0.158E+01 0.295E+01 0.109E+01 -.158E+01 -.185E-01 0.260E-01 -.201E-01 0.149E-03 0.521E-03 -.101E-02 -.190E+02 -.330E+01 0.589E+01 0.216E+02 0.443E+01 -.680E+01 -.256E+01 -.111E+01 0.891E+00 0.933E-03 0.151E-03 -.226E-02 0.135E+01 0.288E+00 -.120E+01 -.130E+01 -.363E+00 0.124E+01 -.197E-01 0.621E-02 -.172E-01 0.118E-02 0.222E-02 0.243E-02 -.156E+01 -.161E+01 0.152E+01 0.152E+01 0.172E+01 -.156E+01 0.911E-02 0.422E-01 0.562E-01 0.236E-03 -.437E-03 0.102E-02 -.456E+01 -.433E+01 0.104E+01 0.455E+01 0.427E+01 -.106E+01 -.235E-01 0.106E+00 -.248E-01 -.110E-02 0.162E-02 -.226E-02 -.227E+01 -.140E+01 -.307E+01 0.228E+01 0.141E+01 0.305E+01 0.165E-02 0.452E-02 0.371E-01 -.825E-03 -.213E-02 0.221E-02 0.180E+01 -.612E+00 -.201E+01 -.178E+01 0.576E+00 0.201E+01 -.196E-01 0.284E-01 -.509E-02 0.831E-03 0.980E-03 -.147E-03 0.586E+01 0.634E+00 0.180E+00 -.585E+01 -.673E+00 -.159E+00 -.153E-01 0.215E-01 -.218E-01 -.294E-04 -.166E-02 -.221E-02 0.256E+01 0.121E+00 -.195E+01 -.260E+01 -.115E+00 0.190E+01 -.176E-01 -.267E-01 0.624E-02 0.206E-02 0.350E-03 0.258E-02 -.101E+01 -.575E+00 0.526E+00 0.101E+01 0.642E+00 -.533E+00 -.437E-02 -.278E-01 0.279E-02 0.135E-02 -.223E-02 -.404E-03 0.153E+01 -.299E+00 0.105E+01 -.154E+01 0.245E+00 -.107E+01 0.817E-02 -.629E-03 -.816E-02 0.262E-02 -.159E-02 -.125E-02 0.133E+01 -.138E+01 -.304E+01 -.138E+01 0.136E+01 0.296E+01 0.296E-01 0.369E-01 0.130E-01 0.528E-03 0.339E-02 0.259E-02 0.265E+01 0.374E+00 -.225E+01 -.258E+01 -.365E+00 0.218E+01 -.282E-01 -.360E-01 0.448E-02 0.205E-02 -.234E-02 0.156E-02 0.475E+01 -.852E-01 0.847E+00 -.470E+01 0.240E-02 -.768E+00 0.121E-01 0.319E-01 -.457E-01 0.275E-03 0.132E-02 -.907E-03 -.133E+01 0.456E+00 -.919E+00 0.143E+01 -.533E+00 0.986E+00 0.122E-01 0.835E-01 0.148E-01 0.248E-02 0.376E-02 0.797E-03 -.169E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.255E+01 -.222E-01 -.441E-01 0.316E-01 0.114E-02 -.129E-02 0.103E-02 0.452E+01 -.848E+00 0.347E+01 -.450E+01 0.899E+00 -.346E+01 0.217E-01 -.347E-01 0.301E-01 0.167E-02 0.172E-02 -.133E-02 -.436E+01 0.153E+01 0.320E+01 0.438E+01 -.154E+01 -.316E+01 -.357E-01 -.407E-01 0.900E-02 0.373E-03 -.584E-03 -.151E-02 ----------------------------------------------------------------------------------------------- -.251E+00 0.144E-02 0.130E+01 -.142E-13 -.755E-14 -.533E-14 0.276E+00 0.149E-01 -.128E+01 -.264E-01 -.331E-01 -.114E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39052 12.37935 6.10100 -0.006341 -0.028710 0.017163 14.49206 7.03898 9.73813 0.001956 0.048700 0.084650 6.73030 5.37702 5.13603 -0.031703 -0.015091 0.011250 1.94359 3.37934 11.58668 0.008928 -0.018472 -0.041445 4.37953 1.08074 5.32504 -0.037827 -0.022392 -0.022207 7.59297 2.85148 10.54253 0.059733 -0.001530 0.044116 4.85172 -0.89370 11.91816 -0.047063 0.051239 -0.065482 10.06778 0.14702 6.68666 0.008712 -0.037654 -0.009900 -0.00293 8.50910 3.77605 0.013845 -0.033474 0.050472 2.84185 5.42972 4.29339 0.001137 -0.000435 -0.016562 1.14101 7.52616 3.47730 0.040551 -0.006312 -0.020083 8.09122 7.84448 1.74018 -0.050389 0.043357 -0.020582 5.73169 1.65418 4.86063 -0.022340 0.018538 -0.024075 11.87067 12.44514 11.60102 0.035211 -0.065541 0.024260 1.82836 8.34212 0.26925 -0.038203 0.143540 0.017442 4.61862 8.72817 4.06320 -0.040998 0.041568 -0.044464 3.67837 7.38235 8.31137 0.010359 0.009751 0.022047 10.48777 8.96921 10.57870 -0.005714 -0.005988 -0.002733 14.28786 4.32783 5.37464 -0.007536 -0.018871 -0.003642 13.14927 2.81837 8.66738 -0.055562 -0.019715 -0.039039 10.58131 5.02055 6.12725 -0.003034 0.037590 -0.005017 11.88114 3.22137 2.33619 -0.005164 -0.056004 -0.026443 -0.08366 11.00941 9.80096 -0.018673 0.017578 -0.060247 11.30127 5.17316 10.84448 0.042185 -0.028941 -0.071747 12.31563 8.20062 6.88959 0.069121 -0.049076 0.032517 6.84251 9.76486 8.18863 0.117072 0.010148 0.081744 7.81381 6.75274 8.92394 -0.075190 0.009709 -0.004471 12.61485 -0.79010 3.05957 0.049159 0.018448 0.040558 8.04028 1.79924 3.05899 -0.012235 -0.041960 0.051919 ----------------------------------------------------------------------------------- total drift: -0.001867 -0.016818 0.005290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0999933569 eV energy without entropy= -20.5208984899 energy(sigma->0) = -20.90696173 d Force = 0.4811054E-03[ 0.877E-03, 0.850E-04] d Energy = 0.4658581E-03 0.152E-04 d Force =-0.5106644E-01[-0.534E-01,-0.487E-01] d Ewald =-0.5106616E-01-0.279E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.706E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 130.7787 eigenvalue spectrum of G is889.8034408.1178 82.7386 82.7386 60.1812 60.1812 21.7710 21.7710 7.2934 12.2358 12.2358 21.1097 19.9452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5737606E-02 (-0.1699833E-01) number of electron 64.0000008 magnetization augmentation part -0.5523575 magnetization free energy = -0.210942574848E+02 energy without entropy= -0.205134353551E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4140713E-02 (-0.1387868E-02) number of electron 64.0000009 magnetization augmentation part -0.5281989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0402 0.0402 free energy = -0.210983981981E+02 energy without entropy= -0.205312340667E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) : 0.2177230E-02 (-0.1728649E-02) number of electron 64.0000008 magnetization augmentation part -0.5589857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0524 0.0853 0.0194 free energy = -0.210962209678E+02 energy without entropy= -0.205190983460E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 4) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) : 0.2210975E-02 (-0.6525785E-03) number of electron 64.0000009 magnetization augmentation part -0.5586200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0532 0.0995 0.0411 0.0189 free energy = -0.210940099930E+02 energy without entropy= -0.205133631058E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 5) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.6377561E-03 (-0.1276754E-03) number of electron 64.0000008 magnetization augmentation part -0.5487283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0832 0.2183 0.0739 0.0182 0.0224 free energy = -0.210946477492E+02 energy without entropy= -0.205132315982E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 6) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2134604E-03 (-0.1923734E-03) number of electron 64.0000009 magnetization augmentation part -0.5304324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0992 0.3500 0.0782 0.0305 0.0197 0.0176 free energy = -0.210948612096E+02 energy without entropy= -0.205214000109E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 7) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) : 0.3670504E-03 (-0.1445630E-03) number of electron 64.0000008 magnetization augmentation part -0.5562783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1275 0.5192 0.1077 0.0739 0.0273 0.0194 0.0174 free energy = -0.210944941591E+02 energy without entropy= -0.205128802989E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 8) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3609187E-03 (-0.1489828E-03) number of electron 64.0000009 magnetization augmentation part -0.5589685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1256 0.5941 0.1274 0.0750 0.0277 0.0198 0.0180 0.0170 free energy = -0.210948550778E+02 energy without entropy= -0.205129491738E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 9) --------------------------------------- eigenvalue-minimisations : 446 total energy-change (2. order) : 0.4652552E-03 (-0.1119839E-03) number of electron 64.0000008 magnetization augmentation part -0.5510344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1307 0.5706 0.1985 0.1201 0.0744 0.0277 0.0195 0.0179 0.0170 free energy = -0.210943898226E+02 energy without entropy= -0.205148018246E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 10) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1220000E-03 (-0.1429904E-04) number of electron 64.0000008 magnetization augmentation part -0.5521142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1477 0.4758 0.4758 0.1296 0.0916 0.0744 0.0277 0.0196 0.0179 0.0170 free energy = -0.210945118227E+02 energy without entropy= -0.205142405563E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 11) --------------------------------------- eigenvalue-minimisations : 387 total energy-change (2. order) : 0.3376702E-05 (-0.8323670E-05) number of electron 64.0000008 magnetization augmentation part -0.5521142 magnetization free energy = -0.210945084460E+02 energy without entropy= -0.205148137636E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8052 2 -74.0087 3 -73.9836 4 -96.2024 5 -95.6740 6 -96.1064 7 -96.1034 8 -96.3296 9 -95.7250 10 -78.8799 11 -40.8349 12 -40.5218 13 -41.0743 14 -40.5997 15 -40.2528 16 -40.4654 17 -40.6030 18 -40.6977 19 -40.7339 20 -40.6053 21 -40.6857 22 -40.6218 23 -40.6426 24 -40.6640 25 -40.5090 26 -40.2922 27 -40.6563 28 -40.3658 29 -40.1355 E-fermi : -4.7862 XC(G=0): -3.4218 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2712 2.00000 3 -16.2634 2.00000 4 -16.2178 2.00000 5 -12.5799 2.00000 6 -12.4307 2.00000 7 -11.7263 2.00000 8 -11.7218 2.00000 9 -11.6567 2.00000 10 -11.5971 2.00000 11 -7.2357 2.00000 12 -7.0616 2.00000 13 -5.2992 2.00172 14 -5.2374 2.00642 15 -5.1909 2.01480 16 -5.0892 2.05395 17 -5.0687 2.06259 18 -5.0482 2.06892 19 -5.0370 2.07066 20 -5.0069 2.06563 21 -4.9493 1.98798 22 -4.9388 1.96010 23 -4.9224 1.90635 24 -4.8879 1.74978 25 -4.8815 1.71366 26 -4.8665 1.62280 27 -4.8573 1.56164 28 -4.8503 1.51298 29 -4.8181 1.26637 30 -4.8122 1.21840 31 -4.8058 1.16535 32 -4.7977 1.09702 33 -4.7809 0.95568 34 -4.7643 0.81584 35 -4.7609 0.78801 36 -4.7487 0.68906 37 -4.7233 0.49570 38 -4.7083 0.39319 39 -4.6966 0.31975 40 -4.6885 0.27288 41 -4.6695 0.17521 42 -4.6581 0.12540 43 -4.6507 0.09634 44 -4.6331 0.03880 45 -4.6159 -0.00420 46 -4.6029 -0.02822 47 -4.5748 -0.06016 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6325 2.00000 2 -16.2712 2.00000 3 -16.2634 2.00000 4 -16.2178 2.00000 5 -12.5799 2.00000 6 -12.4307 2.00000 7 -11.7263 2.00000 8 -11.7217 2.00000 9 -11.6567 2.00000 10 -11.5972 2.00000 11 -7.2356 2.00000 12 -7.0615 2.00000 13 -5.3167 2.00114 14 -5.2504 2.00496 15 -5.1421 2.03047 16 -5.1281 2.03626 17 -5.0856 2.05555 18 -5.0462 2.06933 19 -5.0316 2.07091 20 -4.9694 2.02816 21 -4.9464 1.98060 22 -4.9302 1.93339 23 -4.9182 1.89014 24 -4.9001 1.81180 25 -4.8714 1.65360 26 -4.8699 1.64426 27 -4.8475 1.49308 28 -4.8339 1.39104 29 -4.8241 1.31496 30 -4.8060 1.16685 31 -4.8044 1.15343 32 -4.7894 1.02707 33 -4.7763 0.91612 34 -4.7604 0.78366 35 -4.7539 0.73072 36 -4.7405 0.62462 37 -4.7376 0.60211 38 -4.7273 0.52466 39 -4.7110 0.41061 40 -4.6994 0.33665 41 -4.6734 0.19379 42 -4.6655 0.15703 43 -4.6318 0.03511 44 -4.6279 0.02440 45 -4.6130 -0.01000 46 -4.6002 -0.03243 47 -4.5899 -0.04616 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6325 2.00000 2 -16.2712 2.00000 3 -16.2634 2.00000 4 -16.2178 2.00000 5 -12.5799 2.00000 6 -12.4307 2.00000 7 -11.7263 2.00000 8 -11.7218 2.00000 9 -11.6567 2.00000 10 -11.5971 2.00000 11 -7.2357 2.00000 12 -7.0615 2.00000 13 -5.2947 2.00191 14 -5.2232 2.00840 15 -5.1712 2.02022 16 -5.1586 2.02433 17 -5.0816 2.05733 18 -5.0556 2.06704 19 -5.0238 2.07048 20 -4.9812 2.04469 21 -4.9571 2.00543 22 -4.9374 1.95598 23 -4.9012 1.81710 24 -4.8871 1.74540 25 -4.8818 1.71538 26 -4.8658 1.61834 27 -4.8566 1.55689 28 -4.8360 1.40773 29 -4.8278 1.34399 30 -4.8139 1.23200 31 -4.7988 1.10640 32 -4.7884 1.01843 33 -4.7784 0.93418 34 -4.7632 0.80722 35 -4.7493 0.69405 36 -4.7309 0.55109 37 -4.7255 0.51156 38 -4.7227 0.49193 39 -4.7124 0.41998 40 -4.6863 0.26050 41 -4.6769 0.21081 42 -4.6649 0.15415 43 -4.6350 0.04433 44 -4.6304 0.03104 45 -4.6215 0.00829 46 -4.6187 0.00198 47 -4.5682 -0.06421 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6324 2.00000 2 -16.2712 2.00000 3 -16.2634 2.00000 4 -16.2178 2.00000 5 -12.5799 2.00000 6 -12.4307 2.00000 7 -11.7263 2.00000 8 -11.7217 2.00000 9 -11.6567 2.00000 10 -11.5972 2.00000 11 -7.2356 2.00000 12 -7.0615 2.00000 13 -5.3052 2.00150 14 -5.2463 2.00538 15 -5.1848 2.01634 16 -5.1316 2.03478 17 -5.0629 2.06470 18 -5.0460 2.06938 19 -5.0230 2.07038 20 -4.9896 2.05367 21 -4.9519 1.99396 22 -4.9288 1.92856 23 -4.9041 1.83053 24 -4.8839 1.72756 25 -4.8677 1.63073 26 -4.8583 1.56843 27 -4.8473 1.49112 28 -4.8272 1.33939 29 -4.8180 1.26572 30 -4.8087 1.18931 31 -4.8036 1.14682 32 -4.7838 0.98026 33 -4.7836 0.97781 34 -4.7696 0.86034 35 -4.7640 0.81378 36 -4.7403 0.62310 37 -4.7363 0.59240 38 -4.7190 0.46550 39 -4.7127 0.42235 40 -4.7060 0.37817 41 -4.6793 0.22336 42 -4.6586 0.12726 43 -4.6457 0.07848 44 -4.6358 0.04653 45 -4.6291 0.02743 46 -4.5890 -0.04722 47 -4.5744 -0.06044 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.182 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.182 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.698 -0.322 -0.011 -0.010 0.017 0.001 0.002 -0.003 -0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000 -0.011 0.010 1.016 0.026 0.013 -0.001 -0.001 -0.000 -0.010 0.006 0.026 1.000 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.013 -0.009 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.45187 -186.09067 -343.50487 -37.52101 -12.20774 1.28897 Hartree 327.51405 392.02645 260.39438 -26.54050 -11.51342 10.44891 E(xc) -193.34900 -193.24796 -193.38037 0.01708 -0.06842 -0.02120 Local -721.99199 -838.87265 -539.03715 67.92280 24.32335 -3.29792 n-local 173.48089 167.80935 163.83242 -1.62973 0.10544 -3.93519 augment -34.82201 -33.54804 -32.41788 0.34995 0.02235 1.03116 Kinetic 668.35520 668.49087 664.69290 -2.96990 0.67753 -5.10683 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7954334 -17.9633592 -13.9512922 -0.3712998 1.3390917 0.4079021 in kB -11.7162432 -13.3242995 -10.3483537 -0.2754112 0.9932696 0.3025609 external PRESSURE = -11.7962988 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.758E+00 -.434E+01 -.116E+02 0.100E+01 0.443E+01 0.127E+00 -.263E+00 -.601E-01 -.359E-02 -.116E-01 -.833E-02 0.981E+01 -.138E+01 -.421E+01 -.996E+01 0.146E+01 0.398E+01 0.123E+00 -.309E-01 0.303E+00 0.216E-01 0.629E-02 0.694E-02 -.288E+02 -.845E+01 -.839E+00 0.287E+02 0.877E+01 0.697E+00 0.283E-01 -.339E+00 0.142E+00 -.227E-01 0.270E-02 0.118E-01 0.145E+01 0.531E+01 0.258E+01 -.168E+01 -.515E+01 -.236E+01 0.230E+00 -.185E+00 -.253E+00 0.654E-02 0.383E-02 -.194E-03 0.554E+01 0.166E+02 -.686E+01 -.830E+01 -.183E+02 0.854E+01 0.272E+01 0.167E+01 -.169E+01 -.303E-02 0.574E-03 -.532E-03 -.677E+01 -.189E+01 -.455E+01 0.687E+01 0.188E+01 0.433E+01 -.340E-01 0.164E-01 0.267E+00 -.990E-02 -.248E-02 -.345E-02 -.680E+01 0.400E+01 0.222E+01 0.701E+01 -.431E+01 -.201E+01 -.251E+00 0.366E+00 -.271E+00 -.733E-02 0.126E-02 -.325E-02 0.119E+01 0.368E+01 0.394E+00 -.114E+01 -.359E+01 -.372E+00 -.383E-01 -.125E+00 -.328E-01 -.862E-03 -.850E-02 -.595E-03 0.305E+02 -.164E+02 0.409E+01 -.332E+02 0.182E+02 -.314E+01 0.262E+01 -.181E+01 -.898E+00 -.438E-03 0.325E-02 0.504E-02 0.232E+01 0.638E+01 0.355E+01 -.201E+01 -.608E+01 -.327E+01 -.315E+00 -.304E+00 -.297E+00 0.853E-03 0.652E-04 0.291E-02 -.784E+01 0.647E+01 0.698E+01 0.101E+02 -.844E+01 -.754E+01 -.227E+01 0.196E+01 0.544E+00 0.146E-02 0.103E-02 -.704E-04 -.298E+01 -.108E+01 0.158E+01 0.295E+01 0.109E+01 -.158E+01 -.184E-01 0.259E-01 -.201E-01 -.150E-02 0.949E-03 0.465E-03 -.190E+02 -.330E+01 0.589E+01 0.216E+02 0.443E+01 -.681E+01 -.256E+01 -.111E+01 0.892E+00 -.168E-02 0.117E-02 0.418E-03 0.135E+01 0.295E+00 -.120E+01 -.129E+01 -.365E+00 0.124E+01 -.197E-01 0.620E-02 -.174E-01 0.488E-03 -.232E-02 0.133E-02 -.156E+01 -.161E+01 0.153E+01 0.151E+01 0.171E+01 -.157E+01 0.925E-02 0.418E-01 0.561E-01 0.113E-02 -.444E-03 -.484E-03 -.456E+01 -.433E+01 0.103E+01 0.454E+01 0.426E+01 -.105E+01 -.234E-01 0.106E+00 -.248E-01 -.181E-02 -.405E-03 0.148E-02 -.227E+01 -.140E+01 -.308E+01 0.228E+01 0.141E+01 0.306E+01 0.167E-02 0.458E-02 0.369E-01 -.103E-02 -.153E-02 0.178E-03 0.179E+01 -.615E+00 -.200E+01 -.178E+01 0.578E+00 0.201E+01 -.196E-01 0.284E-01 -.506E-02 0.910E-03 0.131E-02 -.145E-02 0.585E+01 0.629E+00 0.181E+00 -.585E+01 -.672E+00 -.161E+00 -.153E-01 0.214E-01 -.216E-01 0.213E-02 0.143E-02 -.113E-02 0.256E+01 0.127E+00 -.195E+01 -.260E+01 -.121E+00 0.190E+01 -.176E-01 -.268E-01 0.614E-02 0.194E-02 0.230E-04 -.841E-03 -.101E+01 -.581E+00 0.524E+00 0.101E+01 0.644E+00 -.531E+00 -.442E-02 -.279E-01 0.276E-02 0.519E-03 0.147E-02 -.961E-04 0.152E+01 -.297E+00 0.105E+01 -.154E+01 0.243E+00 -.107E+01 0.814E-02 -.494E-03 -.823E-02 0.280E-02 -.947E-03 0.140E-02 0.133E+01 -.137E+01 -.304E+01 -.138E+01 0.135E+01 0.296E+01 0.298E-01 0.369E-01 0.131E-01 0.152E-02 -.132E-02 0.241E-04 0.264E+01 0.367E+00 -.225E+01 -.257E+01 -.363E+00 0.218E+01 -.283E-01 -.360E-01 0.468E-02 0.362E-03 0.164E-02 -.279E-03 0.475E+01 -.944E-01 0.851E+00 -.469E+01 0.105E-01 -.769E+00 0.120E-01 0.319E-01 -.454E-01 0.120E-02 0.176E-02 -.174E-02 -.133E+01 0.447E+00 -.921E+00 0.144E+01 -.524E+00 0.990E+00 0.120E-01 0.831E-01 0.148E-01 -.109E-02 0.754E-03 -.858E-03 -.168E+01 -.156E+01 -.259E+01 0.163E+01 0.161E+01 0.255E+01 -.222E-01 -.439E-01 0.315E-01 -.295E-02 -.277E-03 -.106E-02 0.451E+01 -.841E+00 0.346E+01 -.449E+01 0.895E+00 -.346E+01 0.216E-01 -.347E-01 0.301E-01 0.209E-02 -.155E-02 0.129E-02 -.435E+01 0.153E+01 0.320E+01 0.438E+01 -.154E+01 -.316E+01 -.357E-01 -.407E-01 0.896E-02 -.139E-02 -.118E-02 0.950E-03 ----------------------------------------------------------------------------------------------- -.269E+00 -.431E-01 0.129E+01 0.133E-13 0.799E-14 0.355E-14 0.279E+00 0.289E-01 -.130E+01 -.137E-01 -.304E-02 0.984E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39194 12.38057 6.10067 -0.005360 -0.028017 0.016368 14.49098 7.03749 9.73411 0.000164 0.049242 0.082306 6.73264 5.37721 5.13478 -0.030105 -0.015100 0.010670 1.94559 3.37750 11.58949 0.010442 -0.019372 -0.038585 4.38019 1.08026 5.32634 -0.037525 -0.023120 -0.022171 7.58963 2.85133 10.54000 0.057758 -0.002938 0.043961 4.85301 -0.89604 11.92199 -0.047169 0.053297 -0.066174 10.06737 0.15039 6.68605 0.011229 -0.035252 -0.010840 -0.00360 8.50987 3.77485 0.015062 -0.034567 0.051631 2.84184 5.43033 4.29365 0.000371 0.000187 -0.017083 1.13987 7.52580 3.47808 0.039911 -0.005917 -0.019581 8.09345 7.84295 1.74072 -0.050285 0.043191 -0.020511 5.73233 1.65339 4.86130 -0.022742 0.017918 -0.024383 11.86975 12.44697 11.59849 0.035244 -0.065829 0.023483 1.83033 8.33605 0.26806 -0.038048 0.143897 0.018024 4.61990 8.72798 4.06454 -0.040971 0.041083 -0.044809 3.67865 7.38315 8.31000 0.010944 0.010591 0.020866 10.48742 8.97016 10.57929 -0.005686 -0.006109 -0.002657 14.28844 4.32850 5.37749 -0.007500 -0.019140 -0.002701 13.15028 2.81922 8.66728 -0.055625 -0.020042 -0.039930 10.58244 5.01988 6.12737 -0.003343 0.037210 -0.005302 11.88025 3.22293 2.33558 -0.005697 -0.055407 -0.027316 -0.08196 11.00992 9.80303 -0.018625 0.017934 -0.059815 11.29981 5.17279 10.84720 0.041884 -0.029003 -0.070954 12.31219 8.20308 6.89011 0.069572 -0.049674 0.033932 6.83738 9.76192 8.18585 0.115584 0.007220 0.082954 7.81608 6.75349 8.92387 -0.075746 0.010994 -0.004751 12.61212 -0.78966 3.05875 0.048461 0.018804 0.040917 8.04106 1.80146 3.05799 -0.012198 -0.042085 0.052451 ----------------------------------------------------------------------------------- total drift: -0.002979 -0.017255 0.007392 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0945084460 eV energy without entropy= -20.5148137636 energy(sigma->0) = -20.90127689 d Force =-0.5482592E-02[-0.545E-02,-0.551E-02] d Energy =-0.5484911E-02 0.232E-05 d Force = 0.9086919E-01[ 0.906E-01, 0.912E-01] d Ewald = 0.9086937E-01-0.176E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.704E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 102.2804 eigenvalue spectrum of G is437.6273437.6273105.9016105.9016 59.8622 59.8622 35.3857 22.0676 22.0676 15.6037 9.7324 9.7324 8.2736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4073577E-01 (-0.4963708E+00) number of electron 64.0000029 magnetization augmentation part -0.5560784 magnetization free energy = -0.210537760513E+02 energy without entropy= -0.204716265060E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.5925294E-01 (-0.2234746E-01) number of electron 64.0000036 magnetization augmentation part -0.3909585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0305 0.0305 free energy = -0.211130289871E+02 energy without entropy= -0.205938665363E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) : 0.4360604E-01 (-0.1645748E-01) number of electron 64.0000026 magnetization augmentation part -0.5542718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0547 0.0894 0.0200 free energy = -0.210694229466E+02 energy without entropy= -0.204933715152E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 4) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.5754664E-02 (-0.8683089E-02) number of electron 64.0000029 magnetization augmentation part -0.6424397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0813 0.1977 0.0287 0.0174 free energy = -0.210751776111E+02 energy without entropy= -0.204864629196E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 5) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1191500E-01 (-0.5012916E-02) number of electron 64.0000027 magnetization augmentation part -0.5487907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1037 0.3054 0.0645 0.0276 0.0173 free energy = -0.210632626116E+02 energy without entropy= -0.204807427321E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 6) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1097238E-01 (-0.4487934E-02) number of electron 64.0000034 magnetization augmentation part -0.4869803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1266 0.4730 0.0937 0.0289 0.0171 0.0203 free energy = -0.210742349961E+02 energy without entropy= -0.205250207758E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1128734E-01 (-0.3686312E-02) number of electron 64.0000028 magnetization augmentation part -0.5676630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1500 0.6127 0.1438 0.0783 0.0283 0.0172 0.0196 free energy = -0.210629476542E+02 energy without entropy= -0.204758464226E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 8) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1301119E-02 (-0.9301869E-03) number of electron 64.0000029 magnetization augmentation part -0.5453472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1340 0.6122 0.1497 0.0795 0.0171 0.0195 0.0281 0.0319 free energy = -0.210642487734E+02 energy without entropy= -0.204857975190E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 9) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.3951583E-04 (-0.5262772E-03) number of electron 64.0000028 magnetization augmentation part -0.5575357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1430 0.5330 0.3241 0.1260 0.0778 0.0283 0.0196 0.0172 0.0179 free energy = -0.210642092576E+02 energy without entropy= -0.204801095917E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 10) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3689562E-03 (-0.4473358E-03) number of electron 64.0000029 magnetization augmentation part -0.5484435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1864 0.6432 0.6432 0.1331 0.0997 0.0758 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638403013E+02 energy without entropy= -0.204854374796E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1757298E-03 (-0.2445823E-03) number of electron 64.0000029 magnetization augmentation part -0.5511625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2463 0.9639 0.9639 0.1602 0.1353 0.0831 0.0735 0.0283 0.0196 0.0171 0.0178 free energy = -0.210640160311E+02 energy without entropy= -0.204824802336E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1447640E-03 (-0.1626016E-03) number of electron 64.0000029 magnetization augmentation part -0.5485135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2965 1.3625 1.1633 0.2344 0.1440 0.1214 0.0806 0.0726 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638712671E+02 energy without entropy= -0.204831501800E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.5467822E-05 (-0.9481840E-04) number of electron 64.0000029 magnetization augmentation part -0.5488066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3173 1.8877 0.9957 0.2891 0.1627 0.1273 0.1106 0.0800 0.0721 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638657993E+02 energy without entropy= -0.204842719489E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 14) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2940511E-04 (-0.6190844E-04) number of electron 64.0000029 magnetization augmentation part -0.5516885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3227 2.0992 0.9565 0.3634 0.1977 0.1399 0.1188 0.0860 0.0783 0.0722 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638363942E+02 energy without entropy= -0.204820328198E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1553037E-04 (-0.3384058E-04) number of electron 64.0000029 magnetization augmentation part -0.5511275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3237 2.1882 0.9317 0.4715 0.2279 0.1510 0.1391 0.1110 0.0819 0.0754 0.0717 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638208638E+02 energy without entropy= -0.204831495805E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8068291E-05 (-0.1970439E-04) number of electron 64.0000029 magnetization augmentation part -0.5528442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3328 2.2732 0.8552 0.6873 0.2946 0.1957 0.1483 0.1229 0.1033 0.0824 0.0754 0.0716 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638289321E+02 energy without entropy= -0.204824458027E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 17) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.5488523E-06 (-0.1116369E-04) number of electron 64.0000029 magnetization augmentation part -0.5515008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3464 2.3482 0.8894 0.8894 0.3616 0.2138 0.1668 0.1362 0.1258 0.0999 0.0820 0.0750 0.0716 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638294810E+02 energy without entropy= -0.204828691938E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 18) --------------------------------------- eigenvalue-minimisations : 307 total energy-change (2. order) : 0.1164281E-04 (-0.3593457E-05) number of electron 64.0000029 magnetization augmentation part -0.5513077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3479 2.3953 0.9579 0.9579 0.3814 0.2098 0.2098 0.1470 0.1362 0.1116 0.0962 0.0822 0.0751 0.0716 0.0283 0.0196 0.0171 0.0178 free energy = -0.210638178382E+02 energy without entropy= -0.204830179718E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 19) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.2793954E-05 (-0.1311657E-05) number of electron 64.0000029 magnetization augmentation part -0.5513077 magnetization free energy = -0.210638150442E+02 energy without entropy= -0.204829993862E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8052 2 -74.0087 3 -73.9848 4 -96.2042 5 -95.6718 6 -96.1033 7 -96.1035 8 -96.3288 9 -95.7292 10 -78.8800 11 -40.8402 12 -40.5233 13 -41.0688 14 -40.5998 15 -40.2520 16 -40.4700 17 -40.6086 18 -40.6983 19 -40.7314 20 -40.6052 21 -40.6878 22 -40.6224 23 -40.6410 24 -40.6659 25 -40.5131 26 -40.2939 27 -40.6542 28 -40.3651 29 -40.1379 E-fermi : -4.7868 XC(G=0): -3.4224 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2719 2.00000 3 -16.2642 2.00000 4 -16.2183 2.00000 5 -12.5760 2.00000 6 -12.4360 2.00000 7 -11.7270 2.00000 8 -11.7229 2.00000 9 -11.6560 2.00000 10 -11.5961 2.00000 11 -7.2336 2.00000 12 -7.0661 2.00000 13 -5.2977 2.00181 14 -5.2346 2.00686 15 -5.1883 2.01560 16 -5.0889 2.05436 17 -5.0680 2.06309 18 -5.0474 2.06923 19 -5.0364 2.07075 20 -5.0072 2.06548 21 -4.9482 1.98351 22 -4.9392 1.95939 23 -4.9228 1.90550 24 -4.8889 1.75156 25 -4.8811 1.70818 26 -4.8667 1.61984 27 -4.8581 1.56328 28 -4.8521 1.52149 29 -4.8199 1.27612 30 -4.8131 1.22021 31 -4.8064 1.16517 32 -4.7980 1.09476 33 -4.7823 0.96168 34 -4.7645 0.81273 35 -4.7616 0.78878 36 -4.7495 0.69066 37 -4.7237 0.49409 38 -4.7094 0.39614 39 -4.6978 0.32295 40 -4.6897 0.27594 41 -4.6701 0.17493 42 -4.6579 0.12194 43 -4.6517 0.09808 44 -4.6340 0.03943 45 -4.6163 -0.00465 46 -4.6039 -0.02767 47 -4.5734 -0.06154 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2719 2.00000 3 -16.2642 2.00000 4 -16.2182 2.00000 5 -12.5760 2.00000 6 -12.4359 2.00000 7 -11.7270 2.00000 8 -11.7229 2.00000 9 -11.6560 2.00000 10 -11.5962 2.00000 11 -7.2335 2.00000 12 -7.0661 2.00000 13 -5.3135 2.00125 14 -5.2485 2.00522 15 -5.1437 2.03008 16 -5.1264 2.03726 17 -5.0836 2.05673 18 -5.0471 2.06928 19 -5.0312 2.07091 20 -4.9689 2.02632 21 -4.9466 1.97959 22 -4.9303 1.93169 23 -4.9175 1.88502 24 -4.8999 1.80788 25 -4.8713 1.64949 26 -4.8707 1.64513 27 -4.8482 1.49332 28 -4.8342 1.38905 29 -4.8246 1.31364 30 -4.8072 1.17125 31 -4.8047 1.15056 32 -4.7899 1.02582 33 -4.7773 0.91978 34 -4.7617 0.78916 35 -4.7546 0.73169 36 -4.7419 0.63063 37 -4.7370 0.59246 38 -4.7279 0.52440 39 -4.7113 0.40902 40 -4.6995 0.33350 41 -4.6746 0.19634 42 -4.6661 0.15703 43 -4.6334 0.03767 44 -4.6294 0.02668 45 -4.6128 -0.01177 46 -4.5998 -0.03395 47 -4.5912 -0.04543 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6326 2.00000 2 -16.2719 2.00000 3 -16.2642 2.00000 4 -16.2182 2.00000 5 -12.5760 2.00000 6 -12.4359 2.00000 7 -11.7270 2.00000 8 -11.7229 2.00000 9 -11.6561 2.00000 10 -11.5961 2.00000 11 -7.2336 2.00000 12 -7.0660 2.00000 13 -5.2924 2.00204 14 -5.2204 2.00895 15 -5.1708 2.02052 16 -5.1571 2.02506 17 -5.0821 2.05738 18 -5.0543 2.06756 19 -5.0222 2.07016 20 -4.9812 2.04394 21 -4.9564 2.00263 22 -4.9379 1.95554 23 -4.9017 1.81629 24 -4.8881 1.74750 25 -4.8819 1.71263 26 -4.8666 1.61922 27 -4.8562 1.54958 28 -4.8369 1.40976 29 -4.8303 1.35841 30 -4.8143 1.23038 31 -4.7992 1.10450 32 -4.7901 1.02749 33 -4.7792 0.93560 34 -4.7636 0.80517 35 -4.7496 0.69130 36 -4.7315 0.55124 37 -4.7256 0.50817 38 -4.7242 0.49811 39 -4.7122 0.41500 40 -4.6873 0.26240 41 -4.6779 0.21272 42 -4.6660 0.15636 43 -4.6359 0.04505 44 -4.6316 0.03259 45 -4.6225 0.00924 46 -4.6188 0.00085 47 -4.5688 -0.06426 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6325 2.00000 2 -16.2719 2.00000 3 -16.2642 2.00000 4 -16.2182 2.00000 5 -12.5760 2.00000 6 -12.4359 2.00000 7 -11.7270 2.00000 8 -11.7229 2.00000 9 -11.6561 2.00000 10 -11.5962 2.00000 11 -7.2335 2.00000 12 -7.0660 2.00000 13 -5.3014 2.00166 14 -5.2450 2.00560 15 -5.1838 2.01677 16 -5.1320 2.03487 17 -5.0643 2.06444 18 -5.0459 2.06952 19 -5.0202 2.06980 20 -4.9906 2.05399 21 -4.9510 1.99037 22 -4.9293 1.92844 23 -4.9038 1.82619 24 -4.8836 1.72243 25 -4.8678 1.62685 26 -4.8589 1.56820 27 -4.8476 1.48892 28 -4.8276 1.33770 29 -4.8176 1.25700 30 -4.8097 1.19203 31 -4.8040 1.14457 32 -4.7851 0.98528 33 -4.7842 0.97820 34 -4.7697 0.85623 35 -4.7651 0.81783 36 -4.7404 0.61889 37 -4.7377 0.59816 38 -4.7190 0.46097 39 -4.7135 0.42318 40 -4.7073 0.38259 41 -4.6791 0.21916 42 -4.6597 0.12953 43 -4.6455 0.07581 44 -4.6364 0.04641 45 -4.6304 0.02927 46 -4.5906 -0.04604 47 -4.5752 -0.06031 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.721 0.000 0.000 -0.000 0.000 0.000 -0.000 16.721 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.003 0.001 -10.179 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.340 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.471 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.698 -0.322 -0.012 -0.010 0.017 0.001 0.002 -0.003 -0.322 0.041 0.010 0.006 -0.011 -0.000 -0.000 0.000 -0.012 0.010 1.016 0.026 0.013 -0.001 -0.001 -0.000 -0.010 0.006 0.026 1.000 -0.008 -0.001 -0.001 0.001 0.017 -0.011 0.013 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.32582 -187.08121 -343.29157 -37.56095 -12.25481 1.30767 Hartree 327.81630 391.05517 260.36338 -26.52737 -11.49202 10.43216 E(xc) -193.35052 -193.24842 -193.37941 0.01731 -0.06822 -0.01969 Local -722.40186 -836.86519 -539.37096 67.96147 24.40292 -3.22755 n-local 173.49487 167.84241 163.92418 -1.65695 0.07445 -3.97530 augment -34.81671 -33.54685 -32.43497 0.35506 0.02814 1.04080 Kinetic 668.38457 668.40194 664.75417 -2.95967 0.63866 -5.18844 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7298805 -17.9728540 -13.9658769 -0.3710935 1.3291210 0.3696525 in kB -11.6676194 -13.3313422 -10.3591719 -0.2752582 0.9858739 0.2741893 external PRESSURE = -11.7860445 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.684E+00 -.436E+01 -.116E+02 0.913E+00 0.444E+01 0.131E+00 -.256E+00 -.696E-01 -.538E-02 -.784E-03 -.146E-02 0.978E+01 -.138E+01 -.420E+01 -.989E+01 0.144E+01 0.398E+01 0.125E+00 -.873E-02 0.297E+00 -.709E-02 0.668E-02 -.367E-02 -.287E+02 -.853E+01 -.820E+00 0.286E+02 0.885E+01 0.694E+00 0.389E-01 -.345E+00 0.136E+00 0.303E-02 0.195E-02 -.137E-02 0.159E+01 0.536E+01 0.285E+01 -.182E+01 -.520E+01 -.266E+01 0.247E+00 -.170E+00 -.221E+00 0.627E-03 -.931E-03 0.363E-02 0.571E+01 0.167E+02 -.711E+01 -.847E+01 -.184E+02 0.879E+01 0.273E+01 0.166E+01 -.171E+01 0.174E-02 -.447E-02 -.144E-02 -.678E+01 -.192E+01 -.454E+01 0.689E+01 0.192E+01 0.432E+01 -.528E-01 -.116E-01 0.260E+00 -.355E-02 -.419E-02 -.208E-02 -.676E+01 0.404E+01 0.238E+01 0.693E+01 -.436E+01 -.223E+01 -.214E+00 0.382E+00 -.225E+00 0.209E-02 -.524E-02 0.740E-02 0.964E+00 0.374E+01 0.350E+00 -.909E+00 -.368E+01 -.339E+00 -.495E-01 -.991E-01 -.177E-01 0.510E-03 -.719E-03 0.250E-02 0.305E+02 -.165E+02 0.416E+01 -.331E+02 0.183E+02 -.320E+01 0.261E+01 -.184E+01 -.908E+00 0.221E-02 0.375E-02 -.390E-02 0.241E+01 0.618E+01 0.343E+01 -.211E+01 -.587E+01 -.313E+01 -.306E+00 -.318E+00 -.312E+00 0.718E-02 0.599E-02 -.772E-02 -.780E+01 0.657E+01 0.685E+01 0.101E+02 -.855E+01 -.740E+01 -.226E+01 0.197E+01 0.532E+00 0.797E-03 0.934E-03 -.131E-02 -.299E+01 -.108E+01 0.160E+01 0.296E+01 0.109E+01 -.160E+01 -.188E-01 0.264E-01 -.202E-01 -.639E-03 0.251E-02 -.179E-02 -.190E+02 -.325E+01 0.595E+01 0.215E+02 0.437E+01 -.687E+01 -.256E+01 -.110E+01 0.903E+00 0.428E-02 -.442E-03 -.138E-02 0.129E+01 0.314E+00 -.124E+01 -.124E+01 -.384E+00 0.127E+01 -.206E-01 0.620E-02 -.182E-01 0.347E-03 -.280E-02 -.452E-03 -.157E+01 -.162E+01 0.157E+01 0.152E+01 0.171E+01 -.161E+01 0.799E-02 0.408E-01 0.560E-01 0.123E-05 0.171E-02 0.795E-04 -.451E+01 -.434E+01 0.997E+00 0.449E+01 0.427E+01 -.102E+01 -.230E-01 0.106E+00 -.258E-01 -.459E-03 0.112E-02 -.191E-02 -.224E+01 -.140E+01 -.309E+01 0.226E+01 0.141E+01 0.307E+01 0.175E-02 0.516E-02 0.368E-01 -.569E-03 0.470E-04 0.876E-03 0.177E+01 -.603E+00 -.199E+01 -.175E+01 0.569E+00 0.199E+01 -.199E-01 0.286E-01 -.500E-02 0.338E-03 0.363E-03 -.774E-04 0.583E+01 0.640E+00 0.162E+00 -.582E+01 -.680E+00 -.147E+00 -.157E-01 0.223E-01 -.226E-01 0.418E-03 -.257E-03 0.614E-03 0.253E+01 0.132E+00 -.195E+01 -.257E+01 -.132E+00 0.191E+01 -.168E-01 -.269E-01 0.686E-02 -.296E-03 -.201E-03 -.267E-03 -.105E+01 -.579E+00 0.494E+00 0.105E+01 0.645E+00 -.505E+00 -.422E-02 -.280E-01 0.268E-02 0.602E-03 -.112E-03 0.138E-02 0.150E+01 -.263E+00 0.105E+01 -.152E+01 0.215E+00 -.107E+01 0.860E-02 0.167E-03 -.825E-02 0.682E-03 -.111E-02 -.164E-03 0.130E+01 -.138E+01 -.301E+01 -.135E+01 0.136E+01 0.294E+01 0.296E-01 0.361E-01 0.132E-01 -.705E-03 -.125E-02 0.729E-03 0.259E+01 0.341E+00 -.223E+01 -.252E+01 -.338E+00 0.216E+01 -.280E-01 -.354E-01 0.534E-02 0.111E-02 0.279E-02 -.123E-02 0.471E+01 -.125E+00 0.849E+00 -.465E+01 0.390E-01 -.771E+00 0.118E-01 0.318E-01 -.450E-01 0.615E-03 0.976E-03 0.219E-02 -.135E+01 0.433E+00 -.960E+00 0.144E+01 -.512E+00 0.102E+01 0.123E-01 0.826E-01 0.146E-01 0.171E-02 0.353E-03 0.189E-02 -.168E+01 -.159E+01 -.259E+01 0.162E+01 0.164E+01 0.255E+01 -.225E-01 -.447E-01 0.313E-01 0.945E-03 0.183E-02 0.146E-02 0.448E+01 -.835E+00 0.344E+01 -.445E+01 0.887E+00 -.342E+01 0.222E-01 -.346E-01 0.298E-01 0.697E-03 -.343E-03 -.654E-03 -.440E+01 0.154E+01 0.323E+01 0.442E+01 -.154E+01 -.319E+01 -.363E-01 -.413E-01 0.890E-02 -.126E-03 -.233E-02 0.325E-03 ----------------------------------------------------------------------------------------------- -.345E+00 -.664E-01 0.128E+01 0.711E-14 0.666E-14 -.444E-14 0.333E+00 0.391E-01 -.127E+01 0.111E-01 0.583E-02 -.782E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39201 12.39032 6.09653 -0.005270 -0.027175 0.013067 14.49054 7.03792 9.71833 0.002991 0.057979 0.081214 6.74651 5.37602 5.12720 -0.025465 -0.017747 0.008755 1.95277 3.37727 11.61431 0.016550 -0.015148 -0.029780 4.39229 1.08112 5.33235 -0.025245 -0.019166 -0.023964 7.56871 2.83949 10.52799 0.055245 -0.010254 0.043937 4.87044 -0.90734 11.95480 -0.039519 0.059894 -0.061198 10.06116 0.16714 6.69380 0.006195 -0.032802 -0.004294 -0.00654 8.51228 3.76834 0.015154 -0.041162 0.050536 2.85072 5.42697 4.29018 0.002008 -0.002539 -0.021976 1.13431 7.52328 3.47794 0.038526 -0.005001 -0.019709 8.10324 7.83766 1.74128 -0.051856 0.044796 -0.020897 5.74408 1.65106 4.86063 -0.030190 0.014929 -0.022664 11.85188 12.46338 11.58238 0.033111 -0.065461 0.015380 1.83803 8.30784 0.26442 -0.044617 0.138772 0.019925 4.62869 8.72176 4.06619 -0.039928 0.041403 -0.049137 3.67607 7.39423 8.29936 0.013232 0.015077 0.020250 10.48978 8.97829 10.58417 -0.006064 -0.004557 -0.001897 14.28517 4.33849 5.37280 -0.010319 -0.016473 -0.007604 13.16246 2.81329 8.68942 -0.055177 -0.025793 -0.033130 10.58767 5.01933 6.12373 -0.003116 0.039253 -0.006878 11.87760 3.24272 2.33139 -0.005716 -0.048398 -0.029024 -0.08368 11.00828 9.81134 -0.019717 0.013297 -0.058958 11.29049 5.17355 10.86586 0.041865 -0.028750 -0.064395 12.29193 8.20543 6.88613 0.068575 -0.052155 0.034637 6.81871 9.74867 8.16642 0.112213 0.004397 0.079921 7.82860 6.74350 8.92577 -0.076024 0.006626 -0.005012 12.59830 -0.79175 3.05017 0.048526 0.018026 0.040438 8.03744 1.80869 3.05374 -0.015968 -0.041867 0.052455 ----------------------------------------------------------------------------------- total drift: -0.001102 -0.021420 0.006835 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0638150442 eV energy without entropy= -20.4829993862 energy(sigma->0) = -20.87020982 d Force =-0.3059182E-01[-0.296E-01,-0.316E-01] d Energy =-0.3069340E-01 0.102E-03 d Force = 0.6511713E+00[ 0.635E+00, 0.667E+00] d Ewald = 0.6511807E+00-0.940E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.680E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 145.7987 eigenvalue spectrum of G is588.9752588.9752439.0958101.6254 72.1128 72.1128 57.0473 29.7225 23.3411 23.3411 8.2767 10.2523 10.2523 16.0510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4979359E-02 (-0.3088208E+01) number of electron 64.0000009 magnetization augmentation part -0.5234693 magnetization free energy = -0.210687971967E+02 energy without entropy= -0.205030544922E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 476 total energy-change (2. order) :-0.5384532E+00 (-0.1785984E+00) number of electron 63.9999986 magnetization augmentation part -1.2729570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0244 0.0244 free energy = -0.216072503831E+02 energy without entropy= -0.210203727997E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.4319175E+00 (-0.1276065E+00) number of electron 64.0000017 magnetization augmentation part -0.4975118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0501 0.0781 0.0221 free energy = -0.211753328406E+02 energy without entropy= -0.206538369058E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.1444727E-01 (-0.3891059E-01) number of electron 64.0000001 magnetization augmentation part -0.4448343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0768 0.1798 0.0310 0.0197 free energy = -0.211897801137E+02 energy without entropy= -0.206410505974E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3200418E-01 (-0.3217738E-01) number of electron 64.0000011 magnetization augmentation part -0.5787241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1034 0.3106 0.0586 0.0254 0.0188 free energy = -0.211577759290E+02 energy without entropy= -0.206176473386E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8627321E-01 (-0.4803291E-01) number of electron 64.0000003 magnetization augmentation part -0.7236164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1375 0.5404 0.0806 0.0283 0.0206 0.0175 free energy = -0.212440491388E+02 energy without entropy= -0.206891303394E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 7) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.1140633E+00 (-0.3206162E-01) number of electron 64.0000010 magnetization augmentation part -0.5349406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1452 0.6040 0.1281 0.0730 0.0281 0.0206 0.0173 free energy = -0.211299858402E+02 energy without entropy= -0.205587305925E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 8) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.2740203E-01 (-0.1245814E-01) number of electron 64.0000005 magnetization augmentation part -0.5083059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1300 0.6080 0.1434 0.0739 0.0281 0.0207 0.0173 0.0188 free energy = -0.211573878741E+02 energy without entropy= -0.206034118224E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 9) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.2677158E-01 (-0.8534895E-02) number of electron 64.0000009 magnetization augmentation part -0.5447388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1407 0.4869 0.3519 0.1306 0.0727 0.0281 0.0206 0.0171 0.0178 free energy = -0.211306162936E+02 energy without entropy= -0.205551179113E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 10) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.7255053E-02 (-0.2064907E-02) number of electron 64.0000009 magnetization augmentation part -0.5420520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2026 0.7067 0.7067 0.1440 0.1100 0.0727 0.0281 0.0206 0.0178 0.0171 free energy = -0.211378713462E+02 energy without entropy= -0.205643727060E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2347052E-04 (-0.1471854E-02) number of electron 64.0000008 magnetization augmentation part -0.5404993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2430 0.9396 0.9396 0.1617 0.1412 0.0911 0.0727 0.0281 0.0206 0.0178 0.0171 free energy = -0.211378478756E+02 energy without entropy= -0.205628848881E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 12) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) : 0.1280971E-02 (-0.8891560E-03) number of electron 64.0000008 magnetization augmentation part -0.5433664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2825 1.1717 1.1717 0.2591 0.1543 0.1160 0.0731 0.0782 0.0281 0.0206 0.0171 0.0178 free energy = -0.211365669045E+02 energy without entropy= -0.205601503013E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1635175E-03 (-0.4489562E-03) number of electron 64.0000008 magnetization augmentation part -0.5495745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3108 1.5852 1.1032 0.3844 0.1783 0.1363 0.1080 0.0728 0.0774 0.0281 0.0206 0.0171 0.0178 free energy = -0.211364033870E+02 energy without entropy= -0.205590524255E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2001128E-03 (-0.3678682E-03) number of electron 64.0000008 magnetization augmentation part -0.5531702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3255 1.9606 0.9966 0.4851 0.2101 0.1419 0.1165 0.0892 0.0730 0.0751 0.0281 0.0206 0.0171 0.0178 free energy = -0.211366034998E+02 energy without entropy= -0.205564301016E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4059745E-05 (-0.3411858E-03) number of electron 64.0000008 magnetization augmentation part -0.5523559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3262 2.1059 0.9682 0.5449 0.2467 0.1412 0.1412 0.1077 0.0824 0.0727 0.0727 0.0281 0.0206 0.0171 0.0178 free energy = -0.211366075596E+02 energy without entropy= -0.205586671508E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.2624753E-03 (-0.1619443E-03) number of electron 64.0000008 magnetization augmentation part -0.5562435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3317 2.1822 0.9399 0.5550 0.4071 0.2029 0.1495 0.1256 0.1051 0.0281 0.0206 0.0171 0.0178 0.0804 0.0727 0.0711 free energy = -0.211363450843E+02 energy without entropy= -0.205565714755E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8330356E-04 (-0.9939484E-04) number of electron 64.0000008 magnetization augmentation part -0.5548555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3515 2.2835 0.8580 0.8580 0.5658 0.2242 0.1602 0.1312 0.1312 0.0281 0.0206 0.0171 0.0178 0.1031 0.0809 0.0724 0.0716 free energy = -0.211364283879E+02 energy without entropy= -0.205568650739E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.6829190E-04 (-0.4862401E-04) number of electron 64.0000008 magnetization augmentation part -0.5527874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3655 2.3552 0.9827 0.9827 0.5689 0.2489 0.2489 0.1525 0.1421 0.0281 0.0206 0.0171 0.0178 0.1202 0.1035 0.0807 0.0725 0.0714 free energy = -0.211363600960E+02 energy without entropy= -0.205574093179E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2719633E-04 (-0.2606084E-04) number of electron 64.0000008 magnetization augmentation part -0.5518280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3807 2.4572 1.0994 1.0994 0.5657 0.4394 0.2301 0.1626 0.0281 0.0206 0.0171 0.0178 0.1329 0.1329 0.1218 0.1033 0.0807 0.0725 0.0714 free energy = -0.211363872923E+02 energy without entropy= -0.205581034899E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.2404028E-04 (-0.9427699E-05) number of electron 64.0000008 magnetization augmentation part -0.5520024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3821 2.4974 1.1359 1.1359 0.5339 0.5339 0.2289 0.2289 0.1542 0.1542 0.0281 0.0206 0.0171 0.0178 0.1291 0.1165 0.1030 0.0808 0.0725 0.0714 free energy = -0.211363632520E+02 energy without entropy= -0.205579546702E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 21) --------------------------------------- eigenvalue-minimisations : 355 total energy-change (2. order) :-0.6921321E-05 (-0.5011020E-05) number of electron 64.0000008 magnetization augmentation part -0.5520024 magnetization free energy = -0.211363701733E+02 energy without entropy= -0.205581457267E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8026 2 -74.0113 3 -73.9832 4 -96.2090 5 -95.6768 6 -96.1081 7 -96.1028 8 -96.3317 9 -95.7086 10 -78.8798 11 -40.8222 12 -40.5222 13 -41.0820 14 -40.6018 15 -40.2510 16 -40.4675 17 -40.5943 18 -40.7060 19 -40.7353 20 -40.5900 21 -40.6834 22 -40.6199 23 -40.6474 24 -40.6647 25 -40.5095 26 -40.2857 27 -40.6550 28 -40.3732 29 -40.1315 E-fermi : -4.7864 XC(G=0): -3.4211 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2719 2.00000 3 -16.2634 2.00000 4 -16.2176 2.00000 5 -12.5860 2.00000 6 -12.4162 2.00000 7 -11.7278 2.00000 8 -11.7238 2.00000 9 -11.6581 2.00000 10 -11.5978 2.00000 11 -7.2385 2.00000 12 -7.0494 2.00000 13 -5.2985 2.00176 14 -5.2363 2.00658 15 -5.2017 2.01238 16 -5.0903 2.05351 17 -5.0716 2.06156 18 -5.0510 2.06831 19 -5.0341 2.07086 20 -5.0089 2.06645 21 -4.9500 1.98911 22 -4.9383 1.95808 23 -4.9227 1.90651 24 -4.8882 1.75045 25 -4.8815 1.71264 26 -4.8681 1.63180 27 -4.8578 1.56361 28 -4.8499 1.50885 29 -4.8176 1.26093 30 -4.8106 1.20335 31 -4.8060 1.16498 32 -4.7980 1.09868 33 -4.7819 0.96211 34 -4.7636 0.80883 35 -4.7606 0.78400 36 -4.7492 0.69120 37 -4.7232 0.49385 38 -4.7077 0.38762 39 -4.6956 0.31236 40 -4.6876 0.26644 41 -4.6687 0.17070 42 -4.6602 0.13320 43 -4.6508 0.09638 44 -4.6349 0.04337 45 -4.6181 0.00021 46 -4.6016 -0.03061 47 -4.5775 -0.05830 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6331 2.00000 2 -16.2719 2.00000 3 -16.2634 2.00000 4 -16.2176 2.00000 5 -12.5860 2.00000 6 -12.4162 2.00000 7 -11.7278 2.00000 8 -11.7238 2.00000 9 -11.6581 2.00000 10 -11.5978 2.00000 11 -7.2385 2.00000 12 -7.0493 2.00000 13 -5.3182 2.00111 14 -5.2532 2.00471 15 -5.1438 2.02985 16 -5.1323 2.03456 17 -5.0873 2.05488 18 -5.0459 2.06944 19 -5.0313 2.07092 20 -4.9670 2.02393 21 -4.9463 1.97994 22 -4.9305 1.93379 23 -4.9214 1.90187 24 -4.9014 1.81702 25 -4.8739 1.66813 26 -4.8697 1.64174 27 -4.8483 1.49763 28 -4.8368 1.41188 29 -4.8231 1.30541 30 -4.8060 1.16505 31 -4.8035 1.14421 32 -4.7902 1.03278 33 -4.7760 0.91242 34 -4.7580 0.76254 35 -4.7551 0.73908 36 -4.7412 0.62845 37 -4.7372 0.59772 38 -4.7268 0.51979 39 -4.7110 0.40974 40 -4.7000 0.33943 41 -4.6746 0.19884 42 -4.6656 0.15649 43 -4.6323 0.03586 44 -4.6286 0.02583 45 -4.6134 -0.00970 46 -4.6016 -0.03064 47 -4.5869 -0.04967 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6331 2.00000 2 -16.2719 2.00000 3 -16.2634 2.00000 4 -16.2176 2.00000 5 -12.5860 2.00000 6 -12.4162 2.00000 7 -11.7278 2.00000 8 -11.7238 2.00000 9 -11.6581 2.00000 10 -11.5977 2.00000 11 -7.2385 2.00000 12 -7.0493 2.00000 13 -5.2953 2.00189 14 -5.2235 2.00838 15 -5.1735 2.01959 16 -5.1650 2.02222 17 -5.0817 2.05736 18 -5.0559 2.06700 19 -5.0270 2.07076 20 -4.9823 2.04577 21 -4.9577 2.00632 22 -4.9364 1.95221 23 -4.9033 1.82595 24 -4.8878 1.74804 25 -4.8829 1.72092 26 -4.8669 1.62408 27 -4.8573 1.56047 28 -4.8366 1.41077 29 -4.8277 1.34169 30 -4.8113 1.20926 31 -4.7984 1.10204 32 -4.7878 1.01213 33 -4.7778 0.92755 34 -4.7648 0.81850 35 -4.7480 0.68223 36 -4.7304 0.54601 37 -4.7280 0.52859 38 -4.7234 0.49554 39 -4.7115 0.41274 40 -4.6850 0.25245 41 -4.6768 0.20977 42 -4.6625 0.14298 43 -4.6364 0.04771 44 -4.6307 0.03154 45 -4.6217 0.00854 46 -4.6200 0.00455 47 -4.5703 -0.06314 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6330 2.00000 2 -16.2718 2.00000 3 -16.2634 2.00000 4 -16.2176 2.00000 5 -12.5860 2.00000 6 -12.4162 2.00000 7 -11.7278 2.00000 8 -11.7238 2.00000 9 -11.6581 2.00000 10 -11.5978 2.00000 11 -7.2385 2.00000 12 -7.0493 2.00000 13 -5.3063 2.00147 14 -5.2506 2.00495 15 -5.1845 2.01649 16 -5.1343 2.03372 17 -5.0642 2.06431 18 -5.0464 2.06933 19 -5.0242 2.07051 20 -4.9901 2.05391 21 -4.9508 1.99105 22 -4.9281 1.92556 23 -4.9052 1.83484 24 -4.8856 1.73607 25 -4.8692 1.63862 26 -4.8602 1.57986 27 -4.8495 1.50623 28 -4.8253 1.32237 29 -4.8204 1.28313 30 -4.8098 1.19699 31 -4.8046 1.15319 32 -4.7833 0.97427 33 -4.7827 0.96895 34 -4.7696 0.85899 35 -4.7650 0.82006 36 -4.7416 0.63125 37 -4.7351 0.58183 38 -4.7205 0.47472 39 -4.7105 0.40625 40 -4.7051 0.37108 41 -4.6811 0.23169 42 -4.6596 0.13063 43 -4.6447 0.07458 44 -4.6364 0.04772 45 -4.6288 0.02616 46 -4.5881 -0.04843 47 -4.5729 -0.06156 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.469 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.463 total augmentation occupancy for first ion, spin component: 1 2.700 -0.323 -0.011 -0.010 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.015 0.025 0.014 -0.001 -0.001 -0.000 -0.010 0.007 0.025 1.002 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.014 -0.009 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.52279 -184.47288 -342.59234 -37.62386 -12.83322 2.17323 Hartree 326.36133 393.30804 261.46808 -26.76403 -12.03140 11.39435 E(xc) -193.35522 -193.25943 -193.38814 0.01659 -0.06869 -0.02277 Local -719.71576 -841.87952 -541.07444 68.12394 25.56760 -5.08572 n-local 173.49261 167.91603 163.85191 -1.56716 0.11505 -3.92365 augment -34.81840 -33.57081 -32.41981 0.32844 0.02324 1.02857 Kinetic 668.12528 668.46427 664.70080 -2.88428 0.52221 -5.13438 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.9636723 -18.0250003 -13.9846460 -0.3703562 1.2947911 0.4296290 in kB -11.8410342 -13.3700217 -10.3730939 -0.2747113 0.9604097 0.3186768 external PRESSURE = -11.8613833 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.117E+02 -.509E+00 -.437E+01 -.119E+02 0.696E+00 0.447E+01 0.142E+00 -.206E+00 -.115E+00 0.437E-02 0.693E-02 0.953E-02 0.100E+02 -.137E+01 -.366E+01 -.102E+02 0.147E+01 0.342E+01 0.173E+00 -.428E-01 0.336E+00 0.300E-01 -.730E-02 0.436E-02 -.288E+02 -.855E+01 -.882E+00 0.287E+02 0.888E+01 0.748E+00 0.545E-01 -.343E+00 0.157E+00 -.160E-01 -.181E-02 -.676E-02 0.120E+01 0.550E+01 0.235E+01 -.137E+01 -.538E+01 -.209E+01 0.153E+00 -.128E+00 -.306E+00 -.547E-02 0.508E-02 -.832E-02 0.521E+01 0.169E+02 -.669E+01 -.792E+01 -.186E+02 0.836E+01 0.265E+01 0.173E+01 -.168E+01 -.116E-01 0.595E-02 0.284E-02 -.677E+01 -.188E+01 -.462E+01 0.687E+01 0.188E+01 0.439E+01 -.363E-01 -.554E-02 0.261E+00 -.208E-02 0.331E-03 0.839E-02 -.685E+01 0.392E+01 0.199E+01 0.703E+01 -.425E+01 -.172E+01 -.186E+00 0.382E+00 -.348E+00 -.157E-01 0.547E-02 -.128E-01 0.138E+01 0.369E+01 0.477E+00 -.136E+01 -.362E+01 -.469E+00 -.185E-01 -.109E+00 -.852E-03 0.856E-02 0.202E-02 -.472E-02 0.308E+02 -.166E+02 0.365E+01 -.333E+02 0.184E+02 -.267E+01 0.258E+01 -.176E+01 -.981E+00 0.562E-02 -.911E-02 0.745E-02 0.198E+01 0.658E+01 0.349E+01 -.163E+01 -.629E+01 -.321E+01 -.334E+00 -.282E+00 -.292E+00 -.235E-01 -.838E-02 0.450E-02 -.788E+01 0.633E+01 0.697E+01 0.102E+02 -.831E+01 -.754E+01 -.227E+01 0.196E+01 0.553E+00 0.608E-03 -.325E-02 0.178E-02 -.298E+01 -.109E+01 0.157E+01 0.295E+01 0.111E+01 -.157E+01 -.184E-01 0.259E-01 -.197E-01 -.144E-03 -.302E-02 0.200E-02 -.190E+02 -.339E+01 0.589E+01 0.216E+02 0.456E+01 -.681E+01 -.256E+01 -.113E+01 0.890E+00 -.214E-02 0.294E-02 -.630E-03 0.143E+01 0.232E+00 -.121E+01 -.137E+01 -.316E+00 0.125E+01 -.188E-01 0.586E-02 -.175E-01 0.198E-02 0.552E-02 0.976E-03 -.164E+01 -.171E+01 0.158E+01 0.156E+01 0.181E+01 -.160E+01 0.514E-02 0.421E-01 0.608E-01 0.101E-02 -.304E-02 -.324E-02 -.466E+01 -.438E+01 0.107E+01 0.465E+01 0.431E+01 -.109E+01 -.241E-01 0.105E+00 -.240E-01 -.194E-02 -.285E-02 0.176E-02 -.232E+01 -.140E+01 -.299E+01 0.233E+01 0.140E+01 0.298E+01 0.116E-02 0.363E-02 0.378E-01 -.399E-02 -.288E-03 0.426E-03 0.187E+01 -.640E+00 -.200E+01 -.186E+01 0.595E+00 0.200E+01 -.193E-01 0.267E-01 -.547E-02 0.157E-02 -.528E-03 0.307E-03 0.597E+01 0.575E+00 0.118E+00 -.596E+01 -.619E+00 -.112E+00 -.149E-01 0.218E-01 -.234E-01 0.174E-02 -.255E-03 -.597E-03 0.260E+01 0.247E-01 -.196E+01 -.264E+01 -.329E-01 0.191E+01 -.166E-01 -.273E-01 0.697E-02 0.501E-02 0.100E-02 -.650E-04 -.111E+01 -.620E+00 0.500E+00 0.109E+01 0.682E+00 -.508E+00 -.562E-02 -.289E-01 0.319E-02 0.299E-02 -.118E-02 -.307E-02 0.162E+01 -.298E+00 0.114E+01 -.163E+01 0.245E+00 -.114E+01 0.874E-02 -.444E-03 -.585E-02 0.153E-02 0.168E-02 -.332E-03 0.134E+01 -.157E+01 -.281E+01 -.140E+01 0.153E+01 0.277E+01 0.287E-01 0.352E-01 0.140E-01 0.450E-02 0.111E-02 -.326E-02 0.269E+01 0.432E+00 -.223E+01 -.263E+01 -.407E+00 0.215E+01 -.285E-01 -.350E-01 0.467E-02 0.368E-02 -.426E-02 0.329E-02 0.476E+01 -.550E-01 0.879E+00 -.470E+01 -.217E-01 -.799E+00 0.119E-01 0.327E-01 -.458E-01 0.422E-02 -.586E-04 -.102E-02 -.135E+01 0.501E+00 -.845E+00 0.145E+01 -.571E+00 0.922E+00 0.111E-01 0.844E-01 0.154E-01 -.460E-02 0.587E-03 -.167E-02 -.167E+01 -.156E+01 -.258E+01 0.163E+01 0.161E+01 0.254E+01 -.219E-01 -.444E-01 0.319E-01 -.341E-02 -.111E-02 -.900E-03 0.457E+01 -.824E+00 0.341E+01 -.455E+01 0.878E+00 -.341E+01 0.212E-01 -.339E-01 0.294E-01 0.515E-03 0.237E-02 0.253E-02 -.438E+01 0.157E+01 0.321E+01 0.440E+01 -.158E+01 -.317E+01 -.360E-01 -.404E-01 0.874E-02 0.180E-02 0.306E-02 -.140E-02 ----------------------------------------------------------------------------------------------- -.231E+00 -.248E+00 0.146E+01 0.133E-13 -.355E-14 -.400E-14 0.229E+00 0.239E+00 -.146E+01 -.108E-01 -.239E-02 0.139E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40610 12.40035 6.08484 0.002397 -0.010953 -0.005741 14.50344 7.06382 9.76942 0.018913 0.051913 0.098139 6.72836 5.37148 5.14434 -0.019213 -0.017999 0.015740 1.91905 3.41626 11.55043 -0.015420 0.005210 -0.051224 4.37743 1.07899 5.31747 -0.063260 -0.029410 -0.008522 7.61586 2.84265 10.55128 0.056489 -0.009389 0.039527 4.81857 -0.87380 11.86578 -0.029001 0.060600 -0.085982 10.08808 0.14659 6.69015 0.018282 -0.032607 0.002387 0.01754 8.50408 3.77107 0.020140 -0.024675 0.007654 2.83324 5.42354 4.28821 -0.008326 0.005939 -0.015403 1.16103 7.52253 3.47178 0.048923 -0.021005 -0.015902 8.06848 7.85612 1.74144 -0.051190 0.040393 -0.015874 5.72425 1.66286 4.85499 -0.006100 0.030865 -0.030944 11.88098 12.42073 11.60377 0.045288 -0.072462 0.020470 1.78398 8.37474 0.30548 -0.065435 0.133983 0.034718 4.61199 8.71665 4.04917 -0.041152 0.031622 -0.039769 3.67901 7.37467 8.32448 0.007739 0.005282 0.024760 10.48793 8.94558 10.56897 -0.003512 -0.018655 -0.004974 14.28909 4.32311 5.34877 -0.000154 -0.022465 -0.018527 13.16119 2.79275 8.66931 -0.050015 -0.034121 -0.037064 10.56285 5.00950 6.12078 -0.016299 0.032554 -0.008173 11.88971 3.22016 2.36779 0.004347 -0.050834 -0.005563 -0.10050 10.98761 9.83347 -0.028464 -0.005159 -0.033402 11.30506 5.19438 10.83439 0.036608 -0.013879 -0.070516 12.33650 8.18740 6.88902 0.067381 -0.043680 0.033092 6.86504 9.77511 8.21185 0.109047 0.016106 0.090643 7.80430 6.74829 8.93130 -0.070792 0.010083 -0.003220 12.63356 -0.78627 3.05257 0.047062 0.022758 0.034881 8.02725 1.78902 3.06465 -0.014281 -0.040017 0.048788 ----------------------------------------------------------------------------------- total drift: -0.012982 -0.011667 0.001262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1363701733 eV energy without entropy= -20.5581457267 energy(sigma->0) = -20.94362869 d Force = 0.7249984E-01[ 0.793E-01, 0.657E-01] d Energy = 0.7255513E-01-0.553E-04 d Force =-0.2110185E+01[-0.221E+01,-0.201E+01] d Ewald =-0.2110574E+01 0.389E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.708E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 168.3654 eigenvalue spectrum of G is762.4632762.4632487.4651124.4967 90.2399 90.2399 45.8532 45.8532 28.8787 22.1089 22.1089 8.2496 9.6995 9.6995 15.6618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3545847E-02 (-0.6676954E-02) number of electron 64.0000006 magnetization augmentation part -0.5510909 magnetization free energy = -0.211328174048E+02 energy without entropy= -0.205542125766E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.1437370E-02 (-0.4252610E-03) number of electron 64.0000005 magnetization augmentation part -0.5630283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0306 0.0306 free energy = -0.211342547752E+02 energy without entropy= -0.205507008120E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) : 0.1317707E-02 (-0.5234954E-03) number of electron 64.0000006 magnetization augmentation part -0.5449641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0626 0.1058 0.0195 free energy = -0.211329370679E+02 energy without entropy= -0.205584022861E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) : 0.1110851E-03 (-0.1538527E-03) number of electron 64.0000006 magnetization augmentation part -0.5547758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0579 0.1174 0.0368 0.0193 free energy = -0.211328259828E+02 energy without entropy= -0.205534476635E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 5) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1330536E-03 (-0.5707803E-04) number of electron 64.0000006 magnetization augmentation part -0.5497498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1084 0.3025 0.0930 0.0181 0.0201 free energy = -0.211329590364E+02 energy without entropy= -0.205547009260E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1725446E-04 (-0.4751020E-04) number of electron 64.0000006 magnetization augmentation part -0.5443828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1125 0.3850 0.0961 0.0435 0.0199 0.0178 free energy = -0.211329417820E+02 energy without entropy= -0.205558488445E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 7) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.5148184E-05 (-0.3182796E-04) number of electron 64.0000006 magnetization augmentation part -0.5577417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1278 0.5027 0.1151 0.0865 0.0178 0.0199 0.0247 free energy = -0.211329469302E+02 energy without entropy= -0.205524079563E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 8) --------------------------------------- eigenvalue-minimisations : 286 total energy-change (2. order) :-0.3214609E-04 (-0.3229051E-04) number of electron 64.0000006 magnetization augmentation part -0.5531072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1264 0.5714 0.1377 0.0909 0.0286 0.0202 0.0176 0.0186 free energy = -0.211329790762E+02 energy without entropy= -0.205548997501E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 9) --------------------------------------- eigenvalue-minimisations : 224 total energy-change (2. order) : 0.8658885E-04 (-0.2256056E-04) number of electron 64.0000006 magnetization augmentation part -0.5506287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1356 0.6205 0.1919 0.1056 0.0838 0.0282 0.0199 0.0179 0.0171 free energy = -0.211328924874E+02 energy without entropy= -0.205544412934E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 10) --------------------------------------- eigenvalue-minimisations : 209 total energy-change (2. order) :-0.9306085E-05 (-0.6159381E-05) number of electron 64.0000006 magnetization augmentation part -0.5506287 magnetization free energy = -0.211329017935E+02 energy without entropy= -0.205542719246E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8026 2 -74.0120 3 -73.9836 4 -96.2095 5 -95.6760 6 -96.1082 7 -96.1039 8 -96.3311 9 -95.7103 10 -78.8803 11 -40.8236 12 -40.5225 13 -41.0817 14 -40.5998 15 -40.2518 16 -40.4673 17 -40.5951 18 -40.7053 19 -40.7364 20 -40.5895 21 -40.6828 22 -40.6215 23 -40.6474 24 -40.6637 25 -40.5090 26 -40.2855 27 -40.6542 28 -40.3742 29 -40.1325 E-fermi : -4.7865 XC(G=0): -3.4211 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6334 2.00000 2 -16.2720 2.00000 3 -16.2635 2.00000 4 -16.2177 2.00000 5 -12.5851 2.00000 6 -12.4173 2.00000 7 -11.7277 2.00000 8 -11.7240 2.00000 9 -11.6583 2.00000 10 -11.5983 2.00000 11 -7.2381 2.00000 12 -7.0504 2.00000 13 -5.2981 2.00178 14 -5.2359 2.00664 15 -5.2016 2.01243 16 -5.0904 2.05351 17 -5.0713 2.06169 18 -5.0508 2.06839 19 -5.0338 2.07087 20 -5.0092 2.06652 21 -4.9499 1.98851 22 -4.9383 1.95765 23 -4.9227 1.90618 24 -4.8883 1.75032 25 -4.8815 1.71222 26 -4.8682 1.63180 27 -4.8577 1.56267 28 -4.8500 1.50890 29 -4.8178 1.26131 30 -4.8107 1.20332 31 -4.8062 1.16650 32 -4.7982 1.09928 33 -4.7821 0.96320 34 -4.7638 0.80991 35 -4.7607 0.78397 36 -4.7492 0.69095 37 -4.7233 0.49360 38 -4.7078 0.38787 39 -4.6958 0.31322 40 -4.6879 0.26797 41 -4.6688 0.17058 42 -4.6601 0.13253 43 -4.6510 0.09655 44 -4.6351 0.04364 45 -4.6181 -0.00002 46 -4.6015 -0.03088 47 -4.5774 -0.05844 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2719 2.00000 3 -16.2635 2.00000 4 -16.2177 2.00000 5 -12.5851 2.00000 6 -12.4173 2.00000 7 -11.7277 2.00000 8 -11.7240 2.00000 9 -11.6583 2.00000 10 -11.5983 2.00000 11 -7.2380 2.00000 12 -7.0503 2.00000 13 -5.3177 2.00112 14 -5.2529 2.00475 15 -5.1437 2.02992 16 -5.1322 2.03463 17 -5.0870 2.05506 18 -5.0459 2.06945 19 -5.0315 2.07092 20 -4.9669 2.02362 21 -4.9463 1.97965 22 -4.9305 1.93349 23 -4.9215 1.90179 24 -4.9013 1.81631 25 -4.8739 1.66740 26 -4.8696 1.64066 27 -4.8485 1.49796 28 -4.8368 1.41177 29 -4.8231 1.30462 30 -4.8061 1.16553 31 -4.8034 1.14289 32 -4.7903 1.03285 33 -4.7761 0.91260 34 -4.7582 0.76310 35 -4.7553 0.74002 36 -4.7414 0.62926 37 -4.7374 0.59854 38 -4.7268 0.51912 39 -4.7112 0.41000 40 -4.7002 0.33965 41 -4.6747 0.19879 42 -4.6659 0.15740 43 -4.6326 0.03645 44 -4.6286 0.02553 45 -4.6132 -0.01021 46 -4.6015 -0.03092 47 -4.5866 -0.05013 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2719 2.00000 3 -16.2635 2.00000 4 -16.2177 2.00000 5 -12.5851 2.00000 6 -12.4173 2.00000 7 -11.7277 2.00000 8 -11.7240 2.00000 9 -11.6583 2.00000 10 -11.5983 2.00000 11 -7.2381 2.00000 12 -7.0503 2.00000 13 -5.2948 2.00192 14 -5.2231 2.00847 15 -5.1734 2.01963 16 -5.1651 2.02223 17 -5.0817 2.05741 18 -5.0556 2.06711 19 -5.0269 2.07075 20 -4.9826 2.04596 21 -4.9576 2.00583 22 -4.9363 1.95171 23 -4.9031 1.82462 24 -4.8879 1.74819 25 -4.8830 1.72062 26 -4.8671 1.62461 27 -4.8570 1.55799 28 -4.8367 1.41076 29 -4.8280 1.34293 30 -4.8114 1.20925 31 -4.7984 1.10121 32 -4.7880 1.01311 33 -4.7780 0.92852 34 -4.7649 0.81903 35 -4.7482 0.68231 36 -4.7304 0.54536 37 -4.7280 0.52813 38 -4.7237 0.49640 39 -4.7116 0.41307 40 -4.6853 0.25336 41 -4.6771 0.21043 42 -4.6627 0.14342 43 -4.6365 0.04782 44 -4.6309 0.03161 45 -4.6219 0.00876 46 -4.6200 0.00426 47 -4.5702 -0.06327 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2719 2.00000 3 -16.2635 2.00000 4 -16.2176 2.00000 5 -12.5851 2.00000 6 -12.4173 2.00000 7 -11.7277 2.00000 8 -11.7240 2.00000 9 -11.6583 2.00000 10 -11.5983 2.00000 11 -7.2380 2.00000 12 -7.0503 2.00000 13 -5.3058 2.00149 14 -5.2503 2.00499 15 -5.1843 2.01655 16 -5.1344 2.03369 17 -5.0646 2.06423 18 -5.0462 2.06939 19 -5.0238 2.07045 20 -4.9903 2.05398 21 -4.9508 1.99080 22 -4.9280 1.92499 23 -4.9052 1.83420 24 -4.8856 1.73531 25 -4.8692 1.63834 26 -4.8602 1.57924 27 -4.8496 1.50622 28 -4.8252 1.32090 29 -4.8203 1.28193 30 -4.8100 1.19800 31 -4.8045 1.15180 32 -4.7835 0.97524 33 -4.7827 0.96847 34 -4.7697 0.85844 35 -4.7651 0.82072 36 -4.7418 0.63202 37 -4.7353 0.58266 38 -4.7205 0.47387 39 -4.7107 0.40716 40 -4.7052 0.37150 41 -4.6813 0.23224 42 -4.6599 0.13144 43 -4.6446 0.07378 44 -4.6366 0.04809 45 -4.6288 0.02591 46 -4.5882 -0.04845 47 -4.5726 -0.06182 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.469 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.700 -0.323 -0.012 -0.010 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000 -0.012 0.009 1.016 0.025 0.014 -0.001 -0.001 -0.000 -0.010 0.007 0.025 1.002 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.53880 -184.56373 -342.57546 -37.60793 -12.82510 2.18854 Hartree 326.26079 393.26416 261.66849 -26.75250 -12.00658 11.40007 E(xc) -193.35427 -193.25866 -193.38745 0.01660 -0.06839 -0.02252 Local -719.58404 -841.74101 -541.31404 68.10131 25.53597 -5.11694 n-local 173.49871 167.93049 163.86866 -1.57069 0.11571 -3.93095 augment -34.81703 -33.57000 -32.41999 0.32868 0.02288 1.02962 Kinetic 668.14036 668.46489 664.73007 -2.88373 0.51937 -5.12990 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.9249851 -18.0045586 -13.9604383 -0.3682633 1.2938596 0.4179237 in kB -11.8123380 -13.3548591 -10.3551378 -0.2731589 0.9597187 0.3099944 external PRESSURE = -11.8407783 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.118E+02 -.469E+00 -.438E+01 -.119E+02 0.674E+00 0.447E+01 0.143E+00 -.205E+00 -.116E+00 -.134E-01 -.111E-01 0.166E-01 0.101E+02 -.137E+01 -.365E+01 -.102E+02 0.147E+01 0.341E+01 0.174E+00 -.427E-01 0.338E+00 -.160E-01 0.277E-02 0.187E-02 -.288E+02 -.855E+01 -.881E+00 0.287E+02 0.888E+01 0.746E+00 0.563E-01 -.342E+00 0.156E+00 0.591E-02 -.102E-02 -.464E-02 0.121E+01 0.552E+01 0.238E+01 -.137E+01 -.538E+01 -.212E+01 0.155E+00 -.132E+00 -.300E+00 -.688E-02 -.221E-02 -.439E-02 0.520E+01 0.169E+02 -.671E+01 -.791E+01 -.186E+02 0.838E+01 0.265E+01 0.174E+01 -.168E+01 -.185E-02 0.593E-03 0.152E-02 -.678E+01 -.187E+01 -.461E+01 0.686E+01 0.187E+01 0.439E+01 -.390E-01 -.584E-02 0.257E+00 0.955E-02 -.435E-02 0.121E-02 -.688E+01 0.392E+01 0.199E+01 0.703E+01 -.424E+01 -.174E+01 -.178E+00 0.381E+00 -.339E+00 0.131E-02 0.147E-02 -.413E-02 0.136E+01 0.370E+01 0.464E+00 -.132E+01 -.363E+01 -.467E+00 -.190E-01 -.107E+00 -.823E-03 0.454E-02 -.373E-02 0.546E-02 0.308E+02 -.167E+02 0.365E+01 -.333E+02 0.184E+02 -.265E+01 0.258E+01 -.176E+01 -.988E+00 -.480E-02 0.201E-02 0.296E-02 0.194E+01 0.657E+01 0.347E+01 -.161E+01 -.628E+01 -.319E+01 -.337E+00 -.280E+00 -.294E+00 -.591E-02 -.375E-02 0.189E-03 -.788E+01 0.632E+01 0.697E+01 0.102E+02 -.831E+01 -.754E+01 -.227E+01 0.196E+01 0.553E+00 -.865E-03 0.558E-03 -.210E-03 -.298E+01 -.110E+01 0.157E+01 0.295E+01 0.111E+01 -.157E+01 -.184E-01 0.258E-01 -.196E-01 0.187E-02 0.475E-04 -.270E-03 -.190E+02 -.340E+01 0.590E+01 0.216E+02 0.456E+01 -.682E+01 -.256E+01 -.113E+01 0.891E+00 0.840E-03 0.768E-03 -.123E-03 0.143E+01 0.238E+00 -.121E+01 -.137E+01 -.317E+00 0.125E+01 -.189E-01 0.595E-02 -.175E-01 -.105E-02 -.839E-03 -.266E-02 -.164E+01 -.172E+01 0.157E+01 0.157E+01 0.181E+01 -.160E+01 0.534E-02 0.417E-01 0.605E-01 -.142E-02 0.849E-03 -.320E-03 -.466E+01 -.439E+01 0.107E+01 0.464E+01 0.431E+01 -.109E+01 -.240E-01 0.105E+00 -.240E-01 0.118E-02 -.195E-04 -.110E-02 -.232E+01 -.140E+01 -.299E+01 0.233E+01 0.140E+01 0.298E+01 0.110E-02 0.390E-02 0.379E-01 -.102E-02 0.105E-02 0.189E-03 0.187E+01 -.646E+00 -.200E+01 -.186E+01 0.598E+00 0.200E+01 -.193E-01 0.265E-01 -.547E-02 0.921E-03 0.108E-02 -.453E-03 0.597E+01 0.575E+00 0.111E+00 -.596E+01 -.620E+00 -.108E+00 -.149E-01 0.219E-01 -.232E-01 -.142E-02 -.185E-03 0.211E-02 0.261E+01 0.265E-01 -.196E+01 -.264E+01 -.340E-01 0.192E+01 -.164E-01 -.273E-01 0.702E-02 -.105E-02 -.610E-03 0.262E-03 -.111E+01 -.619E+00 0.494E+00 0.110E+01 0.680E+00 -.506E+00 -.556E-02 -.286E-01 0.319E-02 0.647E-03 0.232E-03 0.931E-03 0.162E+01 -.291E+00 0.113E+01 -.162E+01 0.241E+00 -.113E+01 0.861E-02 -.214E-03 -.623E-02 -.105E-02 -.676E-04 -.807E-03 0.135E+01 -.157E+01 -.280E+01 -.140E+01 0.153E+01 0.276E+01 0.289E-01 0.353E-01 0.141E-01 -.213E-02 0.309E-03 -.192E-02 0.269E+01 0.428E+00 -.222E+01 -.263E+01 -.407E+00 0.215E+01 -.286E-01 -.350E-01 0.496E-02 0.914E-03 0.523E-03 -.138E-02 0.475E+01 -.599E-01 0.876E+00 -.469E+01 -.176E-01 -.799E+00 0.116E-01 0.328E-01 -.456E-01 -.158E-03 0.546E-03 0.173E-02 -.136E+01 0.496E+00 -.849E+00 0.145E+01 -.567E+00 0.925E+00 0.107E-01 0.842E-01 0.152E-01 0.414E-02 0.258E-02 0.114E-03 -.168E+01 -.156E+01 -.258E+01 0.162E+01 0.161E+01 0.254E+01 -.218E-01 -.445E-01 0.319E-01 0.406E-02 0.171E-02 0.131E-03 0.457E+01 -.822E+00 0.341E+01 -.454E+01 0.878E+00 -.340E+01 0.211E-01 -.341E-01 0.292E-01 -.124E-02 -.391E-03 0.810E-03 -.438E+01 0.158E+01 0.321E+01 0.440E+01 -.158E+01 -.317E+01 -.360E-01 -.402E-01 0.843E-02 0.132E-02 -.884E-04 0.270E-03 ----------------------------------------------------------------------------------------------- -.221E+00 -.247E+00 0.144E+01 0.977E-14 -.400E-14 0.222E-14 0.237E+00 0.246E+00 -.145E+01 -.230E-01 -.112E-01 0.139E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40717 12.40207 6.08368 0.003039 -0.009911 -0.006617 14.50332 7.06365 9.76869 0.019658 0.052426 0.099092 6.73005 5.37162 5.14364 -0.018546 -0.017543 0.015983 1.92015 3.41604 11.55275 -0.014967 0.004490 -0.050693 4.37850 1.07858 5.31791 -0.060932 -0.029521 -0.008229 7.61506 2.84261 10.55039 0.056933 -0.009290 0.039183 4.81928 -0.87606 11.86813 -0.028209 0.060524 -0.086460 10.08663 0.14779 6.69076 0.018915 -0.032858 0.002009 0.01720 8.50397 3.77088 0.020735 -0.025704 0.008058 2.83343 5.42355 4.28767 -0.009120 0.006202 -0.016030 1.16069 7.52236 3.47172 0.048491 -0.020262 -0.016051 8.06958 7.85556 1.74150 -0.051485 0.040401 -0.015822 5.72516 1.66274 4.85499 -0.007761 0.030942 -0.030864 11.88060 12.42165 11.60207 0.045831 -0.072637 0.020447 1.78400 8.37081 0.30471 -0.066303 0.133505 0.033967 4.61311 8.71615 4.04931 -0.041165 0.031166 -0.039936 3.67834 7.37574 8.32351 0.007619 0.005885 0.025415 10.48779 8.94518 10.56944 -0.003591 -0.020107 -0.005050 14.28940 4.32405 5.34933 -0.000176 -0.022179 -0.018325 13.16265 2.79198 8.66976 -0.049544 -0.034988 -0.037456 10.56344 5.00989 6.12097 -0.016600 0.033538 -0.008084 11.88901 3.22227 2.36644 0.003965 -0.049903 -0.006513 -0.09989 10.98776 9.83617 -0.028939 -0.005229 -0.032292 11.30387 5.19613 10.83745 0.035775 -0.013028 -0.069426 12.33313 8.18856 6.88944 0.066227 -0.043757 0.033209 6.86188 9.77332 8.21001 0.108348 0.015707 0.091010 7.80669 6.74761 8.93165 -0.070589 0.009713 -0.003007 12.63255 -0.78670 3.05058 0.047208 0.022237 0.034217 8.02660 1.79000 3.06342 -0.014815 -0.039819 0.048264 ----------------------------------------------------------------------------------- total drift: -0.007447 -0.011932 -0.000281 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1329017935 eV energy without entropy= -20.5542719246 energy(sigma->0) = -20.94002517 d Force =-0.3465326E-02[-0.345E-02,-0.348E-02] d Energy =-0.3468380E-02 0.305E-05 d Force = 0.8996853E-01[ 0.897E-01, 0.902E-01] d Ewald = 0.8996863E-01-0.994E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.706E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 178.8469 eigenvalue spectrum of G is939.6336939.6336311.0232112.5487112.5487 59.5160 59.5160 39.9970 12.4499 12.4499 7.8021 9.2882 21.3073 21.3073 23.6826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1557048E-01 (-0.2632632E+00) number of electron 64.0000025 magnetization augmentation part -0.5518363 magnetization free energy = -0.211484629705E+02 energy without entropy= -0.205721948519E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 438 total energy-change (2. order) :-0.3411248E-01 (-0.1214957E-01) number of electron 64.0000026 magnetization augmentation part -0.5445621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0234 0.0234 free energy = -0.211825754501E+02 energy without entropy= -0.206134683968E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.3195230E-01 (-0.1097177E-01) number of electron 64.0000025 magnetization augmentation part -0.5314948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0713 0.1243 0.0184 free energy = -0.211506231455E+02 energy without entropy= -0.205789150484E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 4) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.5137808E-02 (-0.2512197E-02) number of electron 64.0000023 magnetization augmentation part -0.6237954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0863 0.2089 0.0320 0.0182 free energy = -0.211557609538E+02 energy without entropy= -0.205636622097E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.3079147E-02 (-0.2122589E-02) number of electron 64.0000025 magnetization augmentation part -0.5231590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1074 0.3155 0.0716 0.0181 0.0245 free energy = -0.211526818065E+02 energy without entropy= -0.205896814204E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2955375E-02 (-0.1914909E-02) number of electron 64.0000024 magnetization augmentation part -0.5283223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1217 0.4406 0.0996 0.0298 0.0181 0.0204 free energy = -0.211556371815E+02 energy without entropy= -0.205810221344E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 7) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3729412E-02 (-0.1402990E-02) number of electron 64.0000025 magnetization augmentation part -0.5640361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1498 0.6051 0.1506 0.0771 0.0280 0.0180 0.0198 free energy = -0.211519077691E+02 energy without entropy= -0.205710236385E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 8) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2429838E-03 (-0.4069367E-03) number of electron 64.0000025 magnetization augmentation part -0.5483476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1414 0.6066 0.1634 0.0898 0.0642 0.0279 0.0180 0.0198 free energy = -0.211521507529E+02 energy without entropy= -0.205768467985E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 9) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9321347E-03 (-0.3820094E-03) number of electron 64.0000023 magnetization augmentation part -0.5575134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1446 0.5948 0.2719 0.1331 0.0743 0.0279 0.0198 0.0180 0.0171 free energy = -0.211530828876E+02 energy without entropy= -0.205725083793E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 10) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.1341132E-02 (-0.2902609E-03) number of electron 64.0000025 magnetization augmentation part -0.5504801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1761 0.5698 0.5698 0.1613 0.1277 0.0740 0.0280 0.0198 0.0180 0.0169 free energy = -0.211517417551E+02 energy without entropy= -0.205757517112E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4234737E-03 (-0.7246182E-04) number of electron 64.0000025 magnetization augmentation part -0.5507137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2275 0.8374 0.8374 0.1909 0.1443 0.1085 0.0740 0.0280 0.0198 0.0180 0.0169 free energy = -0.211521652288E+02 energy without entropy= -0.205750799553E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4671635E-04 (-0.7641102E-04) number of electron 64.0000025 magnetization augmentation part -0.5494440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2821 1.1766 1.1766 0.2319 0.1629 0.1223 0.0747 0.0753 0.0280 0.0198 0.0180 0.0169 free energy = -0.211522119452E+02 energy without entropy= -0.205766587313E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 13) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) : 0.8518795E-04 (-0.4376973E-04) number of electron 64.0000025 magnetization augmentation part -0.5509426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2996 1.6345 1.0248 0.2537 0.1879 0.1445 0.1204 0.0738 0.0727 0.0280 0.0198 0.0180 0.0169 free energy = -0.211521267572E+02 energy without entropy= -0.205754672321E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 14) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3215485E-05 (-0.2179697E-04) number of electron 64.0000025 magnetization augmentation part -0.5506620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3278 2.0713 0.9454 0.4130 0.2317 0.1572 0.1239 0.0902 0.0740 0.0725 0.0280 0.0198 0.0180 0.0169 free energy = -0.211521299727E+02 energy without entropy= -0.205753348559E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 15) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1286785E-04 (-0.1311627E-04) number of electron 64.0000025 magnetization augmentation part -0.5507907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3265 2.1989 0.9209 0.4858 0.2418 0.1580 0.1302 0.1204 0.0861 0.0745 0.0710 0.0280 0.0198 0.0180 0.0169 free energy = -0.211521428406E+02 energy without entropy= -0.205757445774E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 16) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) : 0.1155481E-04 (-0.5776035E-05) number of electron 64.0000025 magnetization augmentation part -0.5518774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3191 2.2319 0.9038 0.5076 0.2513 0.1819 0.1571 0.1330 0.1096 0.0825 0.0744 0.0715 0.0280 0.0198 0.0180 0.0169 free energy = -0.211521312858E+02 energy without entropy= -0.205753354612E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 17) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) :-0.1206346E-05 (-0.4310416E-05) number of electron 64.0000025 magnetization augmentation part -0.5518774 magnetization free energy = -0.211521324921E+02 energy without entropy= -0.205752686905E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8043 2 -74.0125 3 -73.9842 4 -96.2108 5 -95.6789 6 -96.1113 7 -96.1039 8 -96.3322 9 -95.7068 10 -78.8808 11 -40.8267 12 -40.5228 13 -41.0789 14 -40.6005 15 -40.2471 16 -40.4656 17 -40.5919 18 -40.7057 19 -40.7346 20 -40.5884 21 -40.6847 22 -40.6230 23 -40.6525 24 -40.6633 25 -40.5121 26 -40.2823 27 -40.6522 28 -40.3757 29 -40.1286 E-fermi : -4.7870 XC(G=0): -3.4209 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6338 2.00000 2 -16.2723 2.00000 3 -16.2641 2.00000 4 -16.2184 2.00000 5 -12.5849 2.00000 6 -12.4173 2.00000 7 -11.7280 2.00000 8 -11.7245 2.00000 9 -11.6593 2.00000 10 -11.5995 2.00000 11 -7.2389 2.00000 12 -7.0490 2.00000 13 -5.2984 2.00179 14 -5.2361 2.00669 15 -5.2043 2.01197 16 -5.0902 2.05388 17 -5.0733 2.06114 18 -5.0523 2.06814 19 -5.0354 2.07082 20 -5.0076 2.06558 21 -4.9509 1.98980 22 -4.9394 1.95948 23 -4.9232 1.90601 24 -4.8890 1.75109 25 -4.8814 1.70849 26 -4.8697 1.63791 27 -4.8578 1.55937 28 -4.8500 1.50501 29 -4.8180 1.25920 30 -4.8108 1.19967 31 -4.8071 1.16932 32 -4.7986 1.09795 33 -4.7829 0.96545 34 -4.7643 0.80963 35 -4.7612 0.78394 36 -4.7501 0.69400 37 -4.7239 0.49419 38 -4.7086 0.38948 39 -4.6950 0.30541 40 -4.6875 0.26292 41 -4.6692 0.17022 42 -4.6610 0.13396 43 -4.6511 0.09488 44 -4.6353 0.04266 45 -4.6189 0.00071 46 -4.6017 -0.03148 47 -4.5783 -0.05817 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6337 2.00000 2 -16.2723 2.00000 3 -16.2640 2.00000 4 -16.2183 2.00000 5 -12.5849 2.00000 6 -12.4172 2.00000 7 -11.7279 2.00000 8 -11.7245 2.00000 9 -11.6593 2.00000 10 -11.5995 2.00000 11 -7.2388 2.00000 12 -7.0490 2.00000 13 -5.3185 2.00111 14 -5.2535 2.00474 15 -5.1456 2.02940 16 -5.1334 2.03434 17 -5.0878 2.05494 18 -5.0462 2.06950 19 -5.0305 2.07090 20 -4.9687 2.02566 21 -4.9458 1.97714 22 -4.9315 1.93487 23 -4.9221 1.90212 24 -4.9021 1.81748 25 -4.8747 1.66901 26 -4.8702 1.64105 27 -4.8487 1.49576 28 -4.8373 1.41136 29 -4.8231 1.30039 30 -4.8080 1.17716 31 -4.8052 1.15317 32 -4.7910 1.03396 33 -4.7768 0.91388 34 -4.7583 0.76017 35 -4.7556 0.73839 36 -4.7416 0.62663 37 -4.7383 0.60149 38 -4.7280 0.52384 39 -4.7113 0.40771 40 -4.7006 0.33898 41 -4.6746 0.19543 42 -4.6656 0.15399 43 -4.6322 0.03393 44 -4.6286 0.02415 45 -4.6134 -0.01097 46 -4.6030 -0.02940 47 -4.5871 -0.05017 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6337 2.00000 2 -16.2723 2.00000 3 -16.2640 2.00000 4 -16.2183 2.00000 5 -12.5849 2.00000 6 -12.4172 2.00000 7 -11.7280 2.00000 8 -11.7245 2.00000 9 -11.6594 2.00000 10 -11.5994 2.00000 11 -7.2389 2.00000 12 -7.0489 2.00000 13 -5.2953 2.00192 14 -5.2237 2.00846 15 -5.1739 2.01965 16 -5.1670 2.02177 17 -5.0830 2.05704 18 -5.0569 2.06689 19 -5.0266 2.07069 20 -4.9818 2.04446 21 -4.9589 2.00751 22 -4.9379 1.95491 23 -4.9042 1.82756 24 -4.8883 1.74751 25 -4.8835 1.72057 26 -4.8674 1.62340 27 -4.8584 1.56364 28 -4.8372 1.41014 29 -4.8274 1.33449 30 -4.8127 1.21543 31 -4.7989 1.10032 32 -4.7884 1.01178 33 -4.7789 0.93157 34 -4.7652 0.81650 35 -4.7484 0.68014 36 -4.7318 0.55229 37 -4.7284 0.52727 38 -4.7234 0.49075 39 -4.7120 0.41251 40 -4.6860 0.25453 41 -4.6770 0.20763 42 -4.6624 0.14008 43 -4.6367 0.04689 44 -4.6307 0.02970 45 -4.6226 0.00914 46 -4.6196 0.00212 47 -4.5707 -0.06327 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6336 2.00000 2 -16.2723 2.00000 3 -16.2640 2.00000 4 -16.2183 2.00000 5 -12.5849 2.00000 6 -12.4172 2.00000 7 -11.7279 2.00000 8 -11.7245 2.00000 9 -11.6594 2.00000 10 -11.5995 2.00000 11 -7.2388 2.00000 12 -7.0489 2.00000 13 -5.3061 2.00150 14 -5.2525 2.00483 15 -5.1843 2.01669 16 -5.1352 2.03357 17 -5.0641 2.06457 18 -5.0477 2.06921 19 -5.0245 2.07047 20 -4.9897 2.05294 21 -4.9517 1.99166 22 -4.9292 1.92724 23 -4.9064 1.83743 24 -4.8867 1.73837 25 -4.8697 1.63774 26 -4.8612 1.58293 27 -4.8505 1.50879 28 -4.8257 1.32085 29 -4.8210 1.28368 30 -4.8110 1.20126 31 -4.8047 1.14942 32 -4.7850 0.98300 33 -4.7838 0.97274 34 -4.7705 0.86094 35 -4.7658 0.82152 36 -4.7419 0.62882 37 -4.7353 0.57875 38 -4.7199 0.46609 39 -4.7109 0.40469 40 -4.7056 0.37055 41 -4.6821 0.23355 42 -4.6610 0.13393 43 -4.6455 0.07510 44 -4.6365 0.04629 45 -4.6282 0.02299 46 -4.5880 -0.04913 47 -4.5725 -0.06222 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.699 -0.323 -0.011 -0.010 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000 -0.011 0.009 1.015 0.025 0.013 -0.001 -0.001 -0.000 -0.010 0.007 0.025 1.001 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.013 -0.009 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.73667 -184.43321 -342.37828 -37.59940 -12.98353 2.60379 Hartree 326.21495 393.32807 261.74696 -26.72626 -12.14640 11.82228 E(xc) -193.35501 -193.26038 -193.38826 0.01837 -0.06955 -0.02336 Local -719.34784 -841.93325 -541.58032 68.03505 25.85555 -5.94012 n-local 173.49968 167.93088 163.87727 -1.55787 0.10605 -3.92793 augment -34.81778 -33.56989 -32.42237 0.32577 0.02561 1.02763 Kinetic 668.12686 668.50292 664.70180 -2.92021 0.53268 -5.14328 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.9465197 -17.9655779 -13.9738969 -0.4245508 1.3204214 0.4190135 in kB -11.8283113 -13.3259452 -10.3651207 -0.3149100 0.9794209 0.3108028 external PRESSURE = -11.8397924 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+02 -.626E+00 -.436E+01 -.118E+02 0.834E+00 0.445E+01 0.132E+00 -.217E+00 -.104E+00 0.575E-02 -.701E-02 0.111E-01 0.100E+02 -.131E+01 -.358E+01 -.102E+02 0.139E+01 0.335E+01 0.176E+00 -.384E-01 0.315E+00 0.556E-02 0.840E-02 0.211E-02 -.289E+02 -.857E+01 -.977E+00 0.288E+02 0.889E+01 0.840E+00 0.480E-01 -.345E+00 0.158E+00 -.244E-02 0.558E-02 -.546E-02 0.116E+01 0.555E+01 0.240E+01 -.132E+01 -.541E+01 -.215E+01 0.140E+00 -.129E+00 -.296E+00 0.301E-02 0.641E-04 -.416E-02 0.528E+01 0.170E+02 -.683E+01 -.798E+01 -.187E+02 0.851E+01 0.265E+01 0.173E+01 -.170E+01 -.205E-02 -.212E-02 -.495E-03 -.670E+01 -.189E+01 -.458E+01 0.678E+01 0.187E+01 0.437E+01 -.141E-01 0.222E-01 0.245E+00 -.431E-02 -.118E-02 0.461E-02 -.688E+01 0.389E+01 0.204E+01 0.704E+01 -.419E+01 -.181E+01 -.202E+00 0.352E+00 -.300E+00 -.292E-02 0.228E-03 -.731E-03 0.140E+01 0.367E+01 0.490E+00 -.133E+01 -.357E+01 -.495E+00 -.736E-01 -.131E+00 0.777E-02 0.153E-02 -.571E-02 0.844E-03 0.308E+02 -.167E+02 0.361E+01 -.334E+02 0.184E+02 -.262E+01 0.258E+01 -.174E+01 -.988E+00 0.556E-02 0.817E-03 0.646E-03 0.201E+01 0.661E+01 0.346E+01 -.170E+01 -.633E+01 -.319E+01 -.325E+00 -.288E+00 -.293E+00 0.810E-02 0.105E-01 -.704E-03 -.792E+01 0.632E+01 0.693E+01 0.103E+02 -.832E+01 -.750E+01 -.228E+01 0.197E+01 0.551E+00 0.120E-02 0.105E-02 -.114E-03 -.299E+01 -.108E+01 0.156E+01 0.295E+01 0.109E+01 -.156E+01 -.184E-01 0.260E-01 -.198E-01 -.977E-03 -.173E-03 0.722E-03 -.190E+02 -.341E+01 0.594E+01 0.215E+02 0.457E+01 -.687E+01 -.256E+01 -.114E+01 0.898E+00 0.249E-02 0.119E-02 -.166E-02 0.142E+01 0.238E+00 -.122E+01 -.136E+01 -.314E+00 0.125E+01 -.196E-01 0.618E-02 -.177E-01 0.100E-02 -.289E-02 -.220E-02 -.162E+01 -.172E+01 0.160E+01 0.155E+01 0.181E+01 -.162E+01 0.622E-02 0.430E-01 0.619E-01 -.675E-04 -.904E-03 -.125E-02 -.467E+01 -.437E+01 0.106E+01 0.465E+01 0.430E+01 -.108E+01 -.242E-01 0.105E+00 -.241E-01 0.467E-04 -.783E-03 0.174E-03 -.233E+01 -.140E+01 -.297E+01 0.234E+01 0.140E+01 0.296E+01 0.838E-03 0.360E-02 0.378E-01 -.610E-03 0.984E-03 -.208E-03 0.189E+01 -.614E+00 -.200E+01 -.187E+01 0.574E+00 0.201E+01 -.189E-01 0.273E-01 -.548E-02 0.827E-03 -.312E-03 -.256E-03 0.596E+01 0.590E+00 0.101E+00 -.595E+01 -.634E+00 -.105E+00 -.151E-01 0.224E-01 -.243E-01 0.271E-02 0.114E-02 0.320E-02 0.259E+01 0.160E-01 -.192E+01 -.263E+01 -.215E-01 0.189E+01 -.157E-01 -.266E-01 0.852E-02 0.181E-02 -.579E-03 0.751E-04 -.110E+01 -.604E+00 0.497E+00 0.110E+01 0.668E+00 -.509E+00 -.509E-02 -.278E-01 0.328E-02 -.183E-02 0.186E-02 0.147E-02 0.164E+01 -.290E+00 0.113E+01 -.164E+01 0.242E+00 -.112E+01 0.894E-02 -.846E-04 -.617E-02 -.149E-02 -.294E-03 -.797E-03 0.134E+01 -.161E+01 -.283E+01 -.139E+01 0.156E+01 0.278E+01 0.284E-01 0.347E-01 0.128E-01 0.956E-03 -.387E-03 -.240E-03 0.268E+01 0.405E+00 -.220E+01 -.262E+01 -.393E+00 0.213E+01 -.293E-01 -.362E-01 0.462E-02 0.224E-03 0.255E-02 -.195E-02 0.477E+01 -.456E-01 0.890E+00 -.471E+01 -.373E-01 -.811E+00 0.122E-01 0.317E-01 -.458E-01 0.304E-03 0.102E-02 0.128E-02 -.129E+01 0.534E+00 -.869E+00 0.140E+01 -.594E+00 0.935E+00 0.127E-01 0.854E-01 0.133E-01 -.216E-02 -.144E-02 0.267E-03 -.167E+01 -.156E+01 -.259E+01 0.162E+01 0.161E+01 0.255E+01 -.217E-01 -.453E-01 0.320E-01 0.117E-03 0.777E-03 -.471E-03 0.459E+01 -.825E+00 0.343E+01 -.456E+01 0.885E+00 -.342E+01 0.210E-01 -.339E-01 0.296E-01 0.163E-03 -.284E-02 -.195E-03 -.439E+01 0.157E+01 0.322E+01 0.442E+01 -.157E+01 -.317E+01 -.358E-01 -.403E-01 0.934E-02 -.262E-02 0.410E-03 -.884E-03 ----------------------------------------------------------------------------------------------- -.187E+00 -.243E+00 0.143E+01 -.204E-13 0.127E-13 -.622E-14 0.156E+00 0.219E+00 -.143E+01 0.199E-01 0.992E-02 0.476E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39654 12.39457 6.08502 -0.002313 -0.014644 -0.002388 14.50638 7.07298 9.77746 0.019234 0.055399 0.091045 6.72371 5.37100 5.14733 -0.023155 -0.018592 0.015860 1.91361 3.42096 11.54934 -0.020578 0.005482 -0.048962 4.37931 1.07941 5.31617 -0.052400 -0.022635 -0.011221 7.62895 2.84282 10.55786 0.066511 -0.000410 0.036726 4.81457 -0.87094 11.86925 -0.037672 0.050995 -0.074822 10.08275 0.13702 6.69300 0.000681 -0.038735 0.004106 0.02122 8.50018 3.76813 0.013319 -0.018957 0.002583 2.83640 5.41975 4.28480 -0.004222 0.004916 -0.016255 1.16548 7.52067 3.47090 0.061304 -0.030378 -0.017048 8.06231 7.86131 1.73900 -0.051980 0.041677 -0.016481 5.72399 1.66555 4.84885 -0.013241 0.028094 -0.030083 11.87824 12.41786 11.60640 0.041962 -0.072206 0.018982 1.78236 8.39839 0.31259 -0.059363 0.139420 0.041632 4.60955 8.71860 4.04295 -0.040441 0.032413 -0.041626 3.67463 7.37563 8.32654 0.004989 0.002658 0.025977 10.49020 8.94920 10.57032 -0.001582 -0.013089 -0.003924 14.28248 4.32290 5.33270 -0.003463 -0.019436 -0.024725 13.16168 2.79044 8.68111 -0.047972 -0.032257 -0.027185 10.56118 5.01550 6.11891 -0.013104 0.038329 -0.007546 11.89287 3.22173 2.36507 0.008193 -0.048624 -0.003327 -0.10779 10.98454 9.82019 -0.028385 -0.009795 -0.038577 11.30593 5.19063 10.82868 0.031437 -0.021454 -0.071020 12.34575 8.17440 6.88874 0.067454 -0.049711 0.034029 6.88740 9.78015 8.21613 0.120867 0.024813 0.080121 7.79664 6.74277 8.93027 -0.070202 0.005250 -0.003601 12.63869 -0.78798 3.05747 0.048245 0.023235 0.036555 8.02437 1.77886 3.07176 -0.014122 -0.041760 0.051175 ----------------------------------------------------------------------------------- total drift: -0.011161 -0.014007 0.001206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1521324921 eV energy without entropy= -20.5752686905 energy(sigma->0) = -20.95984456 d Force = 0.1924515E-01[ 0.201E-01, 0.184E-01] d Energy = 0.1923070E-01 0.145E-04 d Force =-0.1298150E+00[-0.135E+00,-0.125E+00] d Ewald =-0.1298195E+00 0.452E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.712E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 173.3283 eigenvalue spectrum of G is838.8091838.8091228.1970228.1970121.0793121.0793 54.0293 54.0293 36.2569 22.7813 9.9509 9.9509 10.4121 13.1712 13.1712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5590643E-01 (-0.9708025E+00) number of electron 64.0000013 magnetization augmentation part -0.5545217 magnetization free energy = -0.210962248534E+02 energy without entropy= -0.205150781182E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.8908076E-01 (-0.3677475E-01) number of electron 64.0000025 magnetization augmentation part -0.4131860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0285 0.0285 free energy = -0.211853056170E+02 energy without entropy= -0.206908969528E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.6883876E-01 (-0.2189759E-01) number of electron 64.0000010 magnetization augmentation part -0.5446697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0793 0.1391 0.0195 free energy = -0.211164668564E+02 energy without entropy= -0.205457047736E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 4) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1328047E-01 (-0.9271483E-02) number of electron 64.0000015 magnetization augmentation part -0.6768700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0955 0.2389 0.0291 0.0186 free energy = -0.211297473227E+02 energy without entropy= -0.205308920947E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 5) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8911447E-02 (-0.9475303E-02) number of electron 64.0000011 magnetization augmentation part -0.5296677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1132 0.3559 0.0554 0.0184 0.0230 free energy = -0.211208358761E+02 energy without entropy= -0.205484888731E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9154231E-02 (-0.9057281E-02) number of electron 64.0000015 magnetization augmentation part -0.4758847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1328 0.5101 0.0880 0.0293 0.0193 0.0173 free energy = -0.211299901068E+02 energy without entropy= -0.205719030379E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 7) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.1547612E-01 (-0.6153289E-02) number of electron 64.0000014 magnetization augmentation part -0.5610046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1457 0.5859 0.1483 0.0749 0.0285 0.0191 0.0173 free energy = -0.211145139897E+02 energy without entropy= -0.205332915917E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 8) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.8794213E-03 (-0.1300309E-02) number of electron 64.0000013 magnetization augmentation part -0.5593750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1324 0.5823 0.1599 0.0769 0.0431 0.0284 0.0191 0.0172 free energy = -0.211153934110E+02 energy without entropy= -0.205324040413E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 9) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.6455260E-03 (-0.9652639E-03) number of electron 64.0000015 magnetization augmentation part -0.5355670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1407 0.4724 0.3688 0.1267 0.0740 0.0284 0.0173 0.0195 0.0189 free energy = -0.211160389370E+02 energy without entropy= -0.205470101279E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1466470E-02 (-0.6799048E-03) number of electron 64.0000013 magnetization augmentation part -0.5498305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1806 0.6037 0.6037 0.1541 0.1074 0.0727 0.0284 0.0173 0.0190 0.0195 free energy = -0.211145724665E+02 energy without entropy= -0.205351751129E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 11) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.6125511E-03 (-0.2992201E-03) number of electron 64.0000013 magnetization augmentation part -0.5484910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2349 0.8932 0.8932 0.1917 0.1271 0.0869 0.0725 0.0284 0.0173 0.0190 0.0195 free energy = -0.211151850176E+02 energy without entropy= -0.205366564771E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1245242E-03 (-0.2279734E-03) number of electron 64.0000014 magnetization augmentation part -0.5514197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2862 1.2017 1.2017 0.2398 0.1571 0.1140 0.0722 0.0773 0.0284 0.0173 0.0190 0.0195 free energy = -0.211150604935E+02 energy without entropy= -0.205349496582E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 13) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1856220E-03 (-0.1440438E-03) number of electron 64.0000013 magnetization augmentation part -0.5486835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3078 1.6707 1.0451 0.2995 0.1901 0.1443 0.1113 0.0763 0.0717 0.0284 0.0173 0.0190 0.0195 free energy = -0.211148748715E+02 energy without entropy= -0.205368316917E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7934198E-04 (-0.7899456E-04) number of electron 64.0000013 magnetization augmentation part -0.5531105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3266 2.0220 0.9616 0.4457 0.2244 0.1539 0.1155 0.0920 0.0753 0.0718 0.0284 0.0173 0.0190 0.0195 free energy = -0.211149542135E+02 energy without entropy= -0.205338416078E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 15) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2815267E-04 (-0.6959115E-04) number of electron 64.0000013 magnetization augmentation part -0.5525081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3294 2.1375 0.9291 0.5586 0.2434 0.1631 0.1518 0.1134 0.0840 0.0748 0.0716 0.0284 0.0173 0.0190 0.0195 free energy = -0.211149260608E+02 energy without entropy= -0.205354884811E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1469042E-04 (-0.3685679E-04) number of electron 64.0000013 magnetization augmentation part -0.5527125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3352 2.2137 0.8523 0.7231 0.3185 0.2109 0.1583 0.1274 0.1111 0.0824 0.0747 0.0716 0.0284 0.0173 0.0190 0.0195 free energy = -0.211149113704E+02 energy without entropy= -0.205349576266E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 17) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.7373063E-05 (-0.1889782E-04) number of electron 64.0000013 magnetization augmentation part -0.5518062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3588 2.3203 0.9430 0.9430 0.4450 0.2311 0.1652 0.1499 0.1213 0.1105 0.0816 0.0745 0.0716 0.0284 0.0173 0.0190 0.0195 free energy = -0.211149187435E+02 energy without entropy= -0.205356703895E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 18) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1130801E-04 (-0.8115578E-05) number of electron 64.0000013 magnetization augmentation part -0.5512779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3655 2.3772 1.0348 1.0348 0.4814 0.2161 0.2161 0.1579 0.1579 0.1179 0.1074 0.0816 0.0744 0.0716 0.0284 0.0173 0.0190 0.0195 free energy = -0.211149074355E+02 energy without entropy= -0.205355983641E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 19) --------------------------------------- eigenvalue-minimisations : 269 total energy-change (2. order) :-0.3639011E-06 (-0.2195718E-05) number of electron 64.0000013 magnetization augmentation part -0.5512779 magnetization free energy = -0.211149077994E+02 energy without entropy= -0.205355790818E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8031 2 -74.0115 3 -73.9840 4 -96.2091 5 -95.6726 6 -96.1065 7 -96.1065 8 -96.3289 9 -95.7166 10 -78.8799 11 -40.8300 12 -40.5228 13 -41.0710 14 -40.6025 15 -40.2498 16 -40.4680 17 -40.5955 18 -40.7051 19 -40.7307 20 -40.5923 21 -40.6884 22 -40.6196 23 -40.6461 24 -40.6685 25 -40.5159 26 -40.2899 27 -40.6503 28 -40.3719 29 -40.1324 E-fermi : -4.7870 XC(G=0): -3.4216 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6334 2.00000 2 -16.2723 2.00000 3 -16.2641 2.00000 4 -16.2182 2.00000 5 -12.5778 2.00000 6 -12.4242 2.00000 7 -11.7278 2.00000 8 -11.7243 2.00000 9 -11.6583 2.00000 10 -11.5985 2.00000 11 -7.2345 2.00000 12 -7.0556 2.00000 13 -5.2985 2.00178 14 -5.2348 2.00686 15 -5.1999 2.01290 16 -5.0902 2.05387 17 -5.0705 2.06223 18 -5.0499 2.06873 19 -5.0357 2.07081 20 -5.0083 2.06588 21 -4.9486 1.98405 22 -4.9383 1.95607 23 -4.9233 1.90648 24 -4.8895 1.75370 25 -4.8807 1.70453 26 -4.8680 1.62718 27 -4.8591 1.56815 28 -4.8514 1.51506 29 -4.8186 1.26378 30 -4.8120 1.20982 31 -4.8070 1.16802 32 -4.7981 1.09351 33 -4.7829 0.96558 34 -4.7646 0.81140 35 -4.7614 0.78493 36 -4.7504 0.69612 37 -4.7237 0.49309 38 -4.7093 0.39386 39 -4.6968 0.31578 40 -4.6897 0.27481 41 -4.6684 0.16634 42 -4.6596 0.12818 43 -4.6513 0.09567 44 -4.6366 0.04638 45 -4.6176 -0.00231 46 -4.6017 -0.03139 47 -4.5763 -0.05965 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2723 2.00000 3 -16.2640 2.00000 4 -16.2182 2.00000 5 -12.5778 2.00000 6 -12.4241 2.00000 7 -11.7278 2.00000 8 -11.7243 2.00000 9 -11.6583 2.00000 10 -11.5986 2.00000 11 -7.2344 2.00000 12 -7.0555 2.00000 13 -5.3164 2.00117 14 -5.2521 2.00488 15 -5.1456 2.02943 16 -5.1312 2.03530 17 -5.0860 2.05574 18 -5.0467 2.06941 19 -5.0317 2.07092 20 -4.9670 2.02283 21 -4.9466 1.97898 22 -4.9308 1.93260 23 -4.9208 1.89712 24 -4.9003 1.80894 25 -4.8737 1.66274 26 -4.8704 1.64208 27 -4.8486 1.49465 28 -4.8368 1.40692 29 -4.8237 1.30439 30 -4.8070 1.16825 31 -4.8038 1.14156 32 -4.7909 1.03272 33 -4.7773 0.91795 34 -4.7595 0.76978 35 -4.7560 0.74139 36 -4.7429 0.63639 37 -4.7375 0.59504 38 -4.7275 0.52056 39 -4.7123 0.41411 40 -4.6996 0.33266 41 -4.6759 0.20198 42 -4.6663 0.15680 43 -4.6326 0.03477 44 -4.6297 0.02687 45 -4.6117 -0.01433 46 -4.6010 -0.03247 47 -4.5879 -0.04930 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2723 2.00000 3 -16.2640 2.00000 4 -16.2182 2.00000 5 -12.5778 2.00000 6 -12.4242 2.00000 7 -11.7278 2.00000 8 -11.7243 2.00000 9 -11.6583 2.00000 10 -11.5985 2.00000 11 -7.2345 2.00000 12 -7.0555 2.00000 13 -5.2947 2.00195 14 -5.2222 2.00870 15 -5.1718 2.02029 16 -5.1656 2.02225 17 -5.0826 2.05726 18 -5.0550 2.06743 19 -5.0249 2.07051 20 -4.9817 2.04433 21 -4.9570 2.00345 22 -4.9373 1.95327 23 -4.9030 1.82177 24 -4.8891 1.75182 25 -4.8837 1.72146 26 -4.8672 1.62179 27 -4.8577 1.55870 28 -4.8374 1.41146 29 -4.8295 1.35050 30 -4.8122 1.21097 31 -4.7989 1.10017 32 -4.7893 1.01910 33 -4.7785 0.92784 34 -4.7653 0.81782 35 -4.7489 0.68395 36 -4.7316 0.55038 37 -4.7279 0.52325 38 -4.7240 0.49474 39 -4.7123 0.41380 40 -4.6865 0.25693 41 -4.6777 0.21082 42 -4.6632 0.14320 43 -4.6374 0.04900 44 -4.6311 0.03068 45 -4.6230 0.01006 46 -4.6190 0.00078 47 -4.5701 -0.06364 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6331 2.00000 2 -16.2723 2.00000 3 -16.2640 2.00000 4 -16.2182 2.00000 5 -12.5778 2.00000 6 -12.4241 2.00000 7 -11.7278 2.00000 8 -11.7243 2.00000 9 -11.6583 2.00000 10 -11.5986 2.00000 11 -7.2344 2.00000 12 -7.0555 2.00000 13 -5.3042 2.00156 14 -5.2500 2.00508 15 -5.1838 2.01683 16 -5.1353 2.03357 17 -5.0655 2.06410 18 -5.0469 2.06937 19 -5.0217 2.07004 20 -4.9907 2.05383 21 -4.9504 1.98851 22 -4.9289 1.92612 23 -4.9050 1.83096 24 -4.8857 1.73302 25 -4.8697 1.63759 26 -4.8600 1.57442 27 -4.8491 1.49862 28 -4.8263 1.32567 29 -4.8198 1.27333 30 -4.8106 1.19831 31 -4.8048 1.15010 32 -4.7853 0.98534 33 -4.7834 0.96910 34 -4.7704 0.85991 35 -4.7661 0.82432 36 -4.7414 0.62502 37 -4.7363 0.58590 38 -4.7205 0.46995 39 -4.7117 0.40985 40 -4.7069 0.37845 41 -4.6804 0.22466 42 -4.6603 0.13108 43 -4.6441 0.07042 44 -4.6371 0.04807 45 -4.6290 0.02499 46 -4.5892 -0.04794 47 -4.5730 -0.06190 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.700 -0.323 -0.012 -0.011 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.008 -0.011 -0.000 -0.000 0.000 -0.012 0.009 1.015 0.024 0.014 -0.001 -0.001 -0.000 -0.011 0.008 0.024 1.002 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.20670 -185.71913 -342.66031 -37.32776 -12.62361 2.29075 Hartree 326.95135 392.19758 261.22150 -26.46474 -11.85619 11.60692 E(xc) -193.35222 -193.25751 -193.38511 0.01910 -0.06891 -0.02213 Local -720.52775 -839.49475 -540.82966 67.52464 25.20058 -5.30823 n-local 173.38978 167.91390 163.86871 -1.57322 0.10506 -3.99611 augment -34.79868 -33.57163 -32.42714 0.32957 0.02443 1.04674 Kinetic 668.18710 668.49244 664.82695 -2.92909 0.52274 -5.20071 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8878381 -17.9698102 -13.9157620 -0.4214914 1.3040961 0.4172379 in kB -11.7847843 -13.3290845 -10.3219992 -0.3126407 0.9673117 0.3094857 external PRESSURE = -11.8119560 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.118E+02 -.473E+00 -.441E+01 -.120E+02 0.657E+00 0.452E+01 0.155E+00 -.202E+00 -.121E+00 0.599E-02 0.704E-02 -.471E-02 0.990E+01 -.135E+01 -.357E+01 -.100E+02 0.145E+01 0.334E+01 0.138E+00 -.451E-01 0.329E+00 -.953E-02 -.408E-02 -.386E-02 -.287E+02 -.859E+01 -.991E+00 0.286E+02 0.893E+01 0.851E+00 0.610E-01 -.352E+00 0.152E+00 0.474E-02 -.721E-02 0.219E-02 0.135E+01 0.553E+01 0.281E+01 -.155E+01 -.539E+01 -.261E+01 0.181E+00 -.136E+00 -.253E+00 0.578E-02 0.321E-03 0.689E-02 0.538E+01 0.169E+02 -.708E+01 -.808E+01 -.187E+02 0.879E+01 0.265E+01 0.172E+01 -.172E+01 0.618E-02 0.143E-02 0.119E-02 -.674E+01 -.192E+01 -.449E+01 0.686E+01 0.191E+01 0.428E+01 -.529E-01 -.598E-02 0.248E+00 -.296E-02 -.588E-03 -.415E-02 -.680E+01 0.393E+01 0.221E+01 0.695E+01 -.423E+01 -.201E+01 -.171E+00 0.364E+00 -.267E+00 0.720E-02 -.148E-02 0.347E-02 0.104E+01 0.371E+01 0.437E+00 -.959E+00 -.363E+01 -.449E+00 -.739E-01 -.121E+00 0.132E-01 -.767E-02 0.268E-02 0.436E-02 0.307E+02 -.168E+02 0.350E+01 -.333E+02 0.185E+02 -.248E+01 0.257E+01 -.178E+01 -.101E+01 0.426E-02 -.408E-02 -.124E-02 0.203E+01 0.639E+01 0.324E+01 -.172E+01 -.610E+01 -.295E+01 -.326E+00 -.282E+00 -.312E+00 0.927E-02 -.185E-02 -.609E-02 -.779E+01 0.642E+01 0.696E+01 0.101E+02 -.841E+01 -.754E+01 -.227E+01 0.197E+01 0.559E+00 0.115E-02 -.204E-02 -.616E-03 -.299E+01 -.107E+01 0.157E+01 0.296E+01 0.109E+01 -.156E+01 -.188E-01 0.264E-01 -.200E-01 -.185E-03 0.963E-03 -.214E-02 -.189E+02 -.339E+01 0.599E+01 0.214E+02 0.455E+01 -.694E+01 -.255E+01 -.113E+01 0.910E+00 -.909E-03 -.179E-02 0.152E-02 0.136E+01 0.253E+00 -.124E+01 -.130E+01 -.332E+00 0.127E+01 -.203E-01 0.601E-02 -.183E-01 -.151E-02 -.457E-03 -.791E-03 -.160E+01 -.171E+01 0.164E+01 0.153E+01 0.180E+01 -.167E+01 0.669E-02 0.418E-01 0.601E-01 0.524E-03 0.402E-03 0.362E-03 -.462E+01 -.436E+01 0.101E+01 0.460E+01 0.429E+01 -.103E+01 -.241E-01 0.105E+00 -.248E-01 -.624E-05 0.160E-03 -.878E-03 -.227E+01 -.138E+01 -.299E+01 0.228E+01 0.138E+01 0.297E+01 0.117E-02 0.520E-02 0.370E-01 0.490E-03 -.104E-02 0.727E-03 0.185E+01 -.619E+00 -.198E+01 -.183E+01 0.581E+00 0.199E+01 -.194E-01 0.280E-01 -.542E-02 -.150E-02 -.225E-03 -.310E-03 0.592E+01 0.597E+00 0.875E-01 -.591E+01 -.639E+00 -.822E-01 -.152E-01 0.232E-01 -.236E-01 0.458E-03 0.752E-04 -.643E-03 0.256E+01 0.588E-01 -.193E+01 -.259E+01 -.676E-01 0.189E+01 -.161E-01 -.267E-01 0.751E-02 -.176E-02 0.293E-03 0.567E-04 -.111E+01 -.563E+00 0.482E+00 0.111E+01 0.638E+00 -.492E+00 -.446E-02 -.265E-01 0.311E-02 -.614E-03 -.108E-02 0.105E-02 0.158E+01 -.256E+00 0.107E+01 -.159E+01 0.208E+00 -.107E+01 0.853E-02 0.186E-03 -.774E-02 -.287E-03 0.128E-03 0.360E-04 0.132E+01 -.154E+01 -.277E+01 -.138E+01 0.150E+01 0.273E+01 0.289E-01 0.355E-01 0.138E-01 -.513E-03 -.100E-02 0.307E-03 0.271E+01 0.438E+00 -.220E+01 -.264E+01 -.418E+00 0.213E+01 -.269E-01 -.346E-01 0.531E-02 -.163E-02 0.770E-03 -.761E-03 0.466E+01 -.114E+00 0.891E+00 -.461E+01 0.264E-01 -.813E+00 0.109E-01 0.319E-01 -.450E-01 -.293E-03 0.275E-04 0.142E-02 -.131E+01 0.495E+00 -.893E+00 0.142E+01 -.564E+00 0.960E+00 0.120E-01 0.841E-01 0.144E-01 0.191E-02 0.766E-03 0.164E-02 -.166E+01 -.156E+01 -.257E+01 0.161E+01 0.161E+01 0.254E+01 -.221E-01 -.455E-01 0.317E-01 0.532E-03 -.161E-03 0.174E-02 0.453E+01 -.820E+00 0.338E+01 -.450E+01 0.872E+00 -.337E+01 0.211E-01 -.342E-01 0.296E-01 -.334E-03 0.693E-03 -.677E-03 -.446E+01 0.158E+01 0.324E+01 0.448E+01 -.158E+01 -.320E+01 -.365E-01 -.404E-01 0.843E-02 -.444E-03 -.117E-02 0.517E-03 ----------------------------------------------------------------------------------------------- -.216E+00 -.167E+00 0.140E+01 0.107E-13 0.222E-15 0.355E-14 0.196E+00 0.176E+00 -.141E+01 0.183E-01 -.125E-01 0.614E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40729 12.41109 6.07453 0.005810 -0.011383 -0.007102 14.49299 7.05882 9.76591 0.005660 0.048149 0.095102 6.74229 5.36596 5.13729 -0.017276 -0.021230 0.014438 1.93273 3.40823 11.58916 -0.008660 0.001316 -0.044278 4.39268 1.07704 5.32268 -0.044978 -0.025366 -0.011459 7.60277 2.83433 10.55012 0.055162 -0.010145 0.040204 4.83653 -0.89432 11.89822 -0.021050 0.055048 -0.069667 10.06708 0.14393 6.69638 -0.000713 -0.036518 0.006270 0.01842 8.50082 3.76889 0.022643 -0.029685 0.007699 2.84716 5.42247 4.28023 -0.004976 0.006671 -0.021412 1.15773 7.51589 3.46638 0.049052 -0.021822 -0.019417 8.07749 7.85582 1.73588 -0.052886 0.043869 -0.018863 5.73605 1.66233 4.84786 -0.022644 0.024584 -0.029370 11.86197 12.43398 11.58902 0.041082 -0.073048 0.012869 1.79666 8.36181 0.29995 -0.058340 0.137740 0.037155 4.61645 8.71722 4.04578 -0.043036 0.035624 -0.045198 3.66987 7.39688 8.31139 0.009888 0.009996 0.023841 10.49436 8.96422 10.57895 -0.001760 -0.009510 -0.002462 14.28255 4.33638 5.34572 -0.004975 -0.018731 -0.018611 13.16506 2.78803 8.68798 -0.049669 -0.035092 -0.029586 10.57190 5.02554 6.11909 -0.009544 0.047687 -0.006347 11.88310 3.23746 2.34305 0.002524 -0.046626 -0.015626 -0.10517 10.99936 9.83797 -0.029365 -0.001262 -0.032800 11.30643 5.19745 10.85048 0.047442 -0.013575 -0.066094 12.31214 8.17762 6.89088 0.058698 -0.055200 0.034724 6.85741 9.75650 8.19883 0.115377 0.016522 0.082894 7.81691 6.73462 8.93309 -0.072484 0.003384 -0.003248 12.62170 -0.79070 3.04834 0.047952 0.019308 0.037693 8.01684 1.79010 3.06289 -0.018932 -0.040704 0.048652 ----------------------------------------------------------------------------------- total drift: -0.001166 -0.004119 -0.008993 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.1149077994 eV energy without entropy= -20.5355790818 energy(sigma->0) = -20.92179823 d Force =-0.3704089E-01[-0.351E-01,-0.390E-01] d Energy =-0.3722469E-01 0.184E-03 d Force = 0.1037971E+01[ 0.101E+01, 0.107E+01] d Ewald = 0.1037987E+01-0.153E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.685E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 169.7104 eigenvalue spectrum of G is841.4841841.4841272.2887180.3436 88.5600 65.8630 65.8630 47.9300 47.9300 25.2812 25.2812 11.6394 11.6394 9.7131 10.3550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2775790E-01 (-0.2541597E+00) number of electron 64.0000021 magnetization augmentation part -0.5589797 magnetization free energy = -0.210871495335E+02 energy without entropy= -0.205052381971E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.6502862E-01 (-0.1725351E-01) number of electron 64.0000022 magnetization augmentation part -0.3067108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0312 0.0312 free energy = -0.211521781499E+02 energy without entropy= -0.206526821184E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.6622718E-01 (-0.1032013E-01) number of electron 64.0000021 magnetization augmentation part -0.5595537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0664 0.1054 0.0275 free energy = -0.210859509731E+02 energy without entropy= -0.205116882006E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 4) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1195839E-01 (-0.4182423E-02) number of electron 64.0000019 magnetization augmentation part -0.5944381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0754 0.1760 0.0289 0.0213 free energy = -0.210979093604E+02 energy without entropy= -0.205049249991E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 5) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.6764452E-02 (-0.2859638E-02) number of electron 64.0000021 magnetization augmentation part -0.5455299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1328 0.4022 0.0807 0.0290 0.0193 free energy = -0.210911449083E+02 energy without entropy= -0.205109604574E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4960393E-02 (-0.2403092E-02) number of electron 64.0000020 magnetization augmentation part -0.5343571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1278 0.4811 0.0869 0.0292 0.0188 0.0230 free energy = -0.210961053014E+02 energy without entropy= -0.205254027828E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 7) --------------------------------------- eigenvalue-minimisations : 527 total energy-change (2. order) : 0.4155094E-02 (-0.2309030E-02) number of electron 64.0000021 magnetization augmentation part -0.5596705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1518 0.6348 0.1353 0.0752 0.0289 0.0195 0.0173 free energy = -0.210919502075E+02 energy without entropy= -0.205120668215E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 8) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.1283659E-03 (-0.7163083E-03) number of electron 64.0000020 magnetization augmentation part -0.5587838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1354 0.6384 0.1410 0.0763 0.0290 0.0265 0.0196 0.0173 free energy = -0.210918218416E+02 energy without entropy= -0.205081556511E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 9) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) : 0.1353838E-03 (-0.2683797E-03) number of electron 64.0000022 magnetization augmentation part -0.5456002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1512 0.5394 0.3885 0.1245 0.0743 0.0289 0.0196 0.0177 0.0169 free energy = -0.210916864578E+02 energy without entropy= -0.205150895268E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3593295E-06 (-0.1398126E-03) number of electron 64.0000021 magnetization augmentation part -0.5522711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1920 0.6584 0.6584 0.1355 0.1188 0.0740 0.0289 0.0196 0.0177 0.0169 free energy = -0.210916860984E+02 energy without entropy= -0.205108892909E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 11) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.8241201E-04 (-0.1079745E-03) number of electron 64.0000021 magnetization augmentation part -0.5489274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2371 0.9056 0.9056 0.1880 0.1310 0.0738 0.0844 0.0289 0.0196 0.0177 0.0169 free energy = -0.210917685104E+02 energy without entropy= -0.205129665681E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.6361526E-04 (-0.8769809E-04) number of electron 64.0000021 magnetization augmentation part -0.5511638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2855 1.1932 1.1932 0.2623 0.1415 0.1175 0.0757 0.0738 0.0289 0.0196 0.0177 0.0169 free energy = -0.210917048952E+02 energy without entropy= -0.205109973055E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) : 0.3726579E-04 (-0.4353118E-04) number of electron 64.0000021 magnetization augmentation part -0.5509051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3103 1.7136 1.0399 0.3238 0.1755 0.1316 0.1093 0.0744 0.0720 0.0289 0.0196 0.0177 0.0169 free energy = -0.210916676294E+02 energy without entropy= -0.205117230394E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 14) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1607690E-04 (-0.2608946E-04) number of electron 64.0000021 magnetization augmentation part -0.5504583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3301 2.0940 0.9633 0.4342 0.2273 0.1368 0.1206 0.0862 0.0744 0.0719 0.0289 0.0196 0.0177 0.0169 free energy = -0.210916837063E+02 energy without entropy= -0.205120156883E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 15) --------------------------------------- eigenvalue-minimisations : 370 total energy-change (2. order) : 0.1323216E-04 (-0.1273814E-04) number of electron 64.0000021 magnetization augmentation part -0.5515243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3233 2.1705 0.9441 0.4377 0.2430 0.1499 0.1499 0.1179 0.0849 0.0745 0.0713 0.0289 0.0196 0.0177 0.0169 free energy = -0.210916704741E+02 energy without entropy= -0.205113950738E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 16) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) : 0.4509053E-05 (-0.6051733E-05) number of electron 64.0000021 magnetization augmentation part -0.5515243 magnetization free energy = -0.210916659651E+02 energy without entropy= -0.205116627388E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8034 2 -74.0120 3 -73.9854 4 -96.2074 5 -95.6730 6 -96.1050 7 -96.1054 8 -96.3289 9 -95.7207 10 -78.8804 11 -40.8328 12 -40.5244 13 -41.0708 14 -40.6020 15 -40.2528 16 -40.4711 17 -40.5996 18 -40.7057 19 -40.7308 20 -40.5944 21 -40.6895 22 -40.6202 23 -40.6454 24 -40.6687 25 -40.5154 26 -40.2894 27 -40.6490 28 -40.3709 29 -40.1349 E-fermi : -4.7873 XC(G=0): -3.4220 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6335 2.00000 2 -16.2728 2.00000 3 -16.2646 2.00000 4 -16.2185 2.00000 5 -12.5775 2.00000 6 -12.4284 2.00000 7 -11.7278 2.00000 8 -11.7241 2.00000 9 -11.6573 2.00000 10 -11.5977 2.00000 11 -7.2347 2.00000 12 -7.0591 2.00000 13 -5.2973 2.00185 14 -5.2327 2.00718 15 -5.1974 2.01354 16 -5.0906 2.05384 17 -5.0706 2.06231 18 -5.0487 2.06906 19 -5.0349 2.07086 20 -5.0096 2.06632 21 -4.9481 1.98207 22 -4.9387 1.95638 23 -4.9235 1.90620 24 -4.8898 1.75387 25 -4.8809 1.70396 26 -4.8679 1.62462 27 -4.8596 1.56945 28 -4.8524 1.51954 29 -4.8194 1.26794 30 -4.8126 1.21188 31 -4.8071 1.16620 32 -4.7984 1.09378 33 -4.7835 0.96771 34 -4.7643 0.80680 35 -4.7617 0.78492 36 -4.7507 0.69593 37 -4.7241 0.49332 38 -4.7099 0.39595 39 -4.6969 0.31499 40 -4.6906 0.27825 41 -4.6692 0.16842 42 -4.6596 0.12695 43 -4.6521 0.09742 44 -4.6361 0.04403 45 -4.6176 -0.00283 46 -4.6026 -0.03048 47 -4.5754 -0.06051 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6334 2.00000 2 -16.2728 2.00000 3 -16.2645 2.00000 4 -16.2185 2.00000 5 -12.5775 2.00000 6 -12.4283 2.00000 7 -11.7278 2.00000 8 -11.7241 2.00000 9 -11.6573 2.00000 10 -11.5978 2.00000 11 -7.2346 2.00000 12 -7.0591 2.00000 13 -5.3142 2.00124 14 -5.2502 2.00510 15 -5.1458 2.02946 16 -5.1303 2.03579 17 -5.0848 2.05642 18 -5.0474 2.06932 19 -5.0318 2.07091 20 -4.9673 2.02273 21 -4.9468 1.97870 22 -4.9309 1.93212 23 -4.9199 1.89239 24 -4.9009 1.81010 25 -4.8733 1.65851 26 -4.8705 1.64075 27 -4.8489 1.49470 28 -4.8367 1.40390 29 -4.8244 1.30793 30 -4.8077 1.17181 31 -4.8038 1.13937 32 -4.7910 1.03110 33 -4.7778 0.92003 34 -4.7604 0.77484 35 -4.7561 0.73948 36 -4.7435 0.63913 37 -4.7367 0.58638 38 -4.7278 0.52045 39 -4.7124 0.41258 40 -4.7002 0.33440 41 -4.6759 0.20053 42 -4.6671 0.15883 43 -4.6329 0.03482 44 -4.6299 0.02662 45 -4.6123 -0.01375 46 -4.6009 -0.03311 47 -4.5889 -0.04855 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6334 2.00000 2 -16.2728 2.00000 3 -16.2645 2.00000 4 -16.2185 2.00000 5 -12.5775 2.00000 6 -12.4283 2.00000 7 -11.7278 2.00000 8 -11.7241 2.00000 9 -11.6573 2.00000 10 -11.5977 2.00000 11 -7.2347 2.00000 12 -7.0591 2.00000 13 -5.2927 2.00205 14 -5.2196 2.00917 15 -5.1716 2.02044 16 -5.1643 2.02277 17 -5.0833 2.05706 18 -5.0541 2.06777 19 -5.0248 2.07046 20 -4.9820 2.04432 21 -4.9566 2.00204 22 -4.9375 1.95298 23 -4.9032 1.82111 24 -4.8891 1.75021 25 -4.8837 1.72003 26 -4.8678 1.62400 27 -4.8573 1.55376 28 -4.8377 1.41153 29 -4.8306 1.35739 30 -4.8125 1.21095 31 -4.7991 1.09931 32 -4.7904 1.02584 33 -4.7792 0.93118 34 -4.7650 0.81246 35 -4.7491 0.68340 36 -4.7317 0.54932 37 -4.7280 0.52140 38 -4.7254 0.50312 39 -4.7122 0.41109 40 -4.6868 0.25727 41 -4.6781 0.21142 42 -4.6642 0.14630 43 -4.6376 0.04866 44 -4.6316 0.03121 45 -4.6235 0.01042 46 -4.6194 0.00101 47 -4.5694 -0.06419 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6333 2.00000 2 -16.2728 2.00000 3 -16.2645 2.00000 4 -16.2184 2.00000 5 -12.5775 2.00000 6 -12.4283 2.00000 7 -11.7278 2.00000 8 -11.7240 2.00000 9 -11.6573 2.00000 10 -11.5978 2.00000 11 -7.2346 2.00000 12 -7.0590 2.00000 13 -5.3014 2.00168 14 -5.2483 2.00529 15 -5.1833 2.01706 16 -5.1354 2.03363 17 -5.0667 2.06375 18 -5.0469 2.06942 19 -5.0200 2.06965 20 -4.9911 2.05402 21 -4.9504 1.98781 22 -4.9293 1.92650 23 -4.9046 1.82788 24 -4.8852 1.72864 25 -4.8693 1.63370 26 -4.8603 1.57450 27 -4.8491 1.49658 28 -4.8267 1.32639 29 -4.8197 1.26999 30 -4.8107 1.19676 31 -4.8049 1.14793 32 -4.7854 0.98389 33 -4.7838 0.97046 34 -4.7703 0.85698 35 -4.7667 0.82625 36 -4.7417 0.62467 37 -4.7375 0.59257 38 -4.7206 0.46869 39 -4.7122 0.41135 40 -4.7075 0.38031 41 -4.6802 0.22210 42 -4.6607 0.13154 43 -4.6449 0.07188 44 -4.6369 0.04649 45 -4.6299 0.02678 46 -4.5900 -0.04740 47 -4.5736 -0.06170 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.700 -0.323 -0.012 -0.011 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.008 -0.011 -0.000 -0.000 0.000 -0.012 0.009 1.015 0.025 0.014 -0.001 -0.001 -0.000 -0.011 0.008 0.025 1.001 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.014 -0.009 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.04716 -186.35000 -342.64854 -37.44759 -12.67976 2.22086 Hartree 327.24730 391.54395 260.97025 -26.55055 -11.85968 11.39453 E(xc) -193.35129 -193.25480 -193.38243 0.01898 -0.06853 -0.02084 Local -721.00811 -838.17293 -540.65292 67.80151 25.28489 -5.02806 n-local 173.42854 167.93139 163.90591 -1.61582 0.07760 -3.98015 augment -34.80052 -33.56921 -32.43147 0.34196 0.03067 1.04331 Kinetic 668.21187 668.41619 664.80235 -2.94952 0.51956 -5.24213 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8500724 -17.9861059 -13.9675608 -0.4010210 1.3047587 0.3875262 in kB -11.7567716 -13.3411718 -10.3604210 -0.2974568 0.9678031 0.2874470 external PRESSURE = -11.8194548 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.118E+02 -.476E+00 -.437E+01 -.119E+02 0.670E+00 0.448E+01 0.152E+00 -.206E+00 -.114E+00 0.474E-02 0.111E-03 -.192E-02 0.986E+01 -.127E+01 -.371E+01 -.999E+01 0.134E+01 0.347E+01 0.144E+00 -.444E-02 0.321E+00 0.283E-02 -.399E-02 0.104E-01 -.286E+02 -.860E+01 -.935E+00 0.286E+02 0.893E+01 0.803E+00 0.580E-01 -.348E+00 0.146E+00 -.123E-01 0.891E-03 -.162E-02 0.148E+01 0.544E+01 0.289E+01 -.168E+01 -.530E+01 -.268E+01 0.199E+00 -.154E+00 -.242E+00 -.215E-02 0.195E-02 0.244E-02 0.549E+01 0.169E+02 -.712E+01 -.819E+01 -.186E+02 0.883E+01 0.267E+01 0.171E+01 -.172E+01 -.351E-02 0.347E-02 -.234E-02 -.676E+01 -.191E+01 -.454E+01 0.687E+01 0.190E+01 0.433E+01 -.480E-01 0.229E-02 0.245E+00 -.906E-02 0.186E-02 0.222E-02 -.679E+01 0.396E+01 0.229E+01 0.695E+01 -.428E+01 -.210E+01 -.185E+00 0.382E+00 -.256E+00 -.192E-02 -.465E-03 0.305E-02 0.951E+00 0.376E+01 0.407E+00 -.880E+00 -.368E+01 -.418E+00 -.678E-01 -.108E+00 0.151E-01 -.120E-02 -.254E-02 0.244E-02 0.307E+02 -.167E+02 0.369E+01 -.332E+02 0.185E+02 -.267E+01 0.257E+01 -.180E+01 -.992E+00 0.291E-02 -.121E-04 -.743E-02 0.216E+01 0.633E+01 0.326E+01 -.184E+01 -.603E+01 -.296E+01 -.316E+00 -.287E+00 -.316E+00 -.355E-03 -.714E-02 -.110E-01 -.780E+01 0.647E+01 0.686E+01 0.101E+02 -.846E+01 -.742E+01 -.227E+01 0.197E+01 0.545E+00 0.198E-02 -.181E-02 -.309E-02 -.300E+01 -.109E+01 0.159E+01 0.296E+01 0.110E+01 -.158E+01 -.189E-01 0.264E-01 -.198E-01 -.801E-03 0.115E-02 -.221E-02 -.189E+02 -.339E+01 0.600E+01 0.214E+02 0.454E+01 -.693E+01 -.255E+01 -.113E+01 0.911E+00 -.167E-02 0.952E-03 -.952E-03 0.134E+01 0.262E+00 -.125E+01 -.128E+01 -.339E+00 0.128E+01 -.205E-01 0.615E-02 -.183E-01 0.186E-02 -.699E-03 0.107E-02 -.161E+01 -.168E+01 0.163E+01 0.155E+01 0.178E+01 -.165E+01 0.603E-02 0.401E-01 0.595E-01 -.157E-02 -.126E-03 -.856E-03 -.458E+01 -.437E+01 0.101E+01 0.456E+01 0.430E+01 -.103E+01 -.236E-01 0.106E+00 -.252E-01 -.101E-03 -.390E-03 -.209E-02 -.226E+01 -.138E+01 -.301E+01 0.227E+01 0.139E+01 0.300E+01 0.128E-02 0.533E-02 0.369E-01 -.880E-03 -.179E-02 0.192E-02 0.183E+01 -.628E+00 -.198E+01 -.182E+01 0.588E+00 0.198E+01 -.197E-01 0.276E-01 -.535E-02 -.575E-04 -.628E-03 0.138E-02 0.589E+01 0.596E+00 0.101E+00 -.588E+01 -.638E+00 -.945E-01 -.156E-01 0.232E-01 -.236E-01 0.256E-02 -.527E-03 -.156E-02 0.254E+01 0.473E-01 -.196E+01 -.258E+01 -.597E-01 0.191E+01 -.158E-01 -.269E-01 0.723E-02 0.289E-02 0.706E-03 0.309E-02 -.112E+01 -.581E+00 0.472E+00 0.112E+01 0.650E+00 -.483E+00 -.460E-02 -.278E-01 0.300E-02 0.173E-04 0.939E-03 0.689E-05 0.156E+01 -.243E+00 0.108E+01 -.157E+01 0.199E+00 -.109E+01 0.869E-02 0.535E-03 -.748E-02 0.243E-02 -.409E-03 -.217E-02 0.131E+01 -.154E+01 -.281E+01 -.136E+01 0.151E+01 0.275E+01 0.292E-01 0.349E-01 0.137E-01 0.383E-03 -.911E-03 0.224E-02 0.263E+01 0.410E+00 -.220E+01 -.256E+01 -.393E+00 0.213E+01 -.279E-01 -.347E-01 0.591E-02 0.308E-02 0.212E-02 0.119E-02 0.466E+01 -.115E+00 0.892E+00 -.461E+01 0.300E-01 -.813E+00 0.111E-01 0.324E-01 -.446E-01 0.255E-02 0.228E-04 0.281E-02 -.134E+01 0.492E+00 -.922E+00 0.144E+01 -.556E+00 0.986E+00 0.113E-01 0.843E-01 0.143E-01 0.110E-02 -.131E-02 0.284E-02 -.165E+01 -.161E+01 -.257E+01 0.160E+01 0.164E+01 0.253E+01 -.222E-01 -.469E-01 0.320E-01 -.139E-02 0.181E-02 0.225E-02 0.450E+01 -.824E+00 0.337E+01 -.448E+01 0.876E+00 -.336E+01 0.215E-01 -.341E-01 0.291E-01 0.180E-02 0.906E-03 -.225E-02 -.446E+01 0.158E+01 0.326E+01 0.448E+01 -.158E+01 -.321E+01 -.365E-01 -.409E-01 0.869E-02 -.856E-03 -.756E-03 -.120E-02 ----------------------------------------------------------------------------------------------- -.245E+00 -.220E+00 0.141E+01 -.266E-14 0.222E-15 -.444E-15 0.247E+00 0.212E+00 -.140E+01 -.664E-02 -.661E-02 -.133E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40498 12.41171 6.07904 0.004212 -0.011663 -0.004639 14.49382 7.06256 9.74955 0.009838 0.062997 0.092004 6.74780 5.36979 5.13214 -0.017724 -0.019448 0.012247 1.94174 3.39789 11.59852 -0.002092 -0.006821 -0.036283 4.39729 1.07582 5.32673 -0.034111 -0.024503 -0.015768 7.58982 2.83438 10.53821 0.055830 -0.008031 0.038032 4.84562 -0.89923 11.91892 -0.028689 0.058194 -0.064188 10.06523 0.15821 6.69843 0.002234 -0.033041 0.006587 0.01199 8.50404 3.76524 0.024527 -0.033195 0.014779 2.85125 5.42343 4.28133 -0.002515 0.006172 -0.022788 1.15207 7.51722 3.47036 0.046468 -0.017858 -0.018130 8.08610 7.84921 1.73904 -0.052921 0.043804 -0.018874 5.74131 1.65987 4.85146 -0.025782 0.022265 -0.027261 11.85748 12.44400 11.58137 0.040736 -0.071223 0.011794 1.80251 8.33600 0.29216 -0.062645 0.134249 0.033669 4.62368 8.71422 4.05097 -0.041496 0.035459 -0.047303 3.67093 7.39785 8.30620 0.011508 0.013077 0.022252 10.49223 8.96328 10.58054 -0.002959 -0.012809 -0.003216 14.28120 4.33812 5.34964 -0.008211 -0.018553 -0.018490 13.17237 2.78887 8.69379 -0.048793 -0.038066 -0.031543 10.57567 5.01989 6.11861 -0.010047 0.042696 -0.008250 11.88150 3.24884 2.34362 0.001443 -0.043003 -0.017092 -0.09966 10.99652 9.83911 -0.028333 -0.004099 -0.036853 11.29557 5.19734 10.86391 0.039647 -0.015062 -0.061703 12.30015 8.18988 6.89036 0.061953 -0.051941 0.036507 6.83766 9.75377 8.18406 0.110268 0.019284 0.080912 7.82601 6.72917 8.93410 -0.071299 -0.007174 -0.000413 12.61245 -0.79139 3.04038 0.048170 0.019487 0.033787 8.02061 1.79764 3.05916 -0.019217 -0.041198 0.050220 ----------------------------------------------------------------------------------- total drift: -0.005182 -0.014857 0.007900 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0916659651 eV energy without entropy= -20.5116627388 energy(sigma->0) = -20.89833156 d Force =-0.2327315E-01[-0.228E-01,-0.238E-01] d Energy =-0.2324183E-01-0.313E-04 d Force = 0.4595497E+00[ 0.454E+00, 0.465E+00] d Ewald = 0.4595557E+00-0.602E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.663E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 157.5185 eigenvalue spectrum of G is588.2325588.2325577.2179158.0555131.3319 63.4548 63.4548 53.2199 45.2974 27.3021 12.6442 12.6442 9.4702 16.1096 16.1096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5428801E-02 (-0.1282195E+00) number of electron 64.0000020 magnetization augmentation part -0.5543567 magnetization free energy = -0.210862416733E+02 energy without entropy= -0.205058601999E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2900033E-01 (-0.8899340E-02) number of electron 64.0000026 magnetization augmentation part -0.4352943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0256 0.0256 free energy = -0.211152420019E+02 energy without entropy= -0.205820565670E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.2837106E-01 (-0.7600464E-02) number of electron 64.0000019 magnetization augmentation part -0.5367628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0459 0.0728 0.0189 free energy = -0.210868709411E+02 energy without entropy= -0.205114291458E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.4996900E-02 (-0.2385933E-02) number of electron 64.0000022 magnetization augmentation part -0.6046287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0970 0.2454 0.0284 0.0172 free energy = -0.210918678415E+02 energy without entropy= -0.205044143603E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 5) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.2581862E-02 (-0.1318849E-02) number of electron 64.0000020 magnetization augmentation part -0.5516188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1175 0.3580 0.0668 0.0278 0.0172 free energy = -0.210892859797E+02 energy without entropy= -0.205058858618E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 6) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3783289E-02 (-0.1558594E-02) number of electron 64.0000022 magnetization augmentation part -0.5123979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1353 0.5086 0.1026 0.0281 0.0172 0.0201 free energy = -0.210930692684E+02 energy without entropy= -0.205315954821E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 7) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) : 0.4777221E-02 (-0.1309450E-02) number of electron 64.0000020 magnetization augmentation part -0.5533140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1494 0.6022 0.1472 0.0822 0.0281 0.0172 0.0195 free energy = -0.210882920476E+02 energy without entropy= -0.205090478154E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 8) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1699042E-02 (-0.4773256E-03) number of electron 64.0000021 magnetization augmentation part -0.5450576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1362 0.6173 0.1627 0.0860 0.0281 0.0172 0.0193 0.0227 free energy = -0.210899910894E+02 energy without entropy= -0.205143688427E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 9) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.1020590E-02 (-0.3238446E-03) number of electron 64.0000020 magnetization augmentation part -0.5541136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1385 0.6058 0.2292 0.1125 0.0779 0.0281 0.0196 0.0172 0.0179 free energy = -0.210889704990E+02 energy without entropy= -0.205084003191E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 10) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1326207E-03 (-0.1364216E-03) number of electron 64.0000021 magnetization augmentation part -0.5506746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1831 0.6159 0.6159 0.1605 0.0990 0.0734 0.0281 0.0196 0.0172 0.0178 free energy = -0.210891031196E+02 energy without entropy= -0.205095706444E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7853374E-04 (-0.6241285E-04) number of electron 64.0000020 magnetization augmentation part -0.5493480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2440 0.9394 0.9394 0.1835 0.1271 0.0956 0.0724 0.0281 0.0196 0.0172 0.0178 free energy = -0.210891816534E+02 energy without entropy= -0.205105397544E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3720246E-04 (-0.5347911E-04) number of electron 64.0000021 magnetization augmentation part -0.5515361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2829 1.1891 1.1891 0.2243 0.1616 0.1030 0.0896 0.0723 0.0281 0.0196 0.0172 0.0178 free energy = -0.210891444509E+02 energy without entropy= -0.205089999135E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 13) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3350989E-04 (-0.2921525E-04) number of electron 64.0000020 magnetization augmentation part -0.5500596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3081 1.7524 1.0043 0.2975 0.1761 0.1315 0.0947 0.0863 0.0718 0.0281 0.0196 0.0172 0.0178 free energy = -0.210891109410E+02 energy without entropy= -0.205101486822E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 14) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.3809973E-05 (-0.1425921E-04) number of electron 64.0000020 magnetization augmentation part -0.5515756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3271 2.0747 0.9456 0.4282 0.2065 0.1569 0.1133 0.0932 0.0796 0.0719 0.0281 0.0196 0.0172 0.0178 free energy = -0.210891071310E+02 energy without entropy= -0.205091905146E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 15) --------------------------------------- eigenvalue-minimisations : 296 total energy-change (2. order) :-0.7560384E-05 (-0.7464199E-05) number of electron 64.0000020 magnetization augmentation part -0.5515756 magnetization free energy = -0.210891146914E+02 energy without entropy= -0.205098327045E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8034 2 -74.0134 3 -73.9854 4 -96.2068 5 -95.6735 6 -96.1048 7 -96.1050 8 -96.3282 9 -95.7229 10 -78.8802 11 -40.8354 12 -40.5262 13 -41.0696 14 -40.6029 15 -40.2536 16 -40.4721 17 -40.6009 18 -40.7049 19 -40.7265 20 -40.5937 21 -40.6897 22 -40.6185 23 -40.6448 24 -40.6698 25 -40.5193 26 -40.2884 27 -40.6458 28 -40.3681 29 -40.1329 E-fermi : -4.7870 XC(G=0): -3.4221 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6331 2.00000 2 -16.2733 2.00000 3 -16.2644 2.00000 4 -16.2183 2.00000 5 -12.5761 2.00000 6 -12.4305 2.00000 7 -11.7279 2.00000 8 -11.7242 2.00000 9 -11.6566 2.00000 10 -11.5968 2.00000 11 -7.2348 2.00000 12 -7.0609 2.00000 13 -5.2970 2.00185 14 -5.2312 2.00735 15 -5.1965 2.01368 16 -5.0909 2.05356 17 -5.0699 2.06246 18 -5.0480 2.06915 19 -5.0358 2.07081 20 -5.0096 2.06646 21 -4.9479 1.98236 22 -4.9390 1.95802 23 -4.9233 1.90628 24 -4.8899 1.75562 25 -4.8806 1.70395 26 -4.8672 1.62195 27 -4.8589 1.56712 28 -4.8524 1.52163 29 -4.8192 1.26832 30 -4.8126 1.21449 31 -4.8066 1.16527 32 -4.7981 1.09333 33 -4.7834 0.96980 34 -4.7640 0.80692 35 -4.7612 0.78344 36 -4.7502 0.69447 37 -4.7237 0.49282 38 -4.7100 0.39852 39 -4.6970 0.31714 40 -4.6906 0.28002 41 -4.6684 0.16608 42 -4.6590 0.12567 43 -4.6516 0.09696 44 -4.6357 0.04395 45 -4.6171 -0.00327 46 -4.6016 -0.03156 47 -4.5745 -0.06095 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6330 2.00000 2 -16.2733 2.00000 3 -16.2644 2.00000 4 -16.2183 2.00000 5 -12.5761 2.00000 6 -12.4305 2.00000 7 -11.7279 2.00000 8 -11.7242 2.00000 9 -11.6566 2.00000 10 -11.5969 2.00000 11 -7.2347 2.00000 12 -7.0608 2.00000 13 -5.3132 2.00126 14 -5.2489 2.00520 15 -5.1456 2.02941 16 -5.1297 2.03595 17 -5.0851 2.05617 18 -5.0480 2.06914 19 -5.0319 2.07092 20 -4.9679 2.02423 21 -4.9461 1.97764 22 -4.9317 1.93565 23 -4.9190 1.89037 24 -4.9004 1.80931 25 -4.8728 1.65705 26 -4.8697 1.63815 27 -4.8484 1.49319 28 -4.8365 1.40499 29 -4.8239 1.30617 30 -4.8080 1.17613 31 -4.8035 1.13877 32 -4.7906 1.03065 33 -4.7778 0.92250 34 -4.7606 0.77884 35 -4.7556 0.73781 36 -4.7429 0.63695 37 -4.7361 0.58443 38 -4.7274 0.51964 39 -4.7124 0.41442 40 -4.7003 0.33678 41 -4.6753 0.19889 42 -4.6671 0.16044 43 -4.6326 0.03485 44 -4.6286 0.02394 45 -4.6110 -0.01562 46 -4.6003 -0.03351 47 -4.5887 -0.04850 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6330 2.00000 2 -16.2733 2.00000 3 -16.2644 2.00000 4 -16.2183 2.00000 5 -12.5761 2.00000 6 -12.4305 2.00000 7 -11.7279 2.00000 8 -11.7242 2.00000 9 -11.6566 2.00000 10 -11.5968 2.00000 11 -7.2348 2.00000 12 -7.0608 2.00000 13 -5.2922 2.00206 14 -5.2181 2.00938 15 -5.1715 2.02037 16 -5.1635 2.02295 17 -5.0840 2.05662 18 -5.0536 2.06780 19 -5.0241 2.07041 20 -4.9817 2.04433 21 -4.9568 2.00303 22 -4.9387 1.95732 23 -4.9026 1.81966 24 -4.8886 1.74912 25 -4.8840 1.72324 26 -4.8680 1.62676 27 -4.8562 1.54852 28 -4.8378 1.41449 29 -4.8303 1.35729 30 -4.8121 1.21008 31 -4.7982 1.09437 32 -4.7903 1.02774 33 -4.7790 0.93264 34 -4.7646 0.81192 35 -4.7488 0.68327 36 -4.7320 0.55309 37 -4.7276 0.52124 38 -4.7251 0.50279 39 -4.7115 0.40866 40 -4.6870 0.25979 41 -4.6775 0.20985 42 -4.6638 0.14590 43 -4.6373 0.04867 44 -4.6309 0.03031 45 -4.6236 0.01144 46 -4.6186 -0.00017 47 -4.5687 -0.06440 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6329 2.00000 2 -16.2732 2.00000 3 -16.2644 2.00000 4 -16.2182 2.00000 5 -12.5760 2.00000 6 -12.4305 2.00000 7 -11.7279 2.00000 8 -11.7241 2.00000 9 -11.6566 2.00000 10 -11.5969 2.00000 11 -7.2348 2.00000 12 -7.0608 2.00000 13 -5.3003 2.00171 14 -5.2475 2.00535 15 -5.1827 2.01712 16 -5.1350 2.03369 17 -5.0675 2.06338 18 -5.0472 2.06931 19 -5.0193 2.06956 20 -4.9916 2.05474 21 -4.9498 1.98716 22 -4.9301 1.93032 23 -4.9040 1.82622 24 -4.8853 1.73082 25 -4.8689 1.63306 26 -4.8604 1.57680 27 -4.8484 1.49370 28 -4.8265 1.32721 29 -4.8190 1.26728 30 -4.8102 1.19484 31 -4.8044 1.14667 32 -4.7850 0.98336 33 -4.7836 0.97133 34 -4.7700 0.85654 35 -4.7663 0.82603 36 -4.7416 0.62631 37 -4.7371 0.59172 38 -4.7202 0.46820 39 -4.7117 0.40988 40 -4.7078 0.38453 41 -4.6797 0.22087 42 -4.6601 0.13022 43 -4.6449 0.07288 44 -4.6367 0.04673 45 -4.6293 0.02577 46 -4.5894 -0.04766 47 -4.5728 -0.06206 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.700 -0.323 -0.012 -0.011 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.007 -0.011 -0.000 -0.000 0.000 -0.012 0.009 1.015 0.025 0.014 -0.001 -0.001 -0.000 -0.011 0.007 0.025 1.001 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.014 -0.009 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.48688 -187.04265 -342.80792 -37.36683 -12.32170 2.38934 Hartree 327.66770 390.89485 260.85420 -26.53362 -11.68889 11.53864 E(xc) -193.34919 -193.25157 -193.37836 0.01867 -0.06847 -0.02076 Local -722.00756 -836.82453 -540.34189 67.68816 24.71897 -5.34396 n-local 173.44060 167.88391 163.87758 -1.59167 0.10438 -3.98708 augment -34.80909 -33.56590 -32.43126 0.33792 0.02345 1.04244 Kinetic 668.26205 668.43602 664.79662 -2.94507 0.52993 -5.27898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8130837 -18.0005769 -13.9617509 -0.3924367 1.2976815 0.3396405 in kB -11.7293353 -13.3519056 -10.3561115 -0.2910894 0.9625537 0.2519280 external PRESSURE = -11.8124508 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.117E+02 -.523E+00 -.439E+01 -.119E+02 0.716E+00 0.449E+01 0.143E+00 -.208E+00 -.107E+00 0.849E-02 0.263E-02 0.683E-03 0.977E+01 -.117E+01 -.370E+01 -.991E+01 0.122E+01 0.345E+01 0.144E+00 0.212E-01 0.326E+00 0.585E-02 0.253E-02 0.108E-01 -.288E+02 -.860E+01 -.108E+01 0.287E+02 0.894E+01 0.929E+00 0.371E-01 -.350E+00 0.142E+00 -.133E-01 -.191E-01 0.193E-01 0.158E+01 0.543E+01 0.309E+01 -.179E+01 -.527E+01 -.290E+01 0.216E+00 -.161E+00 -.223E+00 0.269E-03 -.485E-02 0.676E-02 0.565E+01 0.169E+02 -.714E+01 -.836E+01 -.187E+02 0.882E+01 0.269E+01 0.171E+01 -.170E+01 -.584E-02 0.464E-02 -.914E-04 -.677E+01 -.191E+01 -.443E+01 0.688E+01 0.190E+01 0.422E+01 -.533E-01 0.710E-02 0.257E+00 -.248E-02 -.559E-02 -.406E-02 -.673E+01 0.396E+01 0.235E+01 0.689E+01 -.430E+01 -.215E+01 -.171E+00 0.387E+00 -.256E+00 -.125E-01 0.964E-02 -.432E-02 0.884E+00 0.372E+01 0.384E+00 -.816E+00 -.365E+01 -.396E+00 -.639E-01 -.111E+00 0.597E-02 -.264E-02 0.809E-02 0.851E-02 0.306E+02 -.167E+02 0.355E+01 -.332E+02 0.184E+02 -.250E+01 0.258E+01 -.180E+01 -.102E+01 0.174E-01 -.596E-02 -.769E-02 0.238E+01 0.622E+01 0.322E+01 -.205E+01 -.592E+01 -.292E+01 -.294E+00 -.294E+00 -.321E+00 -.286E-01 -.508E-02 0.267E-03 -.781E+01 0.646E+01 0.694E+01 0.101E+02 -.844E+01 -.752E+01 -.227E+01 0.197E+01 0.559E+00 0.294E-02 -.243E-02 -.338E-03 -.300E+01 -.107E+01 0.157E+01 0.297E+01 0.109E+01 -.157E+01 -.193E-01 0.271E-01 -.204E-01 -.173E-03 -.318E-03 -.223E-02 -.189E+02 -.336E+01 0.590E+01 0.214E+02 0.450E+01 -.682E+01 -.255E+01 -.113E+01 0.901E+00 -.330E-02 0.492E-03 0.103E-03 0.132E+01 0.255E+00 -.123E+01 -.126E+01 -.334E+00 0.127E+01 -.205E-01 0.615E-02 -.180E-01 0.899E-03 0.136E-02 -.948E-03 -.163E+01 -.170E+01 0.158E+01 0.156E+01 0.179E+01 -.162E+01 0.602E-02 0.394E-01 0.583E-01 0.281E-03 0.263E-02 0.306E-02 -.455E+01 -.440E+01 0.993E+00 0.454E+01 0.433E+01 -.102E+01 -.237E-01 0.105E+00 -.255E-01 -.682E-02 0.526E-03 0.104E-02 -.224E+01 -.137E+01 -.301E+01 0.225E+01 0.137E+01 0.300E+01 0.131E-02 0.570E-02 0.367E-01 -.955E-04 -.715E-03 -.281E-03 0.184E+01 -.643E+00 -.197E+01 -.182E+01 0.599E+00 0.197E+01 -.197E-01 0.274E-01 -.525E-02 0.147E-02 0.206E-02 -.422E-02 0.585E+01 0.604E+00 0.956E-01 -.585E+01 -.643E+00 -.870E-01 -.159E-01 0.238E-01 -.240E-01 0.232E-02 -.157E-02 -.325E-02 0.252E+01 0.356E-01 -.196E+01 -.256E+01 -.477E-01 0.192E+01 -.161E-01 -.269E-01 0.701E-02 0.497E-03 -.135E-02 0.468E-03 -.110E+01 -.549E+00 0.471E+00 0.110E+01 0.628E+00 -.480E+00 -.367E-02 -.264E-01 0.317E-02 -.239E-03 -.373E-02 0.253E-03 0.154E+01 -.230E+00 0.105E+01 -.155E+01 0.189E+00 -.106E+01 0.877E-02 0.741E-03 -.804E-02 0.160E-02 -.854E-03 0.168E-03 0.129E+01 -.157E+01 -.280E+01 -.135E+01 0.153E+01 0.275E+01 0.289E-01 0.344E-01 0.136E-01 0.150E-02 0.150E-02 0.140E-02 0.261E+01 0.423E+00 -.218E+01 -.254E+01 -.402E+00 0.211E+01 -.277E-01 -.347E-01 0.610E-02 -.703E-04 -.249E-02 0.232E-03 0.464E+01 -.126E+00 0.903E+00 -.459E+01 0.356E-01 -.823E+00 0.106E-01 0.317E-01 -.445E-01 0.839E-03 0.103E-02 0.155E-02 -.135E+01 0.486E+00 -.916E+00 0.144E+01 -.551E+00 0.982E+00 0.111E-01 0.844E-01 0.150E-01 0.128E-02 0.113E-02 0.177E-02 -.164E+01 -.161E+01 -.254E+01 0.159E+01 0.165E+01 0.251E+01 -.222E-01 -.477E-01 0.322E-01 0.366E-03 -.784E-03 -.462E-03 0.448E+01 -.832E+00 0.335E+01 -.445E+01 0.878E+00 -.335E+01 0.219E-01 -.344E-01 0.291E-01 0.323E-02 0.401E-02 -.734E-03 -.450E+01 0.157E+01 0.325E+01 0.451E+01 -.158E+01 -.321E+01 -.370E-01 -.412E-01 0.834E-02 0.104E-02 0.143E-02 -.795E-03 ----------------------------------------------------------------------------------------------- -.273E+00 -.227E+00 0.135E+01 0.160E-13 -.600E-14 -.622E-14 0.291E+00 0.217E+00 -.137E+01 -.259E-01 -.111E-01 0.269E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40133 12.41402 6.07960 0.000920 -0.012040 -0.001790 14.49046 7.07166 9.75171 0.011321 0.071827 0.093291 6.74548 5.36888 5.13026 -0.026976 -0.019301 0.010283 1.94837 3.39271 11.61251 0.005895 -0.011246 -0.028204 4.40142 1.07832 5.32173 -0.028345 -0.019375 -0.021112 7.59044 2.83575 10.54468 0.054310 -0.007038 0.041472 4.85767 -0.90492 11.92174 -0.023634 0.057687 -0.065227 10.06030 0.15481 6.69356 0.001969 -0.034419 0.002459 0.01014 8.50017 3.77041 0.020496 -0.034968 0.018250 2.85997 5.42326 4.27780 0.005835 0.006024 -0.023054 1.15102 7.51662 3.46719 0.044689 -0.013942 -0.022929 8.08833 7.85050 1.73544 -0.053458 0.046744 -0.021605 5.74838 1.66085 4.85185 -0.027741 0.020614 -0.021460 11.85522 12.44572 11.58380 0.040606 -0.069988 0.013743 1.80276 8.33119 0.28515 -0.065221 0.128632 0.024929 4.62464 8.71246 4.04979 -0.041708 0.032908 -0.047702 3.66724 7.40457 8.30254 0.012753 0.015359 0.022277 10.49470 8.96364 10.58400 -0.002315 -0.014287 -0.002230 14.27703 4.34097 5.34553 -0.012180 -0.016798 -0.018771 13.17018 2.78794 8.69677 -0.049364 -0.039680 -0.031714 10.58027 5.02790 6.12081 -0.002755 0.049693 -0.005972 11.88117 3.25567 2.33399 0.001804 -0.040769 -0.020725 -0.10060 10.99832 9.83881 -0.028985 -0.007487 -0.038026 11.29419 5.20119 10.86949 0.039050 -0.014978 -0.059003 12.29220 8.18363 6.89418 0.058889 -0.056503 0.036876 6.83077 9.74994 8.18513 0.106915 0.021727 0.082428 7.83123 6.72268 8.93558 -0.070309 -0.013196 0.002111 12.61016 -0.79544 3.03687 0.049310 0.017038 0.033162 8.01491 1.79589 3.05605 -0.021772 -0.042239 0.048242 ----------------------------------------------------------------------------------- total drift: -0.007052 -0.020458 0.004736 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0891146914 eV energy without entropy= -20.5098327045 energy(sigma->0) = -20.89602070 d Force =-0.2551017E-02[-0.203E-02,-0.307E-02] d Energy =-0.2551274E-02 0.256E-06 d Force = 0.2917560E+00[ 0.286E+00, 0.297E+00] d Ewald = 0.2917542E+00 0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.661E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 185.7173 eigenvalue spectrum of G is764.8728764.8728677.9830188.7108127.3339 55.6322 42.4663 42.4663 25.5039 25.5039 17.5950 17.5950 11.7079 11.7079 11.8083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.6062310E-02 (-0.1776726E+00) number of electron 64.0000021 magnetization augmentation part -0.5534238 magnetization free energy = -0.210830448211E+02 energy without entropy= -0.205024793853E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.6266566E-01 (-0.2022016E-01) number of electron 64.0000021 magnetization augmentation part -0.4858013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0206 0.0206 free energy = -0.211457104822E+02 energy without entropy= -0.206256082236E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) : 0.6715632E-01 (-0.1951136E-01) number of electron 64.0000021 magnetization augmentation part -0.5391461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0787 0.1394 0.0179 free energy = -0.210785541598E+02 energy without entropy= -0.205085356703E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.1186522E-01 (-0.2594876E-02) number of electron 64.0000018 magnetization augmentation part -0.5948991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0759 0.1864 0.0178 0.0234 free energy = -0.210904193764E+02 energy without entropy= -0.204937457991E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 5) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.2914760E-02 (-0.2301614E-02) number of electron 64.0000024 magnetization augmentation part -0.5438573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1253 0.3834 0.0826 0.0172 0.0181 free energy = -0.210875046162E+02 energy without entropy= -0.205120426703E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1973762E-02 (-0.1593828E-02) number of electron 64.0000021 magnetization augmentation part -0.5002991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1310 0.4907 0.0938 0.0358 0.0181 0.0168 free energy = -0.210894783781E+02 energy without entropy= -0.205218520899E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 7) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) : 0.2093566E-02 (-0.1189804E-02) number of electron 64.0000022 magnetization augmentation part -0.5780997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1530 0.6379 0.1420 0.0754 0.0181 0.0169 0.0276 free energy = -0.210873848125E+02 energy without entropy= -0.205057418404E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 8) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.5366943E-03 (-0.6398061E-03) number of electron 64.0000021 magnetization augmentation part -0.5585343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1378 0.6462 0.1482 0.0763 0.0169 0.0181 0.0328 0.0262 free energy = -0.210868481182E+02 energy without entropy= -0.205032592850E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 9) --------------------------------------- eigenvalue-minimisations : 547 total energy-change (2. order) : 0.3032782E-03 (-0.3448287E-03) number of electron 64.0000022 magnetization augmentation part -0.5433295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1427 0.6204 0.2362 0.1278 0.0754 0.0276 0.0169 0.0181 0.0196 free energy = -0.210865448400E+02 energy without entropy= -0.205096170611E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 10) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.6978682E-04 (-0.1407368E-03) number of electron 64.0000021 magnetization augmentation part -0.5499873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2026 0.7021 0.7021 0.1495 0.1131 0.0742 0.0276 0.0169 0.0181 0.0197 free energy = -0.210864750532E+02 energy without entropy= -0.205069192791E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 11) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1773817E-03 (-0.9336372E-04) number of electron 64.0000022 magnetization augmentation part -0.5494340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2473 0.9728 0.9728 0.1599 0.1254 0.0862 0.0741 0.0276 0.0169 0.0181 0.0197 free energy = -0.210866524349E+02 energy without entropy= -0.205077089186E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.1741300E-03 (-0.7591101E-04) number of electron 64.0000021 magnetization augmentation part -0.5518234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2781 1.1606 1.1606 0.2340 0.1523 0.1181 0.0739 0.0770 0.0276 0.0169 0.0181 0.0197 free energy = -0.210864783049E+02 energy without entropy= -0.205060677083E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 13) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1421107E-04 (-0.2867112E-04) number of electron 64.0000021 magnetization augmentation part -0.5517226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3118 1.7303 1.0094 0.3844 0.1570 0.1247 0.1054 0.0753 0.0726 0.0276 0.0169 0.0181 0.0197 free energy = -0.210864925160E+02 energy without entropy= -0.205064515763E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 14) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4692766E-05 (-0.1661863E-04) number of electron 64.0000021 magnetization augmentation part -0.5515234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3249 2.0355 0.9491 0.4761 0.1678 0.1577 0.1192 0.0898 0.0746 0.0719 0.0276 0.0169 0.0181 0.0197 free energy = -0.210864972087E+02 energy without entropy= -0.205064733466E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 15) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) : 0.9369619E-05 (-0.8269091E-05) number of electron 64.0000021 magnetization augmentation part -0.5515234 magnetization free energy = -0.210864878391E+02 energy without entropy= -0.205059333126E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8035 2 -74.0139 3 -73.9864 4 -96.2081 5 -95.6715 6 -96.1060 7 -96.1041 8 -96.3282 9 -95.7208 10 -78.8810 11 -40.8307 12 -40.5267 13 -41.0702 14 -40.6031 15 -40.2572 16 -40.4723 17 -40.6028 18 -40.7050 19 -40.7311 20 -40.5957 21 -40.6877 22 -40.6232 23 -40.6450 24 -40.6707 25 -40.5141 26 -40.2888 27 -40.6495 28 -40.3702 29 -40.1363 E-fermi : -4.7879 XC(G=0): -3.4220 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6341 2.00000 2 -16.2740 2.00000 3 -16.2653 2.00000 4 -16.2189 2.00000 5 -12.5778 2.00000 6 -12.4267 2.00000 7 -11.7283 2.00000 8 -11.7246 2.00000 9 -11.6572 2.00000 10 -11.5968 2.00000 11 -7.2341 2.00000 12 -7.0588 2.00000 13 -5.2971 2.00188 14 -5.2328 2.00726 15 -5.1965 2.01388 16 -5.0914 2.05376 17 -5.0698 2.06287 18 -5.0487 2.06918 19 -5.0358 2.07085 20 -5.0102 2.06632 21 -4.9485 1.98151 22 -4.9392 1.95604 23 -4.9241 1.90600 24 -4.8902 1.75251 25 -4.8820 1.70698 26 -4.8681 1.62160 27 -4.8601 1.56883 28 -4.8531 1.52013 29 -4.8200 1.26768 30 -4.8136 1.21482 31 -4.8075 1.16475 32 -4.7991 1.09455 33 -4.7837 0.96451 34 -4.7648 0.80557 35 -4.7621 0.78306 36 -4.7515 0.69716 37 -4.7249 0.49457 38 -4.7106 0.39689 39 -4.6983 0.31943 40 -4.6920 0.28255 41 -4.6694 0.16679 42 -4.6600 0.12588 43 -4.6530 0.09858 44 -4.6369 0.04478 45 -4.6175 -0.00436 46 -4.6031 -0.03071 47 -4.5751 -0.06115 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6340 2.00000 2 -16.2740 2.00000 3 -16.2652 2.00000 4 -16.2189 2.00000 5 -12.5778 2.00000 6 -12.4267 2.00000 7 -11.7283 2.00000 8 -11.7246 2.00000 9 -11.6572 2.00000 10 -11.5969 2.00000 11 -7.2340 2.00000 12 -7.0588 2.00000 13 -5.3139 2.00127 14 -5.2499 2.00519 15 -5.1452 2.02992 16 -5.1298 2.03628 17 -5.0852 2.05651 18 -5.0487 2.06919 19 -5.0328 2.07092 20 -4.9678 2.02254 21 -4.9474 1.97861 22 -4.9313 1.93112 23 -4.9200 1.89032 24 -4.9013 1.80896 25 -4.8737 1.65703 26 -4.8708 1.63924 27 -4.8496 1.49563 28 -4.8375 1.40568 29 -4.8251 1.30845 30 -4.8080 1.16885 31 -4.8038 1.13398 32 -4.7915 1.02990 33 -4.7784 0.91952 34 -4.7615 0.77820 35 -4.7568 0.73999 36 -4.7438 0.63635 37 -4.7373 0.58643 38 -4.7287 0.52206 39 -4.7136 0.41616 40 -4.7010 0.33599 41 -4.6767 0.20119 42 -4.6682 0.16135 43 -4.6339 0.03602 44 -4.6303 0.02616 45 -4.6124 -0.01475 46 -4.6006 -0.03451 47 -4.5898 -0.04823 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6340 2.00000 2 -16.2740 2.00000 3 -16.2652 2.00000 4 -16.2189 2.00000 5 -12.5778 2.00000 6 -12.4267 2.00000 7 -11.7283 2.00000 8 -11.7246 2.00000 9 -11.6573 2.00000 10 -11.5968 2.00000 11 -7.2341 2.00000 12 -7.0588 2.00000 13 -5.2924 2.00209 14 -5.2193 2.00933 15 -5.1724 2.02038 16 -5.1636 2.02323 17 -5.0838 2.05714 18 -5.0541 2.06793 19 -5.0246 2.07035 20 -4.9828 2.04450 21 -4.9571 2.00167 22 -4.9381 1.95269 23 -4.9035 1.81985 24 -4.8899 1.75062 25 -4.8843 1.72015 26 -4.8684 1.62398 27 -4.8575 1.55135 28 -4.8382 1.41119 29 -4.8321 1.36417 30 -4.8129 1.20982 31 -4.7996 1.09852 32 -4.7911 1.02642 33 -4.7799 0.93184 34 -4.7653 0.80955 35 -4.7494 0.68045 36 -4.7325 0.55030 37 -4.7288 0.52272 38 -4.7262 0.50412 39 -4.7130 0.41243 40 -4.6876 0.25811 41 -4.6793 0.21402 42 -4.6647 0.14575 43 -4.6385 0.04949 44 -4.6323 0.03155 45 -4.6237 0.00939 46 -4.6198 0.00050 47 -4.5699 -0.06428 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6339 2.00000 2 -16.2740 2.00000 3 -16.2652 2.00000 4 -16.2189 2.00000 5 -12.5777 2.00000 6 -12.4267 2.00000 7 -11.7283 2.00000 8 -11.7246 2.00000 9 -11.6573 2.00000 10 -11.5969 2.00000 11 -7.2340 2.00000 12 -7.0587 2.00000 13 -5.3010 2.00172 14 -5.2479 2.00540 15 -5.1837 2.01712 16 -5.1352 2.03399 17 -5.0674 2.06372 18 -5.0468 2.06957 19 -5.0205 2.06963 20 -4.9925 2.05470 21 -4.9505 1.98658 22 -4.9295 1.92519 23 -4.9049 1.82606 24 -4.8861 1.72995 25 -4.8698 1.63259 26 -4.8605 1.57134 27 -4.8495 1.49466 28 -4.8274 1.32687 29 -4.8201 1.26832 30 -4.8112 1.19540 31 -4.8057 1.14936 32 -4.7859 0.98290 33 -4.7841 0.96752 34 -4.7710 0.85759 35 -4.7674 0.82730 36 -4.7426 0.62733 37 -4.7386 0.59655 38 -4.7216 0.47155 39 -4.7129 0.41210 40 -4.7084 0.38258 41 -4.6805 0.22052 42 -4.6609 0.12959 43 -4.6447 0.06918 44 -4.6379 0.04760 45 -4.6303 0.02613 46 -4.5912 -0.04664 47 -4.5741 -0.06178 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.700 -0.324 -0.012 -0.011 0.017 0.001 0.001 -0.003 -0.324 0.041 0.009 0.008 -0.011 -0.000 -0.000 0.000 -0.012 0.009 1.015 0.024 0.014 -0.001 -0.001 -0.000 -0.011 0.008 0.024 1.001 -0.009 -0.001 -0.001 0.001 0.017 -0.011 0.014 -0.009 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.77232 -186.47559 -342.88975 -37.34912 -12.52230 1.98509 Hartree 327.13126 391.51801 261.04888 -26.51112 -11.71993 11.22663 E(xc) -193.35279 -193.25587 -193.38404 0.01741 -0.06791 -0.01985 Local -721.21143 -838.08452 -540.51543 67.66349 25.03851 -4.58125 n-local 173.49139 168.00263 163.98420 -1.60522 0.05779 -4.00318 augment -34.80628 -33.57860 -32.43998 0.34218 0.03527 1.04942 Kinetic 668.23214 668.42076 664.78388 -2.93448 0.46580 -5.27956 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8187396 -17.9838982 -13.9429471 -0.3768613 1.2872333 0.3772944 in kB -11.7335306 -13.3395343 -10.3421638 -0.2795364 0.9548037 0.2798576 external PRESSURE = -11.8050762 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.119E+02 -.450E+00 -.439E+01 -.120E+02 0.642E+00 0.452E+01 0.158E+00 -.201E+00 -.129E+00 -.218E-01 -.964E-03 -.212E-02 0.987E+01 -.128E+01 -.374E+01 -.996E+01 0.133E+01 0.352E+01 0.138E+00 0.114E-01 0.325E+00 -.399E-01 0.110E-01 -.125E-01 -.287E+02 -.859E+01 -.940E+00 0.286E+02 0.892E+01 0.795E+00 0.593E-01 -.345E+00 0.145E+00 0.165E-01 -.233E-02 0.114E-01 0.156E+01 0.536E+01 0.294E+01 -.177E+01 -.520E+01 -.274E+01 0.230E+00 -.184E+00 -.235E+00 -.962E-02 0.163E-02 0.272E-02 0.546E+01 0.169E+02 -.716E+01 -.815E+01 -.186E+02 0.888E+01 0.265E+01 0.172E+01 -.173E+01 0.532E-02 0.437E-02 0.176E-02 -.683E+01 -.194E+01 -.451E+01 0.693E+01 0.193E+01 0.431E+01 -.674E-01 -.104E-01 0.253E+00 0.206E-01 0.569E-02 -.754E-02 -.679E+01 0.405E+01 0.232E+01 0.692E+01 -.439E+01 -.212E+01 -.172E+00 0.421E+00 -.269E+00 0.132E-01 -.614E-02 0.185E-03 0.889E+00 0.378E+01 0.374E+00 -.828E+00 -.371E+01 -.382E+00 -.673E-01 -.962E-01 0.105E-01 0.757E-02 -.290E-02 0.260E-02 0.307E+02 -.166E+02 0.365E+01 -.332E+02 0.184E+02 -.266E+01 0.258E+01 -.182E+01 -.985E+00 -.185E-01 0.774E-03 0.668E-02 0.217E+01 0.629E+01 0.324E+01 -.186E+01 -.600E+01 -.295E+01 -.316E+00 -.281E+00 -.316E+00 0.119E-01 -.469E-02 0.326E-02 -.779E+01 0.645E+01 0.691E+01 0.101E+02 -.843E+01 -.748E+01 -.227E+01 0.197E+01 0.550E+00 -.144E-02 -.228E-02 0.233E-02 -.300E+01 -.109E+01 0.159E+01 0.296E+01 0.110E+01 -.159E+01 -.190E-01 0.265E-01 -.199E-01 0.438E-02 0.231E-04 -.731E-03 -.189E+02 -.343E+01 0.601E+01 0.214E+02 0.459E+01 -.695E+01 -.255E+01 -.113E+01 0.913E+00 0.372E-02 0.184E-02 0.167E-02 0.133E+01 0.275E+00 -.122E+01 -.127E+01 -.348E+00 0.125E+01 -.202E-01 0.632E-02 -.176E-01 -.257E-02 -.294E-02 0.482E-05 -.163E+01 -.169E+01 0.162E+01 0.156E+01 0.177E+01 -.165E+01 0.526E-02 0.396E-01 0.593E-01 -.257E-02 0.107E-02 0.141E-02 -.457E+01 -.437E+01 0.101E+01 0.455E+01 0.430E+01 -.103E+01 -.236E-01 0.106E+00 -.253E-01 0.858E-03 -.188E-02 0.161E-02 -.225E+01 -.138E+01 -.303E+01 0.225E+01 0.139E+01 0.302E+01 0.148E-02 0.527E-02 0.368E-01 0.240E-02 0.129E-03 -.303E-02 0.183E+01 -.642E+00 -.197E+01 -.181E+01 0.597E+00 0.197E+01 -.199E-01 0.273E-01 -.536E-02 0.848E-03 0.251E-03 -.238E-02 0.588E+01 0.583E+00 0.102E+00 -.587E+01 -.628E+00 -.940E-01 -.155E-01 0.229E-01 -.232E-01 -.507E-02 0.108E-02 0.177E-04 0.254E+01 0.608E-01 -.196E+01 -.257E+01 -.725E-01 0.192E+01 -.163E-01 -.269E-01 0.674E-02 -.558E-02 0.348E-03 -.213E-02 -.113E+01 -.583E+00 0.465E+00 0.112E+01 0.651E+00 -.478E+00 -.471E-02 -.279E-01 0.300E-02 0.560E-03 0.212E-02 0.128E-02 0.155E+01 -.252E+00 0.107E+01 -.156E+01 0.206E+00 -.108E+01 0.861E-02 0.893E-04 -.759E-02 -.129E-02 -.109E-03 0.188E-02 0.132E+01 -.155E+01 -.277E+01 -.137E+01 0.151E+01 0.273E+01 0.292E-01 0.350E-01 0.144E-01 -.687E-02 -.111E-02 -.130E-02 0.263E+01 0.415E+00 -.219E+01 -.256E+01 -.396E+00 0.213E+01 -.272E-01 -.343E-01 0.563E-02 -.223E-02 0.236E-02 -.246E-02 0.468E+01 -.126E+00 0.877E+00 -.462E+01 0.414E-01 -.797E+00 0.121E-01 0.319E-01 -.449E-01 -.465E-02 -.229E-02 0.921E-03 -.136E+01 0.492E+00 -.925E+00 0.145E+01 -.557E+00 0.992E+00 0.115E-01 0.841E-01 0.147E-01 0.611E-02 -.211E-02 -.735E-04 -.166E+01 -.161E+01 -.256E+01 0.161E+01 0.165E+01 0.253E+01 -.223E-01 -.467E-01 0.319E-01 0.650E-02 0.101E-02 -.211E-02 0.450E+01 -.813E+00 0.336E+01 -.447E+01 0.867E+00 -.336E+01 0.219E-01 -.339E-01 0.288E-01 -.216E-02 -.551E-03 -.333E-03 -.446E+01 0.157E+01 0.325E+01 0.447E+01 -.157E+01 -.320E+01 -.363E-01 -.412E-01 0.895E-02 0.295E-02 0.683E-03 0.158E-02 ----------------------------------------------------------------------------------------------- -.250E+00 -.245E+00 0.140E+01 0.160E-13 0.644E-14 0.266E-14 0.269E+00 0.220E+00 -.140E+01 -.209E-01 0.409E-02 0.458E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40684 12.41518 6.07088 0.006938 -0.009410 -0.009996 14.49147 7.06120 9.74760 0.008280 0.068444 0.092642 6.74881 5.37183 5.13098 -0.017566 -0.018525 0.011881 1.94998 3.38690 11.60292 0.010869 -0.020862 -0.033618 4.39751 1.07334 5.32836 -0.039582 -0.028638 -0.012073 7.58434 2.83469 10.53618 0.048764 -0.012238 0.040349 4.85230 -0.89562 11.92338 -0.025148 0.072018 -0.069555 10.06414 0.16211 6.69668 0.001130 -0.030165 0.005214 0.01004 8.50365 3.76866 0.028276 -0.039559 0.015113 2.85206 5.42524 4.28307 -0.001090 0.007563 -0.023435 1.15124 7.51794 3.47036 0.038771 -0.011000 -0.016055 8.08868 7.84722 1.74000 -0.052708 0.043859 -0.018529 5.74002 1.65936 4.85190 -0.024950 0.024422 -0.029555 11.85397 12.45195 11.58929 0.041864 -0.068582 0.017756 1.80178 8.32660 0.28887 -0.068417 0.128803 0.029734 4.62526 8.71428 4.05264 -0.041387 0.035310 -0.046369 3.67199 7.39989 8.30457 0.012997 0.014531 0.021780 10.49287 8.96307 10.58111 -0.004020 -0.016296 -0.002507 14.28080 4.33800 5.35417 -0.008421 -0.019834 -0.015323 13.17266 2.79066 8.69096 -0.049974 -0.037450 -0.034423 10.57536 5.01829 6.11884 -0.009934 0.043247 -0.007976 11.87964 3.24895 2.34057 -0.000078 -0.044458 -0.020408 -0.10064 10.99724 9.84469 -0.027649 -0.004567 -0.033107 11.29458 5.19953 10.86618 0.042427 -0.011655 -0.061185 12.30203 8.18804 6.88332 0.064606 -0.053873 0.035299 6.83112 9.75333 8.18233 0.107375 0.018616 0.081843 7.82762 6.72861 8.93441 -0.071362 -0.007806 0.000018 12.61087 -0.79184 3.03673 0.049000 0.019934 0.031331 8.02205 1.79927 3.05728 -0.019013 -0.041830 0.051155 ----------------------------------------------------------------------------------- total drift: -0.001518 -0.021288 0.000882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0864878391 eV energy without entropy= -20.5059333126 energy(sigma->0) = -20.89296966 d Force =-0.2634304E-02[-0.205E-02,-0.322E-02] d Energy =-0.2626852E-02-0.745E-05 d Force =-0.1998013E+00[-0.206E+00,-0.194E+00] d Ewald =-0.1998030E+00 0.166E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.676E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 187.7524 eigenvalue spectrum of G is830.6499830.6499529.3268182.7606122.8494 72.6946 72.6946 41.3918 30.5057 30.5057 14.9430 14.9430 11.7154 11.7154 18.9398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2939017E-01 (-0.6419947E+00) number of electron 64.0000014 magnetization augmentation part -0.5471177 magnetization free energy = -0.210571070343E+02 energy without entropy= -0.204743574191E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5864214E-01 (-0.2135735E-01) number of electron 64.0000019 magnetization augmentation part -0.6184945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0267 0.0267 free energy = -0.211157491780E+02 energy without entropy= -0.205558351313E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.4232824E-01 (-0.1535372E-01) number of electron 64.0000012 magnetization augmentation part -0.5951314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0658 0.1125 0.0191 free energy = -0.210734209338E+02 energy without entropy= -0.204704806714E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 4) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5558856E-02 (-0.8408297E-02) number of electron 64.0000016 magnetization augmentation part -0.4287029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0880 0.2163 0.0294 0.0181 free energy = -0.210789797900E+02 energy without entropy= -0.205380477443E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1131183E-01 (-0.4854991E-02) number of electron 64.0000014 magnetization augmentation part -0.5577075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1031 0.3061 0.0636 0.0178 0.0249 free energy = -0.210676679572E+02 energy without entropy= -0.204895172934E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9430095E-02 (-0.5612044E-02) number of electron 64.0000014 magnetization augmentation part -0.6254062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1295 0.4812 0.1020 0.0277 0.0174 0.0190 free energy = -0.210770980522E+02 energy without entropy= -0.204788254145E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1031627E-01 (-0.4750808E-02) number of electron 64.0000014 magnetization augmentation part -0.5447122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1320 0.5518 0.1177 0.0590 0.0275 0.0189 0.0174 free energy = -0.210667817865E+02 energy without entropy= -0.204812903599E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 8) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.9656541E-02 (-0.3649529E-02) number of electron 64.0000016 magnetization augmentation part -0.5436208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1327 0.6121 0.1521 0.0818 0.0277 0.0197 0.0181 0.0171 free energy = -0.210764383279E+02 energy without entropy= -0.205004143348E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1137517E-01 (-0.2887853E-02) number of electron 64.0000014 magnetization augmentation part -0.5497712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1382 0.5882 0.2335 0.1242 0.0776 0.0278 0.0195 0.0179 0.0172 free energy = -0.210650631535E+02 energy without entropy= -0.204834104535E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2060806E-02 (-0.4174502E-03) number of electron 64.0000014 magnetization augmentation part -0.5494880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1592 0.5156 0.5156 0.1451 0.0990 0.0749 0.0278 0.0195 0.0179 0.0172 free energy = -0.210671239599E+02 energy without entropy= -0.204837070860E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 11) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.2398510E-03 (-0.2493521E-03) number of electron 64.0000014 magnetization augmentation part -0.5475753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2138 0.7941 0.7941 0.1771 0.1333 0.0845 0.0726 0.0278 0.0195 0.0172 0.0179 free energy = -0.210673638108E+02 energy without entropy= -0.204853171242E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.1941394E-03 (-0.1448840E-03) number of electron 64.0000014 magnetization augmentation part -0.5493373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2643 1.0775 1.0775 0.2343 0.1652 0.1170 0.0806 0.0728 0.0278 0.0195 0.0172 0.0179 free energy = -0.210671696714E+02 energy without entropy= -0.204846756960E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 13) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.5604642E-04 (-0.7783364E-04) number of electron 64.0000014 magnetization augmentation part -0.5509069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2832 1.2132 1.2132 0.2975 0.1918 0.1340 0.1139 0.0804 0.0727 0.0278 0.0195 0.0172 0.0179 free energy = -0.210671136250E+02 energy without entropy= -0.204835057569E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2906490E-04 (-0.4593497E-04) number of electron 64.0000014 magnetization augmentation part -0.5497653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3027 1.6682 1.0305 0.4236 0.2211 0.1499 0.1202 0.0861 0.0808 0.0725 0.0278 0.0195 0.0172 0.0179 free energy = -0.210671426899E+02 energy without entropy= -0.204843375382E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7834716E-05 (-0.3942420E-04) number of electron 64.0000014 magnetization augmentation part -0.5513809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3133 1.9052 0.9672 0.5370 0.2519 0.1507 0.1507 0.1132 0.0278 0.0195 0.0172 0.0179 0.0802 0.0722 0.0753 free energy = -0.210671505246E+02 energy without entropy= -0.204833751501E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 16) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) : 0.1818301E-04 (-0.1843153E-04) number of electron 64.0000014 magnetization augmentation part -0.5515956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3200 2.0521 0.9106 0.6188 0.3139 0.1935 0.1650 0.1239 0.1134 0.0278 0.0195 0.0172 0.0179 0.0800 0.0719 0.0748 free energy = -0.210671323416E+02 energy without entropy= -0.204836691397E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1015191E-04 (-0.1243179E-04) number of electron 64.0000014 magnetization augmentation part -0.5514782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3397 2.2210 0.8367 0.8367 0.4660 0.2331 0.1625 0.1469 0.0278 0.0195 0.0172 0.0179 0.1193 0.1041 0.0803 0.0719 0.0739 free energy = -0.210671424935E+02 energy without entropy= -0.204837128355E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 18) --------------------------------------- eigenvalue-minimisations : 261 total energy-change (2. order) : 0.9646192E-06 (-0.4353847E-05) number of electron 64.0000014 magnetization augmentation part -0.5514782 magnetization free energy = -0.210671415289E+02 energy without entropy= -0.204838745220E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8017 2 -74.0098 3 -73.9855 4 -96.2088 5 -95.6682 6 -96.1020 7 -96.1071 8 -96.3253 9 -95.7255 10 -78.8797 11 -40.8395 12 -40.5255 13 -41.0730 14 -40.6017 15 -40.2502 16 -40.4742 17 -40.6030 18 -40.7073 19 -40.7309 20 -40.5977 21 -40.6873 22 -40.6196 23 -40.6392 24 -40.6673 25 -40.5124 26 -40.2940 27 -40.6478 28 -40.3647 29 -40.1356 E-fermi : -4.7865 XC(G=0): -3.4223 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6329 2.00000 2 -16.2718 2.00000 3 -16.2641 2.00000 4 -16.2177 2.00000 5 -12.5776 2.00000 6 -12.4351 2.00000 7 -11.7270 2.00000 8 -11.7233 2.00000 9 -11.6561 2.00000 10 -11.5994 2.00000 11 -7.2328 2.00000 12 -7.0645 2.00000 13 -5.2969 2.00183 14 -5.2312 2.00727 15 -5.1950 2.01389 16 -5.0908 2.05335 17 -5.0704 2.06207 18 -5.0446 2.06969 19 -5.0310 2.07091 20 -5.0134 2.06810 21 -4.9451 1.97655 22 -4.9376 1.95553 23 -4.9228 1.90675 24 -4.8882 1.74977 25 -4.8802 1.70501 26 -4.8662 1.61916 27 -4.8595 1.57479 28 -4.8515 1.51957 29 -4.8188 1.26967 30 -4.8123 1.21637 31 -4.8060 1.16467 32 -4.7973 1.09156 33 -4.7832 0.97255 34 -4.7638 0.80933 35 -4.7607 0.78408 36 -4.7496 0.69362 37 -4.7232 0.49344 38 -4.7097 0.40035 39 -4.6972 0.32159 40 -4.6914 0.28718 41 -4.6693 0.17298 42 -4.6587 0.12646 43 -4.6509 0.09605 44 -4.6349 0.04311 45 -4.6163 -0.00387 46 -4.6023 -0.02974 47 -4.5740 -0.06093 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6328 2.00000 2 -16.2718 2.00000 3 -16.2641 2.00000 4 -16.2176 2.00000 5 -12.5776 2.00000 6 -12.4351 2.00000 7 -11.7269 2.00000 8 -11.7233 2.00000 9 -11.6561 2.00000 10 -11.5995 2.00000 11 -7.2327 2.00000 12 -7.0645 2.00000 13 -5.3127 2.00126 14 -5.2493 2.00511 15 -5.1449 2.02948 16 -5.1296 2.03575 17 -5.0827 2.05698 18 -5.0467 2.06931 19 -5.0327 2.07090 20 -4.9639 2.01824 21 -4.9462 1.97952 22 -4.9301 1.93225 23 -4.9191 1.89274 24 -4.8998 1.80905 25 -4.8721 1.65611 26 -4.8692 1.63830 27 -4.8487 1.49977 28 -4.8347 1.39520 29 -4.8243 1.31348 30 -4.8070 1.17310 31 -4.8009 1.12210 32 -4.7894 1.02482 33 -4.7775 0.92383 34 -4.7602 0.78016 35 -4.7556 0.74231 36 -4.7449 0.65660 37 -4.7343 0.57503 38 -4.7262 0.51469 39 -4.7119 0.41479 40 -4.6993 0.33425 41 -4.6766 0.20804 42 -4.6667 0.16089 43 -4.6329 0.03728 44 -4.6284 0.02484 45 -4.6117 -0.01320 46 -4.5991 -0.03462 47 -4.5867 -0.04997 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6328 2.00000 2 -16.2718 2.00000 3 -16.2641 2.00000 4 -16.2176 2.00000 5 -12.5776 2.00000 6 -12.4351 2.00000 7 -11.7270 2.00000 8 -11.7233 2.00000 9 -11.6561 2.00000 10 -11.5994 2.00000 11 -7.2328 2.00000 12 -7.0644 2.00000 13 -5.2918 2.00205 14 -5.2180 2.00930 15 -5.1704 2.02056 16 -5.1631 2.02288 17 -5.0835 2.05664 18 -5.0517 2.06817 19 -5.0247 2.07055 20 -4.9820 2.04530 21 -4.9544 1.99898 22 -4.9361 1.95120 23 -4.9015 1.81713 24 -4.8884 1.75076 25 -4.8826 1.71866 26 -4.8670 1.62382 27 -4.8553 1.54565 28 -4.8365 1.40866 29 -4.8300 1.35869 30 -4.8104 1.20076 31 -4.7985 1.10150 32 -4.7900 1.03018 33 -4.7781 0.92934 34 -4.7652 0.82096 35 -4.7488 0.68724 36 -4.7308 0.54859 37 -4.7280 0.52766 38 -4.7252 0.50766 39 -4.7113 0.41101 40 -4.6860 0.25738 41 -4.6781 0.21576 42 -4.6642 0.14989 43 -4.6363 0.04734 44 -4.6315 0.03335 45 -4.6224 0.00976 46 -4.6186 0.00118 47 -4.5666 -0.06522 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6327 2.00000 2 -16.2718 2.00000 3 -16.2641 2.00000 4 -16.2176 2.00000 5 -12.5776 2.00000 6 -12.4350 2.00000 7 -11.7269 2.00000 8 -11.7232 2.00000 9 -11.6561 2.00000 10 -11.5995 2.00000 11 -7.2327 2.00000 12 -7.0644 2.00000 13 -5.3002 2.00169 14 -5.2457 2.00548 15 -5.1828 2.01695 16 -5.1355 2.03326 17 -5.0696 2.06236 18 -5.0455 2.06953 19 -5.0172 2.06921 20 -4.9902 2.05393 21 -4.9490 1.98638 22 -4.9284 1.92637 23 -4.9023 1.82098 24 -4.8828 1.71953 25 -4.8685 1.63346 26 -4.8585 1.56786 27 -4.8477 1.49252 28 -4.8261 1.32832 29 -4.8190 1.27087 30 -4.8091 1.18987 31 -4.8039 1.14661 32 -4.7846 0.98431 33 -4.7817 0.95991 34 -4.7692 0.85415 35 -4.7658 0.82595 36 -4.7415 0.62985 37 -4.7375 0.59878 38 -4.7208 0.47604 39 -4.7122 0.41691 40 -4.7070 0.38288 41 -4.6799 0.22486 42 -4.6598 0.13097 43 -4.6441 0.07212 44 -4.6356 0.04522 45 -4.6296 0.02811 46 -4.5891 -0.04743 47 -4.5719 -0.06229 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.005 0.003 0.000 0.000 0.004 -10.180 -0.001 0.005 -13.469 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.463 total augmentation occupancy for first ion, spin component: 1 2.701 -0.324 -0.012 -0.011 0.017 0.001 0.001 -0.003 -0.324 0.041 0.009 0.008 -0.012 -0.000 -0.000 0.000 -0.012 0.009 1.013 0.025 0.015 -0.001 -0.001 -0.000 -0.011 0.008 0.025 1.002 -0.008 -0.001 -0.001 0.001 0.017 -0.012 0.015 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.85890 -186.85935 -342.49278 -37.63776 -12.84338 2.60295 Hartree 327.47995 390.99129 261.40202 -26.79731 -11.95149 11.57240 E(xc) -193.35482 -193.25804 -193.38363 0.01705 -0.06839 -0.01971 Local -721.35344 -837.06127 -541.30918 68.34750 25.56000 -5.69600 n-local 173.37478 167.92057 163.88851 -1.67753 0.05720 -3.94802 augment -34.78437 -33.56518 -32.43044 0.36038 0.03214 1.03356 Kinetic 668.32443 668.47621 664.98299 -2.95456 0.52098 -5.18870 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7030653 -17.8864856 -13.8732234 -0.3422407 1.3070637 0.3564844 in kB -11.6477293 -13.2672786 -10.2904463 -0.2538566 0.9695129 0.2644219 external PRESSURE = -11.7351514 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.119E+02 -.227E+00 -.436E+01 -.121E+02 0.419E+00 0.447E+01 0.170E+00 -.184E+00 -.118E+00 -.582E-02 -.126E-01 -.228E-02 0.994E+01 -.137E+01 -.365E+01 -.101E+02 0.143E+01 0.342E+01 0.147E+00 -.189E-01 0.332E+00 -.739E-02 0.179E-01 -.563E-02 -.287E+02 -.859E+01 -.857E+00 0.286E+02 0.891E+01 0.735E+00 0.546E-01 -.350E+00 0.132E+00 -.727E-03 0.125E-02 -.343E-02 0.152E+01 0.550E+01 0.288E+01 -.173E+01 -.536E+01 -.268E+01 0.210E+00 -.139E+00 -.242E+00 0.540E-02 -.261E-02 0.165E-02 0.546E+01 0.169E+02 -.702E+01 -.816E+01 -.186E+02 0.871E+01 0.265E+01 0.172E+01 -.170E+01 0.556E-02 -.866E-02 -.336E-02 -.680E+01 -.178E+01 -.465E+01 0.690E+01 0.175E+01 0.447E+01 -.254E-01 0.565E-01 0.208E+00 -.425E-02 -.115E-01 -.120E-02 -.685E+01 0.384E+01 0.231E+01 0.703E+01 -.413E+01 -.212E+01 -.210E+00 0.341E+00 -.259E+00 0.700E-03 -.123E-02 0.380E-02 0.763E+00 0.385E+01 0.393E+00 -.714E+00 -.380E+01 -.390E+00 -.342E-01 -.728E-01 -.951E-03 -.163E-02 -.400E-02 -.878E-03 0.308E+02 -.169E+02 0.375E+01 -.333E+02 0.186E+02 -.274E+01 0.257E+01 -.181E+01 -.999E+00 -.435E-02 0.905E-02 -.112E-02 0.225E+01 0.624E+01 0.325E+01 -.194E+01 -.598E+01 -.295E+01 -.301E+00 -.270E+00 -.326E+00 -.198E-02 0.164E-01 -.102E-02 -.769E+01 0.656E+01 0.668E+01 0.100E+02 -.857E+01 -.723E+01 -.227E+01 0.199E+01 0.526E+00 -.215E-02 0.486E-02 -.214E-03 -.301E+01 -.113E+01 0.160E+01 0.297E+01 0.114E+01 -.160E+01 -.191E-01 0.266E-01 -.198E-01 -.596E-03 0.307E-02 -.160E-03 -.189E+02 -.343E+01 0.598E+01 0.214E+02 0.460E+01 -.692E+01 -.255E+01 -.114E+01 0.908E+00 0.174E-02 -.238E-02 -.803E-03 0.138E+01 0.240E+00 -.129E+01 -.131E+01 -.320E+00 0.132E+01 -.195E-01 0.518E-02 -.194E-01 -.714E-03 -.404E-02 0.569E-04 -.160E+01 -.168E+01 0.163E+01 0.153E+01 0.177E+01 -.165E+01 0.559E-02 0.404E-01 0.597E-01 -.338E-03 0.424E-02 0.139E-02 -.457E+01 -.443E+01 0.100E+01 0.455E+01 0.435E+01 -.102E+01 -.235E-01 0.105E+00 -.259E-01 -.872E-03 0.292E-02 -.185E-02 -.222E+01 -.137E+01 -.302E+01 0.224E+01 0.138E+01 0.300E+01 0.164E-02 0.582E-02 0.370E-01 -.143E-02 0.163E-02 -.149E-03 0.181E+01 -.679E+00 -.197E+01 -.180E+01 0.631E+00 0.197E+01 -.200E-01 0.268E-01 -.526E-02 0.100E-02 0.134E-02 0.248E-03 0.581E+01 0.537E+00 0.141E+00 -.582E+01 -.588E+00 -.127E+00 -.162E-01 0.221E-01 -.221E-01 0.416E-03 0.229E-02 0.486E-03 0.259E+01 0.393E-01 -.201E+01 -.261E+01 -.570E-01 0.196E+01 -.160E-01 -.272E-01 0.584E-02 -.155E-02 0.343E-04 -.151E-02 -.113E+01 -.607E+00 0.465E+00 0.113E+01 0.671E+00 -.478E+00 -.449E-02 -.286E-01 0.295E-02 0.180E-02 0.115E-02 0.119E-02 0.153E+01 -.203E+00 0.109E+01 -.154E+01 0.166E+00 -.110E+01 0.880E-02 0.987E-03 -.720E-02 0.257E-03 -.131E-02 0.134E-02 0.132E+01 -.148E+01 -.276E+01 -.138E+01 0.146E+01 0.272E+01 0.297E-01 0.360E-01 0.157E-01 0.534E-03 -.331E-02 0.206E-03 0.258E+01 0.425E+00 -.219E+01 -.252E+01 -.401E+00 0.213E+01 -.280E-01 -.341E-01 0.632E-02 -.350E-03 0.186E-02 -.206E-02 0.459E+01 -.147E+00 0.907E+00 -.454E+01 0.674E-01 -.821E+00 0.975E-02 0.333E-01 -.438E-01 0.207E-02 0.100E-02 -.131E-02 -.144E+01 0.431E+00 -.933E+00 0.152E+01 -.506E+00 0.101E+01 0.949E-02 0.830E-01 0.161E-01 0.133E-02 0.410E-02 0.363E-03 -.165E+01 -.165E+01 -.252E+01 0.160E+01 0.168E+01 0.250E+01 -.225E-01 -.488E-01 0.327E-01 0.118E-02 0.758E-03 0.763E-03 0.445E+01 -.826E+00 0.331E+01 -.443E+01 0.883E+00 -.331E+01 0.216E-01 -.336E-01 0.287E-01 0.141E-02 -.364E-02 0.171E-02 -.447E+01 0.161E+01 0.333E+01 0.449E+01 -.160E+01 -.328E+01 -.362E-01 -.417E-01 0.976E-02 -.169E-02 -.352E-02 -.621E-03 ----------------------------------------------------------------------------------------------- -.278E+00 -.328E+00 0.148E+01 -.222E-13 -.600E-14 0.311E-14 0.292E+00 0.286E+00 -.147E+01 -.125E-01 0.150E-01 -.144E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.42410 12.42465 6.08674 0.010524 -0.003631 -0.004211 14.49171 7.05260 9.73890 0.011796 0.058065 0.097746 6.75702 5.36910 5.12241 -0.018614 -0.020433 0.007413 1.94796 3.40245 11.60563 0.005248 -0.003462 -0.037020 4.40378 1.07077 5.33011 -0.053248 -0.037841 -0.007958 7.57639 2.84193 10.52076 0.065442 0.010009 0.025081 4.83700 -0.91740 11.92377 -0.038038 0.043129 -0.066886 10.06209 0.17535 6.69339 0.012780 -0.023873 0.001428 0.00811 8.50894 3.75957 0.032595 -0.033247 0.007443 2.86073 5.43084 4.27855 0.004190 0.012517 -0.025962 1.14572 7.51675 3.47478 0.048802 -0.021722 -0.019128 8.09510 7.84319 1.74148 -0.052999 0.043093 -0.018259 5.74664 1.65730 4.85757 -0.014549 0.030532 -0.030027 11.86678 12.43689 11.55543 0.047597 -0.077642 0.004331 1.80168 8.30228 0.28916 -0.064694 0.135642 0.034373 4.62972 8.70899 4.05424 -0.043460 0.030729 -0.048187 3.67404 7.40235 8.30042 0.016628 0.020204 0.021891 10.48677 8.95641 10.58210 -0.003738 -0.018905 -0.003991 14.27905 4.33617 5.37127 -0.016948 -0.025986 -0.007581 13.18240 2.78540 8.67917 -0.043958 -0.043900 -0.045651 10.58330 5.01463 6.12006 -0.009221 0.037315 -0.009105 11.87753 3.26213 2.34636 -0.001511 -0.036393 -0.016861 -0.08493 11.00548 9.85991 -0.032564 0.005835 -0.029222 11.28480 5.20733 10.88578 0.033088 -0.007746 -0.054093 12.27343 8.21257 6.90428 0.056814 -0.044218 0.040164 6.80366 9.73660 8.17046 0.092320 0.013008 0.088553 7.84270 6.72406 8.93968 -0.070796 -0.020781 0.007763 12.60175 -0.78913 3.02762 0.044101 0.019970 0.029270 8.02034 1.81025 3.05735 -0.017589 -0.040269 0.058684 ----------------------------------------------------------------------------------- total drift: 0.001955 -0.027160 -0.000498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0671415289 eV energy without entropy= -20.4838745220 energy(sigma->0) = -20.87271919 d Force =-0.1933815E-01[-0.171E-01,-0.216E-01] d Energy =-0.1934631E-01 0.816E-05 d Force = 0.7338379E-01[ 0.589E-01, 0.879E-01] d Ewald = 0.7337838E-01 0.542E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.671E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 158.5765 eigenvalue spectrum of G is608.5916608.5916552.0892167.4637101.5027 77.0541 77.0541 50.9715 27.3614 27.3614 9.8894 9.8894 20.6116 20.6116 19.6038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1696376E-01 (-0.2377316E+00) number of electron 64.0000013 magnetization augmentation part -0.5555869 magnetization free energy = -0.210501787356E+02 energy without entropy= -0.204669674297E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1013285E+00 (-0.2827135E-01) number of electron 64.0000020 magnetization augmentation part -0.4100145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0228 0.0228 free energy = -0.211515072212E+02 energy without entropy= -0.206642200708E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) : 0.1057716E+00 (-0.2077302E-01) number of electron 64.0000013 magnetization augmentation part -0.5090311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0496 0.0784 0.0208 free energy = -0.210457356470E+02 energy without entropy= -0.204751532744E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 4) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1351918E-01 (-0.3670037E-02) number of electron 64.0000013 magnetization augmentation part -0.6344459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0816 0.1977 0.0271 0.0198 free energy = -0.210592548235E+02 energy without entropy= -0.204602202538E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3763762E-02 (-0.3047175E-02) number of electron 64.0000013 magnetization augmentation part -0.5434979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0866 0.2625 0.0396 0.0197 0.0247 free energy = -0.210554910615E+02 energy without entropy= -0.204801601276E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 6) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.2570987E-02 (-0.2690699E-02) number of electron 64.0000012 magnetization augmentation part -0.5389980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1344 0.5075 0.0977 0.0283 0.0205 0.0180 free energy = -0.210580620481E+02 energy without entropy= -0.204766493664E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 7) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.3217626E-02 (-0.1816577E-02) number of electron 64.0000013 magnetization augmentation part -0.5618076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1359 0.5754 0.1135 0.0604 0.0281 0.0204 0.0179 free energy = -0.210548444221E+02 energy without entropy= -0.204686996233E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 8) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3134807E-02 (-0.1278207E-02) number of electron 64.0000014 magnetization augmentation part -0.5354569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1337 0.6265 0.1451 0.0802 0.0282 0.0204 0.0183 0.0171 free energy = -0.210579792294E+02 energy without entropy= -0.204884865798E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4631819E-02 (-0.9269975E-03) number of electron 64.0000012 magnetization augmentation part -0.5515044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1394 0.5881 0.2500 0.1165 0.0770 0.0281 0.0204 0.0181 0.0172 free energy = -0.210533474108E+02 energy without entropy= -0.204708379210E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1214739E-02 (-0.2042709E-03) number of electron 64.0000013 magnetization augmentation part -0.5499553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1748 0.5882 0.5882 0.1362 0.1019 0.0748 0.0281 0.0204 0.0181 0.0172 free energy = -0.210545621495E+02 energy without entropy= -0.204739150748E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2951382E-04 (-0.1118246E-03) number of electron 64.0000013 magnetization augmentation part -0.5514566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2129 0.7897 0.7897 0.1770 0.1236 0.0921 0.0733 0.0281 0.0204 0.0181 0.0172 free energy = -0.210545916633E+02 energy without entropy= -0.204717868973E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.7801804E-04 (-0.6733417E-04) number of electron 64.0000013 magnetization augmentation part -0.5501083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2627 1.0545 1.0545 0.2819 0.1447 0.1118 0.0854 0.0731 0.0281 0.0204 0.0181 0.0172 free energy = -0.210545136453E+02 energy without entropy= -0.204725519356E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1796743E-04 (-0.4349818E-04) number of electron 64.0000013 magnetization augmentation part -0.5498200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2996 1.4555 1.1542 0.3620 0.1646 0.1219 0.0993 0.0805 0.0727 0.0281 0.0204 0.0181 0.0172 free energy = -0.210545316127E+02 energy without entropy= -0.204733117918E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 14) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) : 0.3180760E-04 (-0.2407077E-04) number of electron 64.0000013 magnetization augmentation part -0.5508139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3125 1.8728 1.0093 0.3809 0.2097 0.1403 0.1188 0.0956 0.0790 0.0726 0.0281 0.0204 0.0181 0.0172 free energy = -0.210544998051E+02 energy without entropy= -0.204724550678E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 15) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1024188E-05 (-0.1322459E-04) number of electron 64.0000013 magnetization augmentation part -0.5505272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3122 1.9981 0.9771 0.3374 0.3374 0.1442 0.1442 0.1058 0.0919 0.0780 0.0724 0.0281 0.0204 0.0181 0.0172 free energy = -0.210545008293E+02 energy without entropy= -0.204729782795E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 16) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.4744161E-06 (-0.8477213E-05) number of electron 64.0000013 magnetization augmentation part -0.5505272 magnetization free energy = -0.210545013037E+02 energy without entropy= -0.204719610694E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8042 2 -74.0089 3 -73.9873 4 -96.2111 5 -95.6704 6 -96.1011 7 -96.1073 8 -96.3268 9 -95.7292 10 -78.8798 11 -40.8441 12 -40.5269 13 -41.0703 14 -40.6017 15 -40.2519 16 -40.4757 17 -40.6066 18 -40.7076 19 -40.7303 20 -40.6004 21 -40.6896 22 -40.6189 23 -40.6416 24 -40.6694 25 -40.5123 26 -40.2895 27 -40.6409 28 -40.3671 29 -40.1380 E-fermi : -4.7874 XC(G=0): -3.4225 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6332 2.00000 2 -16.2722 2.00000 3 -16.2651 2.00000 4 -16.2187 2.00000 5 -12.5762 2.00000 6 -12.4402 2.00000 7 -11.7282 2.00000 8 -11.7241 2.00000 9 -11.6564 2.00000 10 -11.5991 2.00000 11 -7.2333 2.00000 12 -7.0682 2.00000 13 -5.2956 2.00192 14 -5.2293 2.00767 15 -5.1925 2.01470 16 -5.0910 2.05366 17 -5.0715 2.06199 18 -5.0447 2.06983 19 -5.0315 2.07091 20 -5.0136 2.06787 21 -4.9454 1.97490 22 -4.9384 1.95541 23 -4.9239 1.90742 24 -4.8893 1.75080 25 -4.8805 1.70132 26 -4.8675 1.62136 27 -4.8609 1.57798 28 -4.8530 1.52379 29 -4.8202 1.27406 30 -4.8135 1.21904 31 -4.8068 1.16359 32 -4.7986 1.09467 33 -4.7841 0.97279 34 -4.7645 0.80775 35 -4.7620 0.78718 36 -4.7499 0.68918 37 -4.7239 0.49190 38 -4.7104 0.39890 39 -4.6981 0.32188 40 -4.6919 0.28523 41 -4.6706 0.17480 42 -4.6587 0.12309 43 -4.6524 0.09853 44 -4.6353 0.04156 45 -4.6175 -0.00315 46 -4.6029 -0.03017 47 -4.5737 -0.06166 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6331 2.00000 2 -16.2722 2.00000 3 -16.2651 2.00000 4 -16.2187 2.00000 5 -12.5762 2.00000 6 -12.4401 2.00000 7 -11.7282 2.00000 8 -11.7241 2.00000 9 -11.6564 2.00000 10 -11.5992 2.00000 11 -7.2332 2.00000 12 -7.0681 2.00000 13 -5.3103 2.00137 14 -5.2474 2.00539 15 -5.1462 2.02930 16 -5.1284 2.03665 17 -5.0825 2.05745 18 -5.0474 2.06933 19 -5.0329 2.07091 20 -4.9656 2.01964 21 -4.9470 1.97905 22 -4.9308 1.93144 23 -4.9191 1.88929 24 -4.9008 1.80967 25 -4.8724 1.65232 26 -4.8702 1.63880 27 -4.8496 1.49928 28 -4.8348 1.38960 29 -4.8254 1.31519 30 -4.8083 1.17585 31 -4.8031 1.13245 32 -4.7902 1.02410 33 -4.7786 0.92575 34 -4.7615 0.78339 35 -4.7562 0.73942 36 -4.7456 0.65523 37 -4.7340 0.56560 38 -4.7268 0.51244 39 -4.7123 0.41149 40 -4.6998 0.33205 41 -4.6773 0.20721 42 -4.6673 0.15967 43 -4.6336 0.03663 44 -4.6300 0.02672 45 -4.6125 -0.01334 46 -4.6001 -0.03438 47 -4.5889 -0.04861 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6331 2.00000 2 -16.2722 2.00000 3 -16.2651 2.00000 4 -16.2187 2.00000 5 -12.5762 2.00000 6 -12.4401 2.00000 7 -11.7283 2.00000 8 -11.7241 2.00000 9 -11.6564 2.00000 10 -11.5991 2.00000 11 -7.2333 2.00000 12 -7.0681 2.00000 13 -5.2900 2.00218 14 -5.2160 2.00980 15 -5.1695 2.02111 16 -5.1626 2.02335 17 -5.0848 2.05646 18 -5.0519 2.06834 19 -5.0244 2.07041 20 -4.9820 2.04418 21 -4.9553 1.99903 22 -4.9364 1.94926 23 -4.9029 1.81945 24 -4.8894 1.75140 25 -4.8828 1.71465 26 -4.8675 1.62158 27 -4.8563 1.54681 28 -4.8374 1.40941 29 -4.8315 1.36342 30 -4.8123 1.20901 31 -4.7995 1.10233 32 -4.7910 1.03070 33 -4.7797 0.93495 34 -4.7658 0.81879 35 -4.7495 0.68606 36 -4.7319 0.55016 37 -4.7287 0.52634 38 -4.7255 0.50330 39 -4.7119 0.40926 40 -4.6874 0.26015 41 -4.6795 0.21811 42 -4.6654 0.15142 43 -4.6375 0.04803 44 -4.6320 0.03227 45 -4.6237 0.01085 46 -4.6191 0.00025 47 -4.5662 -0.06580 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6330 2.00000 2 -16.2722 2.00000 3 -16.2651 2.00000 4 -16.2187 2.00000 5 -12.5762 2.00000 6 -12.4401 2.00000 7 -11.7282 2.00000 8 -11.7241 2.00000 9 -11.6564 2.00000 10 -11.5992 2.00000 11 -7.2333 2.00000 12 -7.0681 2.00000 13 -5.2968 2.00187 14 -5.2459 2.00556 15 -5.1820 2.01741 16 -5.1359 2.03344 17 -5.0701 2.06252 18 -5.0459 2.06963 19 -5.0164 2.06874 20 -4.9912 2.05400 21 -4.9501 1.98703 22 -4.9291 1.92578 23 -4.9031 1.82049 24 -4.8826 1.71375 25 -4.8690 1.63115 26 -4.8596 1.56937 27 -4.8485 1.49137 28 -4.8276 1.33298 29 -4.8196 1.26897 30 -4.8101 1.19106 31 -4.8048 1.14719 32 -4.7857 0.98632 33 -4.7830 0.96305 34 -4.7701 0.85426 35 -4.7660 0.82074 36 -4.7415 0.62331 37 -4.7386 0.60075 38 -4.7208 0.46953 39 -4.7134 0.41887 40 -4.7082 0.38471 41 -4.6800 0.22074 42 -4.6612 0.13338 43 -4.6457 0.07452 44 -4.6359 0.04333 45 -4.6307 0.02876 46 -4.5907 -0.04665 47 -4.5732 -0.06203 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.924 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.081 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.341 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.467 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.470 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.464 total augmentation occupancy for first ion, spin component: 1 2.699 -0.323 -0.012 -0.010 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.007 -0.012 -0.000 -0.000 0.000 -0.012 0.009 1.014 0.025 0.015 -0.001 -0.001 -0.000 -0.010 0.007 0.025 1.002 -0.008 -0.001 -0.001 0.001 0.017 -0.012 0.015 -0.008 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.05609 -187.51781 -342.10469 -37.81809 -12.85450 2.42542 Hartree 327.14664 390.37921 261.62452 -26.91498 -11.95099 11.36257 E(xc) -193.35632 -193.25825 -193.38393 0.01799 -0.06909 -0.01929 Local -720.88615 -835.87747 -541.97464 68.64526 25.57606 -5.26898 n-local 173.46945 168.01511 164.00790 -1.68520 0.04696 -3.97258 augment -34.79542 -33.57572 -32.45029 0.36128 0.03521 1.03872 Kinetic 668.30020 668.43478 664.84507 -2.96791 0.54589 -5.20655 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7084032 -17.9308604 -13.9667655 -0.3616419 1.3295387 0.3593196 in kB -11.6516887 -13.3001935 -10.3598310 -0.2682474 0.9861837 0.2665249 external PRESSURE = -11.7705711 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.118E+02 -.306E+00 -.429E+01 -.119E+02 0.495E+00 0.441E+01 0.158E+00 -.199E+00 -.886E-01 -.483E-02 0.162E-02 -.210E-01 0.993E+01 -.143E+01 -.369E+01 -.101E+02 0.150E+01 0.345E+01 0.161E+00 -.315E-01 0.344E+00 -.249E-01 0.170E-01 -.353E-02 -.286E+02 -.860E+01 -.812E+00 0.285E+02 0.893E+01 0.688E+00 0.615E-01 -.352E+00 0.131E+00 0.423E-02 0.527E-02 -.150E-02 0.155E+01 0.554E+01 0.293E+01 -.176E+01 -.542E+01 -.274E+01 0.209E+00 -.125E+00 -.231E+00 -.454E-02 0.295E-02 0.750E-02 0.562E+01 0.168E+02 -.708E+01 -.834E+01 -.186E+02 0.877E+01 0.268E+01 0.170E+01 -.170E+01 0.216E-02 -.116E-02 -.307E-02 -.681E+01 -.184E+01 -.468E+01 0.689E+01 0.178E+01 0.449E+01 -.256E-01 0.606E-01 0.207E+00 0.158E-01 0.412E-02 0.235E-02 -.682E+01 0.390E+01 0.241E+01 0.697E+01 -.420E+01 -.224E+01 -.197E+00 0.357E+00 -.235E+00 0.186E-01 -.118E-01 0.550E-02 0.727E+00 0.387E+01 0.389E+00 -.673E+00 -.381E+01 -.403E+00 -.450E-01 -.879E-01 0.250E-01 -.228E-03 0.168E-02 -.263E-02 0.307E+02 -.169E+02 0.387E+01 -.332E+02 0.187E+02 -.287E+01 0.256E+01 -.183E+01 -.981E+00 -.313E-02 -.105E-02 0.178E-02 0.227E+01 0.623E+01 0.319E+01 -.197E+01 -.595E+01 -.290E+01 -.305E+00 -.279E+00 -.332E+00 -.213E-02 0.109E-01 0.981E-02 -.769E+01 0.661E+01 0.662E+01 0.100E+02 -.863E+01 -.716E+01 -.227E+01 0.199E+01 0.518E+00 -.294E-04 0.394E-03 0.175E-02 -.302E+01 -.112E+01 0.161E+01 0.298E+01 0.113E+01 -.161E+01 -.192E-01 0.267E-01 -.199E-01 0.145E-02 0.818E-03 -.164E-02 -.188E+02 -.343E+01 0.598E+01 0.214E+02 0.458E+01 -.691E+01 -.255E+01 -.113E+01 0.909E+00 0.375E-02 0.618E-03 -.197E-02 0.135E+01 0.263E+00 -.133E+01 -.128E+01 -.344E+00 0.135E+01 -.202E-01 0.562E-02 -.196E-01 -.336E-02 0.470E-03 0.262E-02 -.160E+01 -.170E+01 0.164E+01 0.153E+01 0.179E+01 -.166E+01 0.549E-02 0.401E-01 0.592E-01 -.181E-02 0.259E-02 0.305E-02 -.454E+01 -.439E+01 0.980E+00 0.452E+01 0.432E+01 -.100E+01 -.234E-01 0.106E+00 -.265E-01 0.106E-02 -.125E-02 -.893E-03 -.222E+01 -.138E+01 -.302E+01 0.224E+01 0.140E+01 0.301E+01 0.182E-02 0.587E-02 0.369E-01 0.272E-02 0.535E-03 -.215E-02 0.179E+01 -.655E+00 -.197E+01 -.177E+01 0.612E+00 0.197E+01 -.202E-01 0.275E-01 -.530E-02 -.265E-02 -.126E-02 0.135E-02 0.581E+01 0.573E+00 0.146E+00 -.581E+01 -.618E+00 -.130E+00 -.162E-01 0.228E-01 -.227E-01 -.207E-02 -.958E-03 -.289E-02 0.257E+01 0.231E-01 -.201E+01 -.260E+01 -.442E-01 0.196E+01 -.166E-01 -.274E-01 0.600E-02 -.498E-02 -.149E-03 -.218E-02 -.114E+01 -.603E+00 0.467E+00 0.114E+01 0.669E+00 -.478E+00 -.433E-02 -.285E-01 0.285E-02 0.300E-03 -.205E-03 -.126E-02 0.151E+01 -.193E+00 0.107E+01 -.152E+01 0.156E+00 -.108E+01 0.876E-02 0.942E-03 -.781E-02 -.250E-02 -.230E-03 0.616E-03 0.131E+01 -.140E+01 -.285E+01 -.136E+01 0.138E+01 0.280E+01 0.300E-01 0.363E-01 0.144E-01 -.420E-02 -.308E-02 0.251E-03 0.257E+01 0.394E+00 -.219E+01 -.250E+01 -.372E+00 0.213E+01 -.277E-01 -.342E-01 0.626E-02 -.300E-02 0.766E-03 0.228E-02 0.456E+01 -.132E+00 0.880E+00 -.452E+01 0.570E-01 -.799E+00 0.933E-02 0.336E-01 -.442E-01 -.623E-03 -.567E-03 -.119E-03 -.142E+01 0.469E+00 -.967E+00 0.150E+01 -.527E+00 0.103E+01 0.102E-01 0.845E-01 0.147E-01 0.380E-02 -.361E-02 0.219E-02 -.165E+01 -.170E+01 -.253E+01 0.160E+01 0.171E+01 0.250E+01 -.226E-01 -.506E-01 0.329E-01 0.158E-02 0.184E-02 0.196E-02 0.443E+01 -.838E+00 0.331E+01 -.441E+01 0.888E+00 -.331E+01 0.220E-01 -.337E-01 0.284E-01 -.117E-02 0.181E-02 -.727E-03 -.449E+01 0.160E+01 0.333E+01 0.450E+01 -.160E+01 -.328E+01 -.367E-01 -.419E-01 0.952E-02 0.412E-02 -.653E-03 -.943E-03 ----------------------------------------------------------------------------------------------- -.321E+00 -.294E+00 0.137E+01 0.355E-14 0.184E-13 -.622E-14 0.327E+00 0.247E+00 -.137E+01 -.665E-02 0.274E-01 -.351E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.41546 12.41861 6.09753 0.004783 -0.007972 0.008433 14.49499 7.04065 9.73146 0.017081 0.052791 0.100964 6.76263 5.37043 5.11905 -0.014992 -0.021493 0.006205 1.95178 3.40193 11.61533 0.002528 0.000378 -0.028535 4.40854 1.06936 5.33300 -0.038532 -0.033204 -0.016278 7.56421 2.84007 10.51211 0.066236 0.010207 0.024801 4.85185 -0.91759 11.94766 -0.032158 0.051527 -0.063162 10.06041 0.17932 6.70615 0.008666 -0.030739 0.008128 0.00394 8.51082 3.75599 0.025924 -0.032860 0.011672 2.86187 5.43006 4.27766 0.002087 0.010237 -0.027202 1.14054 7.51669 3.47564 0.052084 -0.024314 -0.020130 8.10033 7.84023 1.74187 -0.053268 0.043603 -0.018773 5.75229 1.65519 4.85954 -0.023284 0.023445 -0.024226 11.85995 12.44748 11.55031 0.045220 -0.074673 0.002666 1.81111 8.29092 0.28283 -0.065560 0.132271 0.033907 4.63237 8.71161 4.05537 -0.042418 0.036732 -0.051268 3.67613 7.40586 8.29557 0.018465 0.020585 0.021187 10.48613 8.96072 10.58360 -0.004758 -0.015984 -0.004458 14.28071 4.34096 5.37017 -0.016228 -0.021716 -0.009960 13.18125 2.78021 8.68811 -0.046625 -0.047930 -0.043070 10.58591 5.01626 6.11845 -0.009427 0.037921 -0.009634 11.87544 3.26617 2.33917 -0.003179 -0.036400 -0.021096 -0.08420 11.01190 9.84573 -0.029078 0.013417 -0.040697 11.28053 5.20210 10.89264 0.033772 -0.010662 -0.051688 12.26462 8.21975 6.90110 0.053497 -0.041627 0.036820 6.79906 9.73986 8.15851 0.093976 0.022970 0.080848 7.84371 6.71357 8.94013 -0.069741 -0.035438 0.009935 12.59562 -0.78816 3.02536 0.045477 0.018707 0.027638 8.02221 1.81390 3.05692 -0.020550 -0.039781 0.056972 ----------------------------------------------------------------------------------- total drift: -0.000874 -0.019414 0.000542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0545013037 eV energy without entropy= -20.4719610694 energy(sigma->0) = -20.86032123 d Force =-0.1266824E-01[-0.120E-01,-0.134E-01] d Energy =-0.1264023E-01-0.280E-04 d Force = 0.4675543E+00[ 0.461E+00, 0.474E+00] d Ewald = 0.4675540E+00 0.262E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.658E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 165.5304 eigenvalue spectrum of G is871.0361871.0361217.3574120.4638 81.6064 81.6064 68.7166 35.1679 28.4455 28.4455 10.4881 10.4881 19.1588 19.1588 19.7806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1347763E-01 (-0.5603166E+00) number of electron 64.0000012 magnetization augmentation part -0.5546069 magnetization free energy = -0.210410232018E+02 energy without entropy= -0.204599063984E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.3036931E+00 (-0.7951566E-01) number of electron 64.0000017 magnetization augmentation part -0.4558920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0244 0.0244 free energy = -0.213447162752E+02 energy without entropy= -0.208966209213E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 462 total energy-change (2. order) : 0.3122022E+00 (-0.5797847E-01) number of electron 64.0000011 magnetization augmentation part -0.5010771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0368 0.0528 0.0209 free energy = -0.210325140627E+02 energy without entropy= -0.204580510972E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 4) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2922229E-01 (-0.1152816E-01) number of electron 64.0000014 magnetization augmentation part -0.5688925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0816 0.2022 0.0241 0.0185 free energy = -0.210617363478E+02 energy without entropy= -0.204974923856E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 5) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2566851E-02 (-0.9900432E-02) number of electron 64.0000009 magnetization augmentation part -0.6946503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0944 0.3061 0.0315 0.0177 0.0223 free energy = -0.210643031986E+02 energy without entropy= -0.204506522989E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 6) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.1217829E-01 (-0.7169442E-02) number of electron 64.0000012 magnetization augmentation part -0.4972110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1504 0.5726 0.1114 0.0282 0.0221 0.0174 free energy = -0.210521249054E+02 energy without entropy= -0.204905808237E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 7) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2901604E-02 (-0.3474249E-02) number of electron 64.0000012 magnetization augmentation part -0.5678044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1396 0.6117 0.1193 0.0174 0.0220 0.0280 0.0395 free energy = -0.210550265094E+02 energy without entropy= -0.204695310410E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 8) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.1363130E-02 (-0.3537420E-02) number of electron 64.0000012 magnetization augmentation part -0.5354179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1379 0.6522 0.1430 0.0844 0.0282 0.0220 0.0174 0.0179 free energy = -0.210563896398E+02 energy without entropy= -0.204859641239E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.7022911E-02 (-0.1964260E-02) number of electron 64.0000012 magnetization augmentation part -0.5486519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1445 0.6096 0.2587 0.1262 0.0762 0.0281 0.0221 0.0176 0.0176 free energy = -0.210493667286E+02 energy without entropy= -0.204682067750E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1559794E-02 (-0.4006784E-03) number of electron 64.0000012 magnetization augmentation part -0.5469203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1733 0.5781 0.5781 0.1406 0.1040 0.0733 0.0282 0.0221 0.0176 0.0176 free energy = -0.210509265224E+02 energy without entropy= -0.204711127553E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 11) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) :-0.2043654E-04 (-0.2231935E-03) number of electron 64.0000012 magnetization augmentation part -0.5495479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2181 0.8024 0.8024 0.1827 0.1376 0.0974 0.0730 0.0282 0.0221 0.0176 0.0176 free energy = -0.210509469589E+02 energy without entropy= -0.204702154284E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5925919E-04 (-0.1298723E-03) number of electron 64.0000012 magnetization augmentation part -0.5495779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2673 1.0795 1.0795 0.2677 0.1490 0.1173 0.0889 0.0725 0.0282 0.0221 0.0176 0.0176 free energy = -0.210508876997E+02 energy without entropy= -0.204698361555E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) : 0.8831958E-04 (-0.8017642E-04) number of electron 64.0000012 magnetization augmentation part -0.5508233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2896 1.2367 1.2367 0.3354 0.1789 0.1390 0.1040 0.0864 0.0724 0.0282 0.0221 0.0176 0.0176 free energy = -0.210507993801E+02 energy without entropy= -0.204695553473E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 14) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4712254E-05 (-0.3554250E-04) number of electron 64.0000012 magnetization augmentation part -0.5508241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3149 1.8049 1.0143 0.4432 0.2316 0.1465 0.1174 0.0962 0.0812 0.0725 0.0282 0.0221 0.0176 0.0176 free energy = -0.210508040924E+02 energy without entropy= -0.204698525983E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 15) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) : 0.4036205E-05 (-0.2016763E-04) number of electron 64.0000012 magnetization augmentation part -0.5503405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3127 1.9201 0.9852 0.4656 0.2527 0.1602 0.1462 0.1171 0.0927 0.0802 0.0724 0.0282 0.0221 0.0176 0.0176 free energy = -0.210508000562E+02 energy without entropy= -0.204699068670E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 16) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1066746E-06 (-0.1320288E-04) number of electron 64.0000012 magnetization augmentation part -0.5517777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3269 2.0548 0.9295 0.4961 0.4961 0.2240 0.1503 0.1225 0.0282 0.0221 0.0176 0.0176 0.1021 0.0912 0.0724 0.0793 free energy = -0.210508001629E+02 energy without entropy= -0.204689645377E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 17) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.1375612E-04 (-0.1912055E-04) number of electron 64.0000012 magnetization augmentation part -0.5505934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3405 2.1877 0.8606 0.8606 0.4927 0.2314 0.1518 0.1331 0.0282 0.0221 0.0176 0.0176 0.1131 0.0971 0.0848 0.0724 0.0765 free energy = -0.210508139190E+02 energy without entropy= -0.204702180637E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 18) --------------------------------------- eigenvalue-minimisations : 346 total energy-change (2. order) : 0.2066778E-04 (-0.7268857E-05) number of electron 64.0000012 magnetization augmentation part -0.5515414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3350 2.2188 0.8848 0.8848 0.4953 0.2162 0.1695 0.1482 0.1482 0.0282 0.0221 0.0176 0.0176 0.1175 0.0945 0.0840 0.0724 0.0763 free energy = -0.210507932512E+02 energy without entropy= -0.204692978581E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 19) --------------------------------------- eigenvalue-minimisations : 271 total energy-change (2. order) : 0.1717425E-05 (-0.2476584E-05) number of electron 64.0000012 magnetization augmentation part -0.5515414 magnetization free energy = -0.210507915338E+02 energy without entropy= -0.204693500257E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8023 2 -74.0116 3 -73.9860 4 -96.2077 5 -95.6706 6 -96.0986 7 -96.1064 8 -96.3272 9 -95.7327 10 -78.8793 11 -40.8450 12 -40.5264 13 -41.0692 14 -40.6000 15 -40.2540 16 -40.4781 17 -40.6061 18 -40.7100 19 -40.7251 20 -40.5992 21 -40.6886 22 -40.6174 23 -40.6450 24 -40.6719 25 -40.5162 26 -40.2964 27 -40.6460 28 -40.3570 29 -40.1393 E-fermi : -4.7868 XC(G=0): -3.4225 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6325 2.00000 2 -16.2728 2.00000 3 -16.2643 2.00000 4 -16.2180 2.00000 5 -12.5760 2.00000 6 -12.4417 2.00000 7 -11.7276 2.00000 8 -11.7239 2.00000 9 -11.6555 2.00000 10 -11.5962 2.00000 11 -7.2338 2.00000 12 -7.0703 2.00000 13 -5.2960 2.00188 14 -5.2294 2.00757 15 -5.1937 2.01428 16 -5.0904 2.05371 17 -5.0733 2.06107 18 -5.0446 2.06976 19 -5.0304 2.07090 20 -5.0133 2.06793 21 -4.9441 1.97297 22 -4.9380 1.95592 23 -4.9229 1.90589 24 -4.8884 1.74907 25 -4.8802 1.70263 26 -4.8661 1.61624 27 -4.8609 1.58182 28 -4.8528 1.52630 29 -4.8211 1.28550 30 -4.8137 1.22511 31 -4.8059 1.16100 32 -4.7973 1.08860 33 -4.7837 0.97339 34 -4.7635 0.80395 35 -4.7613 0.78589 36 -4.7501 0.69502 37 -4.7229 0.48860 38 -4.7100 0.39973 39 -4.6975 0.32112 40 -4.6918 0.28786 41 -4.6690 0.16999 42 -4.6576 0.12058 43 -4.6511 0.09566 44 -4.6350 0.04227 45 -4.6171 -0.00291 46 -4.6032 -0.02887 47 -4.5729 -0.06182 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6324 2.00000 2 -16.2728 2.00000 3 -16.2643 2.00000 4 -16.2180 2.00000 5 -12.5760 2.00000 6 -12.4417 2.00000 7 -11.7276 2.00000 8 -11.7239 2.00000 9 -11.6555 2.00000 10 -11.5962 2.00000 11 -7.2337 2.00000 12 -7.0703 2.00000 13 -5.3101 2.00135 14 -5.2487 2.00520 15 -5.1474 2.02863 16 -5.1299 2.03576 17 -5.0818 2.05749 18 -5.0462 2.06946 19 -5.0308 2.07091 20 -4.9655 2.02047 21 -4.9463 1.97889 22 -4.9310 1.93383 23 -4.9175 1.88505 24 -4.9005 1.81063 25 -4.8725 1.65667 26 -4.8694 1.63722 27 -4.8485 1.49528 28 -4.8359 1.40174 29 -4.8249 1.31562 30 -4.8081 1.17938 31 -4.8018 1.12652 32 -4.7898 1.02499 33 -4.7780 0.92581 34 -4.7610 0.78377 35 -4.7561 0.74335 36 -4.7457 0.65990 37 -4.7332 0.56401 38 -4.7262 0.51227 39 -4.7117 0.41128 40 -4.6993 0.33240 41 -4.6768 0.20722 42 -4.6672 0.16180 43 -4.6338 0.03874 44 -4.6282 0.02354 45 -4.6108 -0.01553 46 -4.5989 -0.03531 47 -4.5870 -0.05002 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6324 2.00000 2 -16.2728 2.00000 3 -16.2643 2.00000 4 -16.2180 2.00000 5 -12.5760 2.00000 6 -12.4417 2.00000 7 -11.7276 2.00000 8 -11.7239 2.00000 9 -11.6556 2.00000 10 -11.5962 2.00000 11 -7.2338 2.00000 12 -7.0702 2.00000 13 -5.2907 2.00212 14 -5.2167 2.00958 15 -5.1687 2.02120 16 -5.1635 2.02287 17 -5.0846 2.05626 18 -5.0518 2.06822 19 -5.0236 2.07038 20 -4.9818 2.04471 21 -4.9542 1.99788 22 -4.9369 1.95256 23 -4.9021 1.81823 24 -4.8891 1.75287 25 -4.8830 1.71911 26 -4.8677 1.62635 27 -4.8550 1.54182 28 -4.8372 1.41143 29 -4.8326 1.37673 30 -4.8106 1.19935 31 -4.7986 1.09996 32 -4.7913 1.03788 33 -4.7779 0.92452 34 -4.7646 0.81351 35 -4.7495 0.69034 36 -4.7311 0.54847 37 -4.7277 0.52324 38 -4.7250 0.50370 39 -4.7104 0.40271 40 -4.6864 0.25750 41 -4.6785 0.21596 42 -4.6650 0.15180 43 -4.6365 0.04688 44 -4.6316 0.03254 45 -4.6231 0.01079 46 -4.6191 0.00148 47 -4.5674 -0.06498 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6323 2.00000 2 -16.2728 2.00000 3 -16.2643 2.00000 4 -16.2180 2.00000 5 -12.5760 2.00000 6 -12.4417 2.00000 7 -11.7276 2.00000 8 -11.7239 2.00000 9 -11.6556 2.00000 10 -11.5962 2.00000 11 -7.2337 2.00000 12 -7.0702 2.00000 13 -5.2973 2.00183 14 -5.2463 2.00545 15 -5.1818 2.01732 16 -5.1371 2.03274 17 -5.0692 2.06264 18 -5.0465 2.06941 19 -5.0141 2.06822 20 -4.9910 2.05433 21 -4.9498 1.98765 22 -4.9302 1.93132 23 -4.9022 1.81859 24 -4.8826 1.71689 25 -4.8681 1.62888 26 -4.8603 1.57776 27 -4.8475 1.48811 28 -4.8280 1.34044 29 -4.8181 1.26109 30 -4.8101 1.19534 31 -4.8040 1.14447 32 -4.7853 0.98738 33 -4.7818 0.95764 34 -4.7692 0.85145 35 -4.7656 0.82192 36 -4.7411 0.62386 37 -4.7379 0.59917 38 -4.7205 0.47165 39 -4.7123 0.41511 40 -4.7082 0.38821 41 -4.6791 0.21912 42 -4.6600 0.13051 43 -4.6443 0.07177 44 -4.6355 0.04395 45 -4.6310 0.03091 46 -4.5890 -0.04794 47 -4.5725 -0.06209 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.002 0.001 -10.179 0.004 0.002 0.000 0.000 0.002 -7.342 -0.001 0.004 -10.181 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.179 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.181 -0.001 0.006 -13.469 -0.002 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.002 -13.463 total augmentation occupancy for first ion, spin component: 1 2.700 -0.323 -0.012 -0.010 0.017 0.001 0.001 -0.003 -0.323 0.041 0.009 0.007 -0.012 -0.000 -0.000 0.000 -0.012 0.009 1.014 0.025 0.014 -0.001 -0.001 -0.000 -0.010 0.007 0.025 1.002 -0.008 -0.001 -0.001 0.001 0.017 -0.012 0.014 -0.008 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.80455 -187.63584 -342.29901 -37.53623 -12.71418 2.08000 Hartree 327.55931 390.23300 261.09039 -26.65822 -11.98121 11.15905 E(xc) -193.35033 -193.25293 -193.38037 0.01803 -0.06801 -0.01941 Local -721.55618 -835.51689 -541.23903 68.03797 25.40195 -4.56422 n-local 173.40127 167.93936 163.94712 -1.66129 0.08347 -4.03799 augment -34.79335 -33.56876 -32.44567 0.35546 0.02575 1.05613 Kinetic 668.28923 668.32481 664.89851 -2.91347 0.54666 -5.32336 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.7853097 -18.0079519 -13.9587682 -0.3577456 1.2944285 0.3502009 in kB -11.7087339 -13.3573760 -10.3538990 -0.2653574 0.9601408 0.2597611 external PRESSURE = -11.8066697 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.118E+02 -.337E+00 -.428E+01 -.120E+02 0.520E+00 0.439E+01 0.162E+00 -.193E+00 -.100E+00 0.289E-02 0.281E-02 -.820E-02 0.981E+01 -.113E+01 -.376E+01 -.994E+01 0.118E+01 0.354E+01 0.131E+00 0.267E-01 0.320E+00 0.541E-02 -.271E-02 0.448E-03 -.286E+02 -.870E+01 -.875E+00 0.285E+02 0.904E+01 0.751E+00 0.576E-01 -.364E+00 0.129E+00 -.123E-01 -.184E-02 -.203E-03 0.173E+01 0.540E+01 0.308E+01 -.195E+01 -.527E+01 -.290E+01 0.231E+00 -.146E+00 -.217E+00 -.131E-03 0.147E-02 0.678E-02 0.573E+01 0.169E+02 -.715E+01 -.843E+01 -.186E+02 0.884E+01 0.266E+01 0.170E+01 -.170E+01 -.461E-02 0.583E-02 -.205E-02 -.689E+01 -.192E+01 -.463E+01 0.701E+01 0.192E+01 0.444E+01 -.717E-01 -.213E-01 0.234E+00 -.291E-02 0.192E-02 -.240E-02 -.676E+01 0.391E+01 0.233E+01 0.692E+01 -.423E+01 -.214E+01 -.182E+00 0.380E+00 -.263E+00 -.493E-02 -.193E-02 0.367E-02 0.662E+00 0.384E+01 0.439E+00 -.620E+00 -.378E+01 -.455E+00 -.255E-01 -.920E-01 0.348E-01 0.614E-03 -.172E-03 -.538E-02 0.306E+02 -.168E+02 0.370E+01 -.331E+02 0.186E+02 -.265E+01 0.257E+01 -.185E+01 -.103E+01 0.674E-02 -.131E-02 0.182E-02 0.246E+01 0.599E+01 0.324E+01 -.217E+01 -.569E+01 -.293E+01 -.284E+00 -.288E+00 -.333E+00 0.402E-02 -.211E-02 -.163E-02 -.768E+01 0.669E+01 0.675E+01 0.997E+01 -.869E+01 -.731E+01 -.226E+01 0.199E+01 0.539E+00 0.320E-02 -.289E-02 0.148E-02 -.301E+01 -.111E+01 0.160E+01 0.298E+01 0.112E+01 -.160E+01 -.194E-01 0.272E-01 -.201E-01 -.455E-03 0.737E-04 0.690E-03 -.189E+02 -.329E+01 0.602E+01 0.214E+02 0.443E+01 -.696E+01 -.255E+01 -.112E+01 0.916E+00 -.121E-02 0.149E-02 0.558E-03 0.132E+01 0.216E+00 -.141E+01 -.126E+01 -.302E+00 0.141E+01 -.211E-01 0.497E-02 -.217E-01 0.865E-03 0.387E-03 0.226E-02 -.160E+01 -.164E+01 0.158E+01 0.153E+01 0.173E+01 -.161E+01 0.632E-02 0.406E-01 0.580E-01 0.103E-02 -.100E-02 0.283E-02 -.454E+01 -.444E+01 0.975E+00 0.452E+01 0.437E+01 -.999E+00 -.236E-01 0.106E+00 -.264E-01 -.163E-02 -.197E-02 0.246E-03 -.221E+01 -.134E+01 -.301E+01 0.223E+01 0.136E+01 0.300E+01 0.175E-02 0.633E-02 0.367E-01 0.464E-04 -.184E-02 -.172E-02 0.182E+01 -.622E+00 -.199E+01 -.180E+01 0.584E+00 0.199E+01 -.201E-01 0.280E-01 -.531E-02 -.102E-02 -.458E-03 0.330E-03 0.578E+01 0.570E+00 0.127E+00 -.579E+01 -.614E+00 -.117E+00 -.166E-01 0.236E-01 -.233E-01 0.308E-02 -.481E-03 -.141E-02 0.254E+01 -.101E-01 -.201E+01 -.257E+01 -.119E-01 0.196E+01 -.162E-01 -.269E-01 0.657E-02 0.120E-02 -.278E-03 -.954E-03 -.116E+01 -.603E+00 0.446E+00 0.115E+01 0.667E+00 -.460E+00 -.419E-02 -.287E-01 0.276E-02 -.737E-03 -.114E-03 -.546E-03 0.150E+01 -.174E+00 0.111E+01 -.151E+01 0.143E+00 -.111E+01 0.914E-02 0.133E-02 -.703E-02 0.139E-02 -.101E-02 0.157E-03 0.128E+01 -.153E+01 -.282E+01 -.134E+01 0.149E+01 0.277E+01 0.297E-01 0.346E-01 0.155E-01 0.121E-02 0.190E-02 -.168E-03 0.259E+01 0.442E+00 -.219E+01 -.252E+01 -.416E+00 0.213E+01 -.256E-01 -.333E-01 0.622E-02 -.262E-03 -.829E-05 0.895E-03 0.456E+01 -.117E+00 0.950E+00 -.452E+01 0.429E-01 -.859E+00 0.923E-02 0.339E-01 -.429E-01 -.134E-03 0.736E-03 -.222E-02 -.143E+01 0.461E+00 -.932E+00 0.151E+01 -.531E+00 0.100E+01 0.971E-02 0.832E-01 0.161E-01 0.321E-03 -.206E-03 -.108E-02 -.164E+01 -.163E+01 -.253E+01 0.159E+01 0.166E+01 0.251E+01 -.228E-01 -.477E-01 0.320E-01 -.535E-03 -.381E-03 -.616E-03 0.443E+01 -.856E+00 0.331E+01 -.441E+01 0.902E+00 -.331E+01 0.228E-01 -.343E-01 0.290E-01 0.101E-02 0.960E-03 0.807E-03 -.454E+01 0.162E+01 0.334E+01 0.455E+01 -.162E+01 -.330E+01 -.371E-01 -.421E-01 0.867E-02 0.318E-03 -.337E-03 0.197E-02 ----------------------------------------------------------------------------------------------- -.334E+00 -.226E+00 0.141E+01 -.711E-14 0.666E-15 -.888E-15 0.328E+00 0.204E+00 -.141E+01 0.245E-02 -.348E-02 -.364E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.42125 12.42633 6.09866 0.006979 -0.006457 0.003935 14.48801 7.07051 9.72699 0.008631 0.073499 0.091976 6.76837 5.36161 5.11631 -0.015555 -0.025667 0.004731 1.95308 3.39598 11.62663 0.011166 -0.007118 -0.028255 4.41448 1.07753 5.33365 -0.045069 -0.025115 -0.014738 7.55084 2.81683 10.51511 0.047776 -0.018930 0.037812 4.85087 -0.92860 11.93886 -0.027028 0.058710 -0.071544 10.06081 0.18025 6.70732 0.017263 -0.030515 0.013373 0.00446 8.51247 3.76321 0.032950 -0.044458 0.019941 2.87145 5.42651 4.27500 0.009106 0.009696 -0.027168 1.13828 7.51761 3.47016 0.041125 -0.013338 -0.025227 8.10175 7.84090 1.73953 -0.053841 0.044737 -0.019182 5.76024 1.65544 4.85620 -0.021579 0.023475 -0.025115 11.85231 12.43963 11.52571 0.041615 -0.079910 -0.013767 1.81431 8.28979 0.27747 -0.061359 0.134469 0.026217 4.63321 8.70315 4.05545 -0.044316 0.029245 -0.050268 3.67200 7.41334 8.29128 0.019310 0.023819 0.021205 10.48912 8.96801 10.58485 -0.001303 -0.009694 -0.005089 14.27742 4.34759 5.36668 -0.021110 -0.019399 -0.014336 13.18582 2.77941 8.70235 -0.048599 -0.048267 -0.034965 10.58921 5.01400 6.11419 -0.009197 0.035997 -0.011605 11.87429 3.27749 2.34754 -0.000786 -0.029394 -0.014520 -0.08585 11.00247 9.85576 -0.032456 -0.001831 -0.035870 11.28976 5.20450 10.89219 0.044961 -0.006836 -0.051854 12.25154 8.22434 6.91499 0.056377 -0.038955 0.046617 6.79322 9.73022 8.15857 0.090246 0.014137 0.087007 7.85190 6.71527 8.94132 -0.070384 -0.018300 0.004907 12.59324 -0.79271 3.02719 0.048512 0.013305 0.033993 8.01399 1.81899 3.05380 -0.023435 -0.036904 0.051788 ----------------------------------------------------------------------------------- total drift: -0.003978 -0.025945 -0.003122 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0507915338 eV energy without entropy= -20.4693500257 energy(sigma->0) = -20.85697770 d Force =-0.3701578E-02[-0.190E-02,-0.551E-02] d Energy =-0.3709770E-02 0.819E-05 d Force = 0.6081242E-01[ 0.470E-01, 0.747E-01] d Ewald = 0.6080207E-01 0.104E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.666E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 154.6743 eigenvalue spectrum of G is768.4630490.0823490.0823139.8689 87.5369 87.5369 73.9241 37.8753 8.7399 8.7399 26.9658 26.9658 23.0322 23.0322 27.2695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2298256E-01 (-0.8629445E+00) number of electron 64.0000024 magnetization augmentation part -0.5515747 magnetization free energy = -0.210278106885E+02 energy without entropy= -0.204436458374E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4047508E+00 (-0.1168993E+00) number of electron 64.0000026 magnetization augmentation part -0.4915038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0212 0.0212 free energy = -0.214325614937E+02 energy without entropy= -0.210633470754E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.4282980E+00 (-0.6778270E-01) number of electron 64.0000023 magnetization augmentation part -0.5418530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0985 0.1763 0.0206 free energy = -0.210042634593E+02 energy without entropy= -0.204243548961E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.6784853E-01 (-0.1145970E-01) number of electron 64.0000026 magnetization augmentation part -0.5921936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1038 0.2697 0.0218 0.0199 free energy = -0.210721119928E+02 energy without entropy= -0.205056989811E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 5) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3123704E-01 (-0.1045543E-01) number of electron 64.0000023 magnetization augmentation part -0.5941619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1331 0.4119 0.0815 0.0203 0.0185 free energy = -0.210408749516E+02 energy without entropy= -0.204434205863E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 6) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2268150E-01 (-0.8484981E-02) number of electron 64.0000027 magnetization augmentation part -0.3762109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1519 0.5739 0.1192 0.0277 0.0206 0.0182 free energy = -0.210635564508E+02 energy without entropy= -0.205394834315E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 7) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) : 0.2205404E-01 (-0.5891499E-02) number of electron 64.0000021 magnetization augmentation part -0.5608614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1408 0.6058 0.1288 0.0468 0.0183 0.0203 0.0249 free energy = -0.210415024143E+02 energy without entropy= -0.204558513022E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 8) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.5439691E-02 (-0.4187591E-02) number of electron 64.0000025 magnetization augmentation part -0.5624819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1381 0.6390 0.1523 0.0893 0.0284 0.0179 0.0202 0.0196 free energy = -0.210469421051E+02 energy without entropy= -0.204757881927E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 9) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) : 0.7016975E-02 (-0.1884931E-02) number of electron 64.0000024 magnetization augmentation part -0.5430403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1460 0.5857 0.2895 0.1310 0.0760 0.0277 0.0206 0.0181 0.0191 free energy = -0.210399251303E+02 energy without entropy= -0.204560263401E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1685064E-02 (-0.5751703E-03) number of electron 64.0000024 magnetization augmentation part -0.5446857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1877 0.6274 0.6274 0.1601 0.1159 0.0730 0.0278 0.0205 0.0180 0.0192 free energy = -0.210416101944E+02 energy without entropy= -0.204582078470E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 11) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4722728E-04 (-0.3112840E-03) number of electron 64.0000024 magnetization augmentation part -0.5456474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2272 0.8308 0.8308 0.2057 0.1350 0.1112 0.0730 0.0278 0.0205 0.0180 0.0192 free energy = -0.210416574216E+02 energy without entropy= -0.204603231955E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1195580E-03 (-0.2295690E-03) number of electron 64.0000024 magnetization augmentation part -0.5522060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2874 1.1585 1.1585 0.3236 0.1538 0.1209 0.0881 0.0727 0.0278 0.0205 0.0180 0.0192 free energy = -0.210415378636E+02 energy without entropy= -0.204566449033E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6444347E-04 (-0.1490744E-03) number of electron 64.0000024 magnetization augmentation part -0.5504598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3100 1.5459 1.1296 0.3765 0.1666 0.1478 0.1123 0.0832 0.0727 0.0278 0.0205 0.0180 0.0192 free energy = -0.210414734201E+02 energy without entropy= -0.204576789402E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1618432E-04 (-0.7067855E-04) number of electron 64.0000024 magnetization augmentation part -0.5525259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3168 1.8809 1.0136 0.4047 0.2147 0.1568 0.1162 0.0953 0.0781 0.0726 0.0278 0.0205 0.0180 0.0192 free energy = -0.210414896044E+02 energy without entropy= -0.204559200033E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 15) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.6396964E-04 (-0.3965986E-04) number of electron 64.0000024 magnetization augmentation part -0.5514224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3159 1.9729 0.9853 0.3479 0.3479 0.1757 0.1473 0.1206 0.0278 0.0205 0.0180 0.0192 0.0900 0.0726 0.0765 free energy = -0.210414256348E+02 energy without entropy= -0.204571624500E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 16) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.3091747E-04 (-0.2368031E-04) number of electron 64.0000024 magnetization augmentation part -0.5511008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3325 2.0846 0.9280 0.5366 0.5366 0.2038 0.1538 0.1222 0.0278 0.0205 0.0180 0.0192 0.1016 0.0873 0.0725 0.0750 free energy = -0.210414565523E+02 energy without entropy= -0.204573432766E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 17) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.3279321E-05 (-0.1918757E-04) number of electron 64.0000024 magnetization augmentation part -0.5512197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3440 2.1847 0.8491 0.8491 0.5422 0.2262 0.1594 0.1594 0.1183 0.0278 0.0180 0.0205 0.0192 0.0976 0.0841 0.0724 0.0753 free energy = -0.210414532730E+02 energy without entropy= -0.204570433528E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 18) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) : 0.1623293E-04 (-0.9523839E-05) number of electron 64.0000024 magnetization augmentation part -0.5509054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3431 2.2253 0.8913 0.8913 0.5398 0.2664 0.1907 0.1623 0.1351 0.1212 0.0278 0.0180 0.0192 0.0205 0.0941 0.0830 0.0724 0.0752 free energy = -0.210414370400E+02 energy without entropy= -0.204573222213E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.1027369E-05 (-0.2471978E-05) number of electron 64.0000024 magnetization augmentation part -0.5509054 magnetization free energy = -0.210414360127E+02 energy without entropy= -0.204571593356E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8005 2 -74.0104 3 -73.9882 4 -96.2098 5 -95.6677 6 -96.0987 7 -96.1028 8 -96.3252 9 -95.7240 10 -78.8814 11 -40.8393 12 -40.5282 13 -41.0713 14 -40.5988 15 -40.2498 16 -40.4846 17 -40.6084 18 -40.7077 19 -40.7340 20 -40.5993 21 -40.6850 22 -40.6213 23 -40.6380 24 -40.6698 25 -40.5091 26 -40.2960 27 -40.6494 28 -40.3664 29 -40.1373 E-fermi : -4.7869 XC(G=0): -3.4226 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6335 2.00000 2 -16.2726 2.00000 3 -16.2651 2.00000 4 -16.2174 2.00000 5 -12.5765 2.00000 6 -12.4338 2.00000 7 -11.7273 2.00000 8 -11.7237 2.00000 9 -11.6549 2.00000 10 -11.5968 2.00000 11 -7.2324 2.00000 12 -7.0649 2.00000 13 -5.2957 2.00190 14 -5.2302 2.00746 15 -5.1907 2.01502 16 -5.0911 2.05341 17 -5.0685 2.06295 18 -5.0444 2.06980 19 -5.0311 2.07091 20 -5.0147 2.06837 21 -4.9456 1.97675 22 -4.9385 1.95725 23 -4.9228 1.90518 24 -4.8883 1.74795 25 -4.8806 1.70483 26 -4.8667 1.61955 27 -4.8599 1.57505 28 -4.8522 1.52133 29 -4.8195 1.27214 30 -4.8131 1.21999 31 -4.8059 1.16018 32 -4.7978 1.09204 33 -4.7839 0.97454 34 -4.7640 0.80795 35 -4.7607 0.78049 36 -4.7495 0.69017 37 -4.7239 0.49565 38 -4.7103 0.40202 39 -4.6973 0.31950 40 -4.6921 0.28903 41 -4.6701 0.17464 42 -4.6585 0.12438 43 -4.6522 0.09958 44 -4.6355 0.04376 45 -4.6170 -0.00326 46 -4.6040 -0.02762 47 -4.5732 -0.06170 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6334 2.00000 2 -16.2725 2.00000 3 -16.2651 2.00000 4 -16.2174 2.00000 5 -12.5765 2.00000 6 -12.4337 2.00000 7 -11.7272 2.00000 8 -11.7236 2.00000 9 -11.6549 2.00000 10 -11.5968 2.00000 11 -7.2323 2.00000 12 -7.0648 2.00000 13 -5.3109 2.00133 14 -5.2472 2.00536 15 -5.1434 2.03020 16 -5.1277 2.03672 17 -5.0819 2.05748 18 -5.0487 2.06896 19 -5.0331 2.07090 20 -4.9640 2.01766 21 -4.9462 1.97851 22 -4.9303 1.93152 23 -4.9186 1.88928 24 -4.9003 1.80940 25 -4.8723 1.65499 26 -4.8695 1.63779 27 -4.8491 1.49983 28 -4.8348 1.39316 29 -4.8249 1.31590 30 -4.8081 1.17825 31 -4.8006 1.11617 32 -4.7892 1.02006 33 -4.7779 0.92464 34 -4.7612 0.78445 35 -4.7557 0.74018 36 -4.7447 0.65184 37 -4.7343 0.57145 38 -4.7271 0.51829 39 -4.7118 0.41196 40 -4.6995 0.33334 41 -4.6772 0.20916 42 -4.6671 0.16109 43 -4.6344 0.04045 44 -4.6297 0.02742 45 -4.6132 -0.01106 46 -4.5991 -0.03511 47 -4.5888 -0.04817 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6334 2.00000 2 -16.2725 2.00000 3 -16.2651 2.00000 4 -16.2174 2.00000 5 -12.5765 2.00000 6 -12.4338 2.00000 7 -11.7273 2.00000 8 -11.7236 2.00000 9 -11.6550 2.00000 10 -11.5968 2.00000 11 -7.2324 2.00000 12 -7.0648 2.00000 13 -5.2898 2.00217 14 -5.2159 2.00973 15 -5.1711 2.02047 16 -5.1598 2.02416 17 -5.0841 2.05655 18 -5.0514 2.06834 19 -5.0237 2.07038 20 -4.9821 2.04499 21 -4.9543 1.99799 22 -4.9379 1.95527 23 -4.9013 1.81430 24 -4.8886 1.74982 25 -4.8827 1.71664 26 -4.8674 1.62395 27 -4.8550 1.54131 28 -4.8370 1.40970 29 -4.8319 1.37044 30 -4.8109 1.20178 31 -4.7989 1.10139 32 -4.7908 1.03314 33 -4.7786 0.93003 34 -4.7651 0.81667 35 -4.7485 0.68189 36 -4.7310 0.54737 37 -4.7288 0.53061 38 -4.7256 0.50777 39 -4.7110 0.40614 40 -4.6863 0.25659 41 -4.6789 0.21752 42 -4.6655 0.15392 43 -4.6376 0.05007 44 -4.6328 0.03591 45 -4.6230 0.01039 46 -4.6189 0.00087 47 -4.5672 -0.06509 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6333 2.00000 2 -16.2725 2.00000 3 -16.2651 2.00000 4 -16.2174 2.00000 5 -12.5764 2.00000 6 -12.4337 2.00000 7 -11.7272 2.00000 8 -11.7236 2.00000 9 -11.6550 2.00000 10 -11.5968 2.00000 11 -7.2324 2.00000 12 -7.0648 2.00000 13 -5.2981 2.00179 14 -5.2427 2.00586 15 -5.1833 2.01694 16 -5.1332 2.03437 17 -5.0715 2.06179 18 -5.0452 2.06966 19 -5.0173 2.06913 20 -4.9910 2.05432 21 -4.9484 1.98391 22 -4.9293 1.92815 23 -4.9022 1.81861 24 -4.8827 1.71707 25 -4.8678 1.62645 26 -4.8579 1.56089 27 -4.8481 1.49243 28 -4.8268 1.33045 29 -4.8188 1.26608 30 -4.8092 1.18755 31 -4.8042 1.14600 32 -4.7845 0.97971 33 -4.7823 0.96107 34 -4.7697 0.85519 35 -4.7662 0.82600 36 -4.7417 0.62864 37 -4.7385 0.60385 38 -4.7214 0.47736 39 -4.7130 0.41988 40 -4.7076 0.38410 41 -4.6797 0.22181 42 -4.6608 0.13386 43 -4.6440 0.07054 44 -4.6358 0.04450 45 -4.6310 0.03086 46 -4.5915 -0.04510 47 -4.5735 -0.06151 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.002 0.002 -10.178 0.004 0.002 0.000 0.000 0.002 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.002 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.466 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463 total augmentation occupancy for first ion, spin component: 1 2.701 -0.324 -0.012 -0.011 0.017 0.001 0.001 -0.003 -0.324 0.041 0.010 0.008 -0.012 -0.000 -0.000 0.000 -0.012 0.010 1.013 0.025 0.015 -0.001 -0.001 -0.000 -0.011 0.008 0.025 1.001 -0.008 -0.001 -0.001 0.001 0.017 -0.012 0.015 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.31624 -187.31156 -342.75416 -37.72949 -12.78915 2.66746 Hartree 327.99326 390.62350 261.07468 -26.82005 -11.78949 11.49043 E(xc) -193.35219 -193.25441 -193.37966 0.01551 -0.06773 -0.01869 Local -722.39475 -836.20167 -540.79657 68.50400 25.46048 -5.66899 n-local 173.38447 167.90670 163.93365 -1.70222 -0.01081 -3.93596 augment -34.78346 -33.55544 -32.43901 0.36686 0.04948 1.03038 Kinetic 668.34184 668.43166 665.00186 -2.93811 0.47247 -5.24642 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.6577748 -17.8919216 -13.8899262 -0.3034933 1.3252509 0.3182037 in kB -11.6141351 -13.2713107 -10.3028356 -0.2251158 0.9830032 0.2360272 external PRESSURE = -11.7294271 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.119E+02 -.228E+00 -.439E+01 -.121E+02 0.416E+00 0.452E+01 0.168E+00 -.193E+00 -.135E+00 -.734E-02 -.156E-02 0.188E-02 0.991E+01 -.145E+01 -.380E+01 -.100E+02 0.153E+01 0.358E+01 0.145E+00 -.149E-01 0.322E+00 -.900E-02 -.558E-03 -.521E-02 -.288E+02 -.858E+01 -.843E+00 0.287E+02 0.891E+01 0.718E+00 0.345E-01 -.340E+00 0.124E+00 0.103E-01 -.327E-02 0.463E-02 0.160E+01 0.550E+01 0.293E+01 -.181E+01 -.536E+01 -.272E+01 0.214E+00 -.138E+00 -.240E+00 -.585E-03 -.549E-02 -.336E-02 0.554E+01 0.168E+02 -.716E+01 -.824E+01 -.186E+02 0.887E+01 0.266E+01 0.171E+01 -.171E+01 -.663E-02 -.599E-02 0.271E-02 -.686E+01 -.180E+01 -.467E+01 0.696E+01 0.179E+01 0.448E+01 -.434E-01 0.181E-01 0.223E+00 0.619E-02 -.233E-02 -.226E-02 -.681E+01 0.395E+01 0.242E+01 0.696E+01 -.429E+01 -.223E+01 -.177E+00 0.399E+00 -.257E+00 0.245E-02 0.431E-02 -.264E-03 0.707E+00 0.390E+01 0.302E+00 -.664E+00 -.388E+01 -.294E+00 -.363E-01 -.371E-01 -.189E-01 0.733E-02 0.509E-02 0.508E-02 0.305E+02 -.167E+02 0.408E+01 -.331E+02 0.185E+02 -.310E+01 0.258E+01 -.185E+01 -.973E+00 -.432E-02 0.803E-02 0.252E-02 0.255E+01 0.603E+01 0.336E+01 -.226E+01 -.573E+01 -.305E+01 -.264E+00 -.285E+00 -.329E+00 -.146E-01 -.271E-02 0.149E-02 -.771E+01 0.670E+01 0.648E+01 0.100E+02 -.871E+01 -.699E+01 -.226E+01 0.199E+01 0.499E+00 -.332E-02 0.335E-02 -.978E-04 -.301E+01 -.114E+01 0.164E+01 0.297E+01 0.115E+01 -.163E+01 -.191E-01 0.265E-01 -.196E-01 0.590E-03 0.679E-03 -.866E-03 -.189E+02 -.335E+01 0.603E+01 0.214E+02 0.450E+01 -.698E+01 -.255E+01 -.112E+01 0.915E+00 0.127E-02 -.169E-02 -.293E-03 0.135E+01 0.267E+00 -.126E+01 -.128E+01 -.348E+00 0.129E+01 -.197E-01 0.580E-02 -.184E-01 -.852E-03 0.351E-03 -.343E-02 -.162E+01 -.167E+01 0.165E+01 0.154E+01 0.176E+01 -.168E+01 0.412E-02 0.398E-01 0.594E-01 0.707E-04 0.218E-02 0.594E-03 -.452E+01 -.450E+01 0.101E+01 0.451E+01 0.441E+01 -.104E+01 -.227E-01 0.105E+00 -.261E-01 -.980E-03 0.322E-02 -.701E-03 -.222E+01 -.141E+01 -.308E+01 0.223E+01 0.142E+01 0.306E+01 0.175E-02 0.551E-02 0.371E-01 0.191E-03 0.150E-02 0.679E-03 0.179E+01 -.701E+00 -.195E+01 -.178E+01 0.646E+00 0.195E+01 -.206E-01 0.261E-01 -.502E-02 0.634E-03 0.207E-02 -.105E-02 0.577E+01 0.519E+00 0.173E+00 -.578E+01 -.569E+00 -.159E+00 -.167E-01 0.212E-01 -.222E-01 -.199E-02 -.205E-02 0.139E-02 0.259E+01 0.102E+00 -.202E+01 -.262E+01 -.115E+00 0.197E+01 -.149E-01 -.269E-01 0.620E-02 -.210E-02 -.299E-02 -.143E-02 -.112E+01 -.628E+00 0.450E+00 0.112E+01 0.689E+00 -.466E+00 -.455E-02 -.300E-01 0.319E-02 0.169E-02 -.116E-02 0.165E-02 0.153E+01 -.205E+00 0.112E+01 -.154E+01 0.169E+00 -.113E+01 0.925E-02 0.890E-03 -.698E-02 -.553E-03 -.375E-03 0.578E-03 0.131E+01 -.148E+01 -.276E+01 -.137E+01 0.145E+01 0.271E+01 0.301E-01 0.356E-01 0.162E-01 -.181E-02 0.203E-02 -.263E-02 0.256E+01 0.410E+00 -.220E+01 -.250E+01 -.379E+00 0.214E+01 -.277E-01 -.335E-01 0.585E-02 -.121E-02 -.248E-02 -.184E-02 0.463E+01 -.166E+00 0.871E+00 -.458E+01 0.866E-01 -.789E+00 0.120E-01 0.327E-01 -.446E-01 -.104E-02 0.992E-03 -.431E-03 -.146E+01 0.409E+00 -.976E+00 0.154E+01 -.486E+00 0.105E+01 0.973E-02 0.825E-01 0.157E-01 0.104E-02 0.158E-02 0.638E-03 -.166E+01 -.166E+01 -.254E+01 0.161E+01 0.169E+01 0.251E+01 -.227E-01 -.477E-01 0.321E-01 0.149E-02 -.159E-02 0.749E-03 0.447E+01 -.841E+00 0.332E+01 -.444E+01 0.893E+00 -.332E+01 0.226E-01 -.337E-01 0.283E-01 0.788E-03 -.885E-04 0.165E-02 -.445E+01 0.158E+01 0.333E+01 0.447E+01 -.158E+01 -.328E+01 -.359E-01 -.424E-01 0.103E-01 0.161E-03 -.678E-03 -.114E-02 ----------------------------------------------------------------------------------------------- -.331E+00 -.315E+00 0.151E+01 0.178E-14 -.977E-14 0.488E-14 0.356E+00 0.296E+00 -.151E+01 -.222E-01 0.374E-03 0.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.42053 12.42456 6.07768 0.010989 -0.005851 -0.008901 14.49159 7.04246 9.71714 0.010474 0.058751 0.094152 6.75569 5.37682 5.11935 -0.027152 -0.016209 0.003096 1.94884 3.40143 11.61574 0.003252 -0.003185 -0.030517 4.40760 1.07384 5.33718 -0.047268 -0.030463 -0.005189 7.55868 2.83791 10.50976 0.057903 -0.001765 0.032206 4.84830 -0.90985 11.94691 -0.026223 0.067165 -0.070345 10.06419 0.19283 6.69402 0.013897 -0.011162 -0.006030 -0.00377 8.51996 3.75451 0.027243 -0.040306 0.009184 2.86645 5.43038 4.28350 0.016407 0.010424 -0.026150 1.13383 7.52231 3.48334 0.039685 -0.013228 -0.014740 8.10399 7.83472 1.74613 -0.052905 0.041667 -0.016731 5.75240 1.65321 4.85999 -0.020047 0.026321 -0.029548 11.85684 12.45659 11.56120 0.046939 -0.073842 0.009505 1.80838 8.27703 0.28568 -0.071040 0.130095 0.034972 4.63994 8.69815 4.06282 -0.040603 0.023199 -0.047494 3.67448 7.39672 8.29329 0.017617 0.020850 0.019706 10.48713 8.95554 10.58245 -0.007140 -0.026300 -0.003021 14.27423 4.33368 5.37091 -0.022296 -0.030216 -0.006752 13.19822 2.79457 8.68818 -0.040205 -0.042240 -0.043994 10.58417 5.00124 6.12002 -0.007873 0.030008 -0.010421 11.87922 3.27174 2.35210 -0.001192 -0.034773 -0.016493 -0.08248 11.00056 9.86585 -0.029566 0.003766 -0.028723 11.27533 5.21135 10.89783 0.033215 -0.004111 -0.052979 12.27428 8.21358 6.88684 0.067117 -0.045370 0.036666 6.78687 9.73281 8.15324 0.090110 0.007436 0.085941 7.85114 6.72624 8.93780 -0.071186 -0.016380 0.005669 12.59430 -0.79412 3.01937 0.046493 0.018993 0.025376 8.02901 1.81263 3.05412 -0.016646 -0.043277 0.061556 ----------------------------------------------------------------------------------- total drift: 0.002516 -0.018719 0.001861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -21.0414360127 eV energy without entropy= -20.4571593356 energy(sigma->0) = -20.84667712 d Force =-0.9310495E-02[-0.648E-02,-0.121E-01] d Energy =-0.9355521E-02 0.450E-04 d Force =-0.3574330E+00[-0.379E+00,-0.336E+00] d Ewald =-0.3574208E+00-0.122E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.652E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 140.2264 eigenvalue spectrum of G is769.7401540.4199261.3018134.1355 78.0345 78.0345 65.8812 8.6847 8.6847 24.2957 24.2957 15.5018 31.0163 31.0163 32.3539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8352474E-01 (-0.1474050E+01) number of electron 64.0000035 magnetization augmentation part -0.5526983 magnetization free energy = -0.209579123005E+02 energy without entropy= -0.203701370296E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.8114244E-01 (-0.4364368E-01) number of electron 64.0000039 magnetization augmentation part -0.4096533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0533 0.0533 free energy = -0.210390547414E+02 energy without entropy= -0.204929683464E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2589643E-01 (-0.1919071E-01) number of electron 64.0000035 magnetization augmentation part -0.6287557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0879 0.1524 0.0234 free energy = -0.210131583137E+02 energy without entropy= -0.204403904125E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 4) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) : 0.8563105E-02 (-0.1560951E-01) number of electron 64.0000030 magnetization augmentation part -0.7078530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0912 0.2253 0.0293 0.0191 free energy = -0.210045952082E+02 energy without entropy= -0.203752946322E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1715669E-01 (-0.1162653E-01) number of electron 64.0000038 magnetization augmentation part -0.4863445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1336 0.4102 0.0795 0.0273 0.0175 free energy = -0.209874385217E+02 energy without entropy= -0.204252117719E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2026908E-01 (-0.9165547E-02) number of electron 64.0000035 magnetization augmentation part -0.5318002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1313 0.4974 0.0912 0.0290 0.0172 0.0216 free energy = -0.210077075989E+02 energy without entropy= -0.204362662157E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 7) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) : 0.2130819E-01 (-0.8713144E-02) number of electron 64.0000034 magnetization augmentation part -0.5762473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1496 0.6096 0.1459 0.0781 0.0276 0.0169 0.0193 free energy = -0.209863994087E+02 energy without entropy= -0.203944641541E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 8) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.2622236E-02 (-0.4025260E-02) number of electron 64.0000036 magnetization augmentation part -0.5517945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1338 0.6148 0.1541 0.0797 0.0278 0.0170 0.0190 0.0243 free energy = -0.209890216445E+02 energy without entropy= -0.204024207201E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 9) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.3795359E-02 (-0.2217987E-02) number of electron 64.0000035 magnetization augmentation part -0.5491566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1462 0.5333 0.3505 0.1275 0.0770 0.0276 0.0194 0.0168 0.0174 free energy = -0.209852262859E+02 energy without entropy= -0.204012040630E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6465591E-03 (-0.1110274E-02) number of electron 64.0000036 magnetization augmentation part -0.5453955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1902 0.6568 0.6568 0.1421 0.0996 0.0752 0.0276 0.0194 0.0173 0.0168 free energy = -0.209858728450E+02 energy without entropy= -0.204005073554E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1366289E-03 (-0.6825979E-03) number of electron 64.0000035 magnetization augmentation part -0.5475850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2637 1.0396 1.0396 0.1843 0.1337 0.0851 0.0737 0.0276 0.0194 0.0173 0.0168 free energy = -0.209860094739E+02 energy without entropy= -0.203974694159E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1844617E-03 (-0.4742293E-03) number of electron 64.0000036 magnetization augmentation part -0.5489044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3142 1.6834 1.0417 0.2263 0.1521 0.1170 0.0815 0.0736 0.0276 0.0194 0.0168 0.0173 free energy = -0.209858250122E+02 energy without entropy= -0.203986174541E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 13) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.3780000E-03 (-0.2749898E-03) number of electron 64.0000035 magnetization augmentation part -0.5495989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3301 2.0217 0.9819 0.2696 0.1983 0.1410 0.1135 0.0808 0.0732 0.0276 0.0194 0.0168 0.0173 free energy = -0.209854470122E+02 energy without entropy= -0.203989131442E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1467069E-03 (-0.1637603E-03) number of electron 64.0000035 magnetization augmentation part -0.5534864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3321 2.1715 0.9520 0.3764 0.2261 0.1466 0.1177 0.0929 0.0801 0.0734 0.0276 0.0194 0.0168 0.0173 free energy = -0.209855937191E+02 energy without entropy= -0.203957045347E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9194771E-04 (-0.1347240E-03) number of electron 64.0000035 magnetization augmentation part -0.5514237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3252 2.2158 0.9401 0.4323 0.2401 0.1482 0.1482 0.1127 0.0831 0.0784 0.0731 0.0276 0.0194 0.0168 0.0173 free energy = -0.209855017714E+02 energy without entropy= -0.203987190112E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1222110E-04 (-0.6511458E-04) number of electron 64.0000035 magnetization augmentation part -0.5541854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3283 2.2510 0.9088 0.4891 0.3752 0.2060 0.1537 0.1226 0.1053 0.0826 0.0732 0.0765 0.0276 0.0194 0.0168 0.0173 free energy = -0.209854895503E+02 energy without entropy= -0.203970056992E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1695040E-04 (-0.3987793E-04) number of electron 64.0000035 magnetization augmentation part -0.5508478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3465 2.2955 0.8745 0.8745 0.4477 0.2166 0.1613 0.1428 0.1183 0.1004 0.0823 0.0731 0.0764 0.0276 0.0194 0.0168 0.0173 free energy = -0.209855065007E+02 energy without entropy= -0.203981987315E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 18) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.5129035E-04 (-0.1965337E-04) number of electron 64.0000035 magnetization augmentation part -0.5505219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3579 2.3378 1.0126 1.0126 0.4546 0.2373 0.2203 0.1497 0.1362 0.0276 0.0194 0.0168 0.0173 0.1141 0.0959 0.0826 0.0732 0.0762 free energy = -0.209854552103E+02 energy without entropy= -0.203982482908E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1100136E-04 (-0.9711673E-05) number of electron 64.0000035 magnetization augmentation part -0.5508346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3725 2.3970 1.1400 1.1400 0.4522 0.4063 0.2215 0.1523 0.1523 0.0276 0.0194 0.0173 0.0168 0.1249 0.1095 0.0970 0.0823 0.0731 0.0762 free energy = -0.209854662117E+02 energy without entropy= -0.203980916707E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 20) --------------------------------------- eigenvalue-minimisations : 314 total energy-change (2. order) : 0.1863159E-06 (-0.2923095E-05) number of electron 64.0000035 magnetization augmentation part -0.5508346 magnetization free energy = -0.209854660254E+02 energy without entropy= -0.203980120620E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7999 2 -74.0073 3 -73.9880 4 -96.2108 5 -95.6635 6 -96.0944 7 -96.1020 8 -96.3212 9 -95.7354 10 -78.8805 11 -40.8481 12 -40.5296 13 -41.0620 14 -40.5977 15 -40.2489 16 -40.4930 17 -40.6165 18 -40.7048 19 -40.7323 20 -40.6029 21 -40.6857 22 -40.6223 23 -40.6293 24 -40.6706 25 -40.5073 26 -40.3022 27 -40.6471 28 -40.3615 29 -40.1410 E-fermi : -4.7864 XC(G=0): -3.4239 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6323 2.00000 2 -16.2716 2.00000 3 -16.2647 2.00000 4 -16.2169 2.00000 5 -12.5689 2.00000 6 -12.4433 2.00000 7 -11.7271 2.00000 8 -11.7231 2.00000 9 -11.6538 2.00000 10 -11.5964 2.00000 11 -7.2285 2.00000 12 -7.0739 2.00000 13 -5.2939 2.00195 14 -5.2270 2.00786 15 -5.1822 2.01711 16 -5.0903 2.05356 17 -5.0652 2.06398 18 -5.0405 2.07031 19 -5.0304 2.07091 20 -5.0145 2.06848 21 -4.9440 1.97390 22 -4.9363 1.95210 23 -4.9220 1.90400 24 -4.8885 1.75152 25 -4.8792 1.69931 26 -4.8659 1.61732 27 -4.8602 1.57996 28 -4.8526 1.52802 29 -4.8204 1.28328 30 -4.8139 1.23039 31 -4.8046 1.15372 32 -4.7971 1.09030 33 -4.7844 0.98349 34 -4.7634 0.80648 35 -4.7607 0.78451 36 -4.7486 0.68617 37 -4.7235 0.49573 38 -4.7106 0.40651 39 -4.6977 0.32495 40 -4.6910 0.28590 41 -4.6708 0.18022 42 -4.6568 0.11942 43 -4.6524 0.10199 44 -4.6350 0.04364 45 -4.6166 -0.00308 46 -4.6049 -0.02539 47 -4.5704 -0.06313 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6322 2.00000 2 -16.2716 2.00000 3 -16.2647 2.00000 4 -16.2169 2.00000 5 -12.5689 2.00000 6 -12.4432 2.00000 7 -11.7271 2.00000 8 -11.7230 2.00000 9 -11.6538 2.00000 10 -11.5965 2.00000 11 -7.2284 2.00000 12 -7.0738 2.00000 13 -5.3064 2.00146 14 -5.2429 2.00579 15 -5.1429 2.03021 16 -5.1232 2.03852 17 -5.0789 2.05855 18 -5.0486 2.06888 19 -5.0338 2.07087 20 -4.9625 2.01575 21 -4.9453 1.97739 22 -4.9289 1.92828 23 -4.9163 1.88188 24 -4.8983 1.80227 25 -4.8709 1.64929 26 -4.8687 1.63531 27 -4.8486 1.49940 28 -4.8324 1.37825 29 -4.8247 1.31780 30 -4.8080 1.18188 31 -4.8002 1.11615 32 -4.7883 1.01587 33 -4.7789 0.93663 34 -4.7624 0.79879 35 -4.7550 0.73826 36 -4.7445 0.65427 37 -4.7322 0.55929 38 -4.7264 0.51684 39 -4.7107 0.40776 40 -4.6984 0.32911 41 -4.6775 0.21312 42 -4.6666 0.16078 43 -4.6366 0.04846 44 -4.6286 0.02562 45 -4.6132 -0.01017 46 -4.5979 -0.03611 47 -4.5910 -0.04519 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6322 2.00000 2 -16.2716 2.00000 3 -16.2647 2.00000 4 -16.2169 2.00000 5 -12.5689 2.00000 6 -12.4432 2.00000 7 -11.7271 2.00000 8 -11.7230 2.00000 9 -11.6538 2.00000 10 -11.5964 2.00000 11 -7.2285 2.00000 12 -7.0738 2.00000 13 -5.2865 2.00231 14 -5.2119 2.01037 15 -5.1699 2.02068 16 -5.1542 2.02594 17 -5.0844 2.05618 18 -5.0481 2.06899 19 -5.0196 2.06976 20 -4.9812 2.04439 21 -4.9518 1.99337 22 -4.9373 1.95485 23 -4.8995 1.80787 24 -4.8890 1.75453 25 -4.8807 1.70798 26 -4.8669 1.62392 27 -4.8532 1.53165 28 -4.8372 1.41466 29 -4.8322 1.37676 30 -4.8113 1.20896 31 -4.7988 1.10494 32 -4.7917 1.04485 33 -4.7787 0.93482 34 -4.7644 0.81552 35 -4.7481 0.68268 36 -4.7308 0.54870 37 -4.7297 0.54116 38 -4.7233 0.49449 39 -4.7099 0.40207 40 -4.6867 0.26153 41 -4.6786 0.21850 42 -4.6666 0.16083 43 -4.6388 0.05515 44 -4.6327 0.03698 45 -4.6233 0.01220 46 -4.6177 -0.00078 47 -4.5663 -0.06532 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6321 2.00000 2 -16.2716 2.00000 3 -16.2647 2.00000 4 -16.2169 2.00000 5 -12.5689 2.00000 6 -12.4432 2.00000 7 -11.7271 2.00000 8 -11.7230 2.00000 9 -11.6538 2.00000 10 -11.5964 2.00000 11 -7.2284 2.00000 12 -7.0738 2.00000 13 -5.2932 2.00199 14 -5.2379 2.00639 15 -5.1817 2.01723 16 -5.1315 2.03488 17 -5.0743 2.06047 18 -5.0428 2.06998 19 -5.0129 2.06795 20 -4.9907 2.05441 21 -4.9464 1.98022 22 -4.9287 1.92776 23 -4.9007 1.81377 24 -4.8803 1.70594 25 -4.8666 1.62175 26 -4.8561 1.55229 27 -4.8467 1.48547 28 -4.8263 1.33017 29 -4.8166 1.25258 30 -4.8079 1.18070 31 -4.8024 1.13500 32 -4.7853 0.99041 33 -4.7829 0.97072 34 -4.7699 0.86065 35 -4.7646 0.81674 36 -4.7408 0.62523 37 -4.7384 0.60657 38 -4.7202 0.47255 39 -4.7142 0.43090 40 -4.7076 0.38716 41 -4.6779 0.21510 42 -4.6626 0.14317 43 -4.6432 0.06936 44 -4.6352 0.04427 45 -4.6311 0.03231 46 -4.5940 -0.04137 47 -4.5740 -0.06087 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.002 0.001 -10.178 0.004 0.002 0.000 0.000 0.002 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463 total augmentation occupancy for first ion, spin component: 1 2.701 -0.324 -0.013 -0.011 0.017 0.001 0.001 -0.003 -0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000 -0.013 0.010 1.016 0.026 0.014 -0.001 -0.001 -0.000 -0.011 0.008 0.026 1.002 -0.008 -0.001 -0.001 0.001 0.017 -0.011 0.014 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.82408 -188.95787 -342.84631 -37.79012 -12.54150 2.70245 Hartree 328.69682 389.07025 260.57328 -26.61086 -11.47791 11.16668 E(xc) -193.35170 -193.24949 -193.37407 0.01473 -0.06766 -0.01512 Local -723.64062 -832.80752 -540.41221 68.42388 24.87201 -5.39360 n-local 173.41905 167.84163 164.03731 -1.76870 -0.03293 -3.93092 augment -34.78796 -33.53433 -32.46428 0.38454 0.05122 1.03089 Kinetic 668.46659 668.27080 665.08443 -2.94776 0.53567 -5.31173 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5526137 -17.8972405 -13.9325700 -0.2942835 1.3388905 0.2486463 in kB -11.5361320 -13.2752560 -10.3344666 -0.2182844 0.9931204 0.1844331 external PRESSURE = -11.7152849 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.118E+02 -.190E+00 -.444E+01 -.120E+02 0.387E+00 0.457E+01 0.159E+00 -.213E+00 -.135E+00 -.805E-02 0.314E-02 -.120E-01 0.980E+01 -.160E+01 -.397E+01 -.993E+01 0.168E+01 0.375E+01 0.152E+00 -.122E-01 0.317E+00 -.630E-02 -.668E-02 -.607E-02 -.286E+02 -.857E+01 -.816E+00 0.286E+02 0.890E+01 0.699E+00 0.259E-01 -.335E+00 0.110E+00 0.749E-02 -.501E-02 0.661E-02 0.173E+01 0.562E+01 0.329E+01 -.194E+01 -.552E+01 -.311E+01 0.224E+00 -.916E-01 -.208E+00 -.468E-03 -.169E-02 0.696E-02 0.585E+01 0.167E+02 -.745E+01 -.860E+01 -.184E+02 0.915E+01 0.272E+01 0.166E+01 -.171E+01 0.230E-02 0.368E-02 -.860E-03 -.679E+01 -.177E+01 -.465E+01 0.688E+01 0.176E+01 0.446E+01 -.269E-01 -.428E-02 0.224E+00 -.431E-02 0.355E-02 -.372E-02 -.675E+01 0.395E+01 0.274E+01 0.687E+01 -.427E+01 -.263E+01 -.147E+00 0.371E+00 -.159E+00 0.265E-02 -.946E-03 0.533E-02 0.417E+00 0.397E+01 0.192E+00 -.352E+00 -.397E+01 -.185E+00 -.551E-01 -.576E-02 -.355E-02 0.169E-03 0.578E-02 -.441E-02 0.303E+02 -.166E+02 0.446E+01 -.328E+02 0.185E+02 -.350E+01 0.259E+01 -.191E+01 -.927E+00 -.941E-02 0.514E-02 -.847E-02 0.279E+01 0.573E+01 0.328E+01 -.252E+01 -.539E+01 -.296E+01 -.247E+00 -.322E+00 -.347E+00 -.336E-02 -.118E-01 -.430E-02 -.770E+01 0.688E+01 0.622E+01 0.998E+01 -.888E+01 -.670E+01 -.225E+01 0.200E+01 0.465E+00 -.300E-02 0.107E-03 -.150E-02 -.301E+01 -.114E+01 0.167E+01 0.298E+01 0.116E+01 -.166E+01 -.196E-01 0.271E-01 -.198E-01 -.666E-03 0.709E-03 -.819E-03 -.189E+02 -.319E+01 0.604E+01 0.214E+02 0.430E+01 -.698E+01 -.255E+01 -.109E+01 0.920E+00 0.301E-03 -.438E-03 0.375E-03 0.126E+01 0.326E+00 -.127E+01 -.120E+01 -.401E+00 0.129E+01 -.208E-01 0.565E-02 -.198E-01 0.215E-02 0.745E-03 0.316E-02 -.161E+01 -.167E+01 0.167E+01 0.154E+01 0.176E+01 -.170E+01 0.426E-02 0.370E-01 0.569E-01 -.172E-02 0.163E-02 0.451E-03 -.441E+01 -.451E+01 0.963E+00 0.439E+01 0.443E+01 -.989E+00 -.218E-01 0.106E+00 -.279E-01 -.429E-03 0.696E-03 -.156E-02 -.219E+01 -.143E+01 -.314E+01 0.221E+01 0.145E+01 0.312E+01 0.226E-02 0.642E-02 0.368E-01 0.110E-02 -.776E-03 0.162E-02 0.172E+01 -.715E+00 -.193E+01 -.171E+01 0.660E+00 0.193E+01 -.213E-01 0.264E-01 -.500E-02 0.704E-04 -.972E-03 0.399E-03 0.574E+01 0.559E+00 0.183E+00 -.574E+01 -.608E+00 -.165E+00 -.172E-01 0.216E-01 -.226E-01 -.120E-02 -.370E-03 -.111E-02 0.257E+01 0.185E+00 -.202E+01 -.259E+01 -.204E+00 0.197E+01 -.134E-01 -.269E-01 0.670E-02 -.986E-03 0.134E-02 0.100E-03 -.110E+01 -.608E+00 0.435E+00 0.110E+01 0.670E+00 -.448E+00 -.411E-02 -.303E-01 0.303E-02 0.850E-03 -.430E-03 0.581E-03 0.148E+01 -.160E+00 0.107E+01 -.150E+01 0.131E+00 -.109E+01 0.923E-02 0.143E-02 -.821E-02 0.178E-02 -.153E-02 0.726E-03 0.127E+01 -.141E+01 -.279E+01 -.132E+01 0.139E+01 0.274E+01 0.306E-01 0.354E-01 0.163E-01 -.483E-03 -.800E-03 0.266E-02 0.247E+01 0.349E+00 -.217E+01 -.241E+01 -.324E+00 0.212E+01 -.280E-01 -.333E-01 0.605E-02 0.124E-02 -.105E-02 -.840E-03 0.457E+01 -.215E+00 0.829E+00 -.452E+01 0.135E+00 -.751E+00 0.117E-01 0.330E-01 -.442E-01 0.145E-02 -.178E-02 -.941E-03 -.147E+01 0.347E+00 -.107E+01 0.154E+01 -.428E+00 0.113E+01 0.100E-01 0.815E-01 0.148E-01 0.465E-03 -.107E-02 0.245E-02 -.163E+01 -.169E+01 -.253E+01 0.159E+01 0.172E+01 0.251E+01 -.232E-01 -.475E-01 0.317E-01 -.156E-02 -.109E-02 0.447E-04 0.443E+01 -.863E+00 0.330E+01 -.440E+01 0.911E+00 -.330E+01 0.237E-01 -.339E-01 0.280E-01 0.185E-02 0.600E-03 -.139E-02 -.447E+01 0.156E+01 0.333E+01 0.448E+01 -.157E+01 -.328E+01 -.367E-01 -.427E-01 0.923E-02 0.267E-03 -.763E-03 0.787E-04 ----------------------------------------------------------------------------------------------- -.458E+00 -.219E+00 0.141E+01 0.124E-13 -.555E-14 -.933E-14 0.477E+00 0.219E+00 -.140E+01 -.178E-01 -.101E-01 -.164E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.41293 12.42577 6.07495 0.006629 -0.012139 -0.007628 14.48926 7.02198 9.68083 0.015302 0.057995 0.092397 6.76850 5.38357 5.10920 -0.029782 -0.013860 -0.000953 1.95747 3.40055 11.65614 0.008690 0.010419 -0.027296 4.42026 1.07981 5.34603 -0.028075 -0.021015 -0.014967 7.53219 2.83426 10.49438 0.059779 -0.008168 0.032900 4.87957 -0.93359 12.00828 -0.022696 0.056671 -0.045372 10.04864 0.21520 6.70150 0.010244 0.001418 -0.000793 -0.02121 8.52996 3.74493 0.025612 -0.045566 0.026988 2.87393 5.42691 4.28407 0.019895 0.001392 -0.029847 1.11474 7.52450 3.49006 0.029628 -0.000839 -0.015107 8.12742 7.82059 1.74832 -0.054679 0.044095 -0.018453 5.77126 1.64494 4.86507 -0.034295 0.016016 -0.022654 11.83748 12.48925 11.54690 0.042794 -0.068081 0.005989 1.83491 8.21877 0.26625 -0.068310 0.122829 0.029322 4.65882 8.68994 4.07526 -0.036183 0.025411 -0.054700 3.66804 7.40274 8.27483 0.022396 0.027627 0.017092 10.48754 8.96569 10.59055 -0.011643 -0.028664 -0.002628 14.27493 4.34530 5.37409 -0.024016 -0.027118 -0.005957 13.21663 2.80305 8.71059 -0.035690 -0.043543 -0.038281 10.59772 5.00063 6.12333 -0.002602 0.031439 -0.010103 11.87453 3.29668 2.33572 -0.005562 -0.028594 -0.029307 -0.07131 11.00350 9.87111 -0.025838 0.007444 -0.035016 11.25736 5.21397 10.93305 0.028529 -0.008847 -0.042603 12.23816 8.22580 6.87760 0.066049 -0.047947 0.033132 6.74591 9.71260 8.11518 0.086256 -0.000711 0.078666 7.87868 6.72386 8.93527 -0.071336 -0.018952 0.005837 12.57157 -0.80222 3.00487 0.049774 0.015885 0.021717 8.03347 1.82487 3.03858 -0.020870 -0.044598 0.057628 ----------------------------------------------------------------------------------- total drift: 0.001176 -0.010344 -0.000025 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9854660254 eV energy without entropy= -20.3980120620 energy(sigma->0) = -20.78964804 d Force =-0.5569051E-01[-0.530E-01,-0.584E-01] d Energy =-0.5596999E-01 0.279E-03 d Force = 0.1246074E+01[ 0.121E+01, 0.129E+01] d Ewald = 0.1246297E+01-0.224E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.595E-02 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 177.6190 eigenvalue spectrum of G is857.3044857.3044349.4912 80.7488 80.7488 46.3417 46.3417 6.9116 32.7058 32.7058 18.7380 18.7380 27.0521 31.5343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2415423E-01 (-0.1161116E+01) number of electron 64.0000046 magnetization augmentation part -0.5300973 magnetization free energy = -0.209613119825E+02 energy without entropy= -0.203801783242E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.5214240E+00 (-0.1307380E+00) number of electron 64.0000004 magnetization augmentation part -1.2094982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0183 0.0183 free energy = -0.214827360100E+02 energy without entropy= -0.209287569723E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) : 0.4970065E+00 (-0.8489396E-01) number of electron 64.0000046 magnetization augmentation part -0.6336140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0331 0.0476 0.0185 free energy = -0.209857295380E+02 energy without entropy= -0.204085501361E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3106395E-01 (-0.2888131E-01) number of electron 64.0000047 magnetization augmentation part -0.4542114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0750 0.1808 0.0272 0.0170 free energy = -0.210167934858E+02 energy without entropy= -0.204480796156E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 5) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2327294E-01 (-0.1652368E-01) number of electron 64.0000045 magnetization augmentation part -0.5437516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0933 0.2768 0.0542 0.0171 0.0251 free energy = -0.209935205486E+02 energy without entropy= -0.204308361377E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 6) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.4550973E-01 (-0.2297866E-01) number of electron 64.0000039 magnetization augmentation part -0.6986887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1324 0.5134 0.0852 0.0270 0.0171 0.0195 free energy = -0.210390302750E+02 energy without entropy= -0.204386032152E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5287217E-01 (-0.2268181E-01) number of electron 64.0000044 magnetization augmentation part -0.5546531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1315 0.5585 0.1017 0.0655 0.0270 0.0171 0.0193 free energy = -0.209861581085E+02 energy without entropy= -0.203945473664E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 8) --------------------------------------- eigenvalue-minimisations : 533 total energy-change (2. order) :-0.2853880E-01 (-0.1300758E-01) number of electron 64.0000050 magnetization augmentation part -0.5000156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1283 0.5909 0.1494 0.0765 0.0271 0.0194 0.0169 0.0179 free energy = -0.210146969084E+02 energy without entropy= -0.204557100661E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3434537E-01 (-0.9629247E-02) number of electron 64.0000045 magnetization augmentation part -0.5498196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1372 0.5430 0.2855 0.1128 0.0750 0.0271 0.0195 0.0170 0.0176 free energy = -0.209803515414E+02 energy without entropy= -0.203944257593E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6938927E-02 (-0.1329597E-02) number of electron 64.0000046 magnetization augmentation part -0.5437100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1622 0.5296 0.5296 0.1406 0.1047 0.0740 0.0271 0.0195 0.0170 0.0176 free energy = -0.209872904682E+02 energy without entropy= -0.204012197527E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 11) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2218104E-03 (-0.7831798E-03) number of electron 64.0000045 magnetization augmentation part -0.5429774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1893 0.6666 0.6666 0.1870 0.1280 0.0896 0.0740 0.0271 0.0195 0.0170 0.0176 free energy = -0.209875122787E+02 energy without entropy= -0.204002967569E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5799520E-03 (-0.4077359E-03) number of electron 64.0000046 magnetization augmentation part -0.5446285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2246 0.8440 0.8440 0.2720 0.1594 0.1139 0.0743 0.0820 0.0271 0.0195 0.0170 0.0176 free energy = -0.209869323267E+02 energy without entropy= -0.204006628952E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1402947E-03 (-0.1957391E-03) number of electron 64.0000046 magnetization augmentation part -0.5480798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2752 1.1122 1.1122 0.4024 0.1964 0.1349 0.1074 0.0817 0.0741 0.0271 0.0195 0.0170 0.0176 free energy = -0.209867920320E+02 energy without entropy= -0.203989769404E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1298822E-03 (-0.1530765E-03) number of electron 64.0000045 magnetization augmentation part -0.5473216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3001 1.3601 1.2515 0.4923 0.2183 0.1418 0.1122 0.0739 0.0869 0.0829 0.0271 0.0195 0.0170 0.0176 free energy = -0.209869219141E+02 energy without entropy= -0.203996513630E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 15) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) : 0.5668758E-04 (-0.1180985E-03) number of electron 64.0000045 magnetization augmentation part -0.5497091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3025 1.7220 1.0633 0.5152 0.2330 0.1396 0.1396 0.1093 0.0271 0.0195 0.0170 0.0176 0.0826 0.0743 0.0743 free energy = -0.209868652266E+02 energy without entropy= -0.203982439101E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9054668E-04 (-0.5446756E-04) number of electron 64.0000045 magnetization augmentation part -0.5513466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3181 1.9161 0.9898 0.4807 0.4807 0.2093 0.1527 0.1248 0.1065 0.0271 0.0195 0.0170 0.0176 0.0819 0.0748 0.0728 free energy = -0.209867746799E+02 energy without entropy= -0.203981289572E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.6154778E-04 (-0.3042352E-04) number of electron 64.0000045 magnetization augmentation part -0.5519929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3417 2.1178 0.8868 0.8868 0.5358 0.2162 0.1584 0.0271 0.0195 0.0170 0.0176 0.1284 0.1224 0.1037 0.0822 0.0742 0.0727 free energy = -0.209868362277E+02 energy without entropy= -0.203976831072E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) : 0.2962537E-04 (-0.1521156E-04) number of electron 64.0000045 magnetization augmentation part -0.5512696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3424 2.1716 0.9441 0.9441 0.5373 0.2014 0.2014 0.1476 0.1476 0.0271 0.0195 0.0170 0.0176 0.1099 0.1049 0.0820 0.0744 0.0727 free energy = -0.209868066023E+02 energy without entropy= -0.203978562811E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 19) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.2562580E-05 (-0.6985312E-05) number of electron 64.0000045 magnetization augmentation part -0.5512696 magnetization free energy = -0.209868091649E+02 energy without entropy= -0.203980350552E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7990 2 -74.0042 3 -73.9840 4 -96.2156 5 -95.6663 6 -96.0987 7 -96.1031 8 -96.3166 9 -95.7303 10 -78.8775 11 -40.8556 12 -40.5273 13 -41.0550 14 -40.5963 15 -40.2449 16 -40.4907 17 -40.6125 18 -40.7035 19 -40.7318 20 -40.5984 21 -40.6798 22 -40.6187 23 -40.6265 24 -40.6705 25 -40.5047 26 -40.2908 27 -40.6469 28 -40.3636 29 -40.1369 E-fermi : -4.7847 XC(G=0): -3.4240 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6299 2.00000 2 -16.2693 2.00000 3 -16.2625 2.00000 4 -16.2152 2.00000 5 -12.5642 2.00000 6 -12.4463 2.00000 7 -11.7274 2.00000 8 -11.7207 2.00000 9 -11.6546 2.00000 10 -11.6013 2.00000 11 -7.2280 2.00000 12 -7.0739 2.00000 13 -5.2928 2.00193 14 -5.2230 2.00820 15 -5.1830 2.01642 16 -5.0898 2.05297 17 -5.0619 2.06453 18 -5.0379 2.07042 19 -5.0280 2.07090 20 -5.0150 2.06909 21 -4.9425 1.97433 22 -4.9325 1.94569 23 -4.9202 1.90376 24 -4.8878 1.75713 25 -4.8763 1.69244 26 -4.8674 1.63817 27 -4.8598 1.58874 28 -4.8495 1.51834 29 -4.8174 1.27296 30 -4.8102 1.21427 31 -4.8033 1.15666 32 -4.7960 1.09613 33 -4.7841 0.99545 34 -4.7629 0.81738 35 -4.7597 0.79025 36 -4.7456 0.67613 37 -4.7217 0.49550 38 -4.7089 0.40733 39 -4.6938 0.31211 40 -4.6868 0.27184 41 -4.6704 0.18644 42 -4.6554 0.12044 43 -4.6509 0.10312 44 -4.6334 0.04389 45 -4.6166 0.00060 46 -4.6016 -0.02784 47 -4.5701 -0.06225 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6298 2.00000 2 -16.2693 2.00000 3 -16.2625 2.00000 4 -16.2152 2.00000 5 -12.5642 2.00000 6 -12.4463 2.00000 7 -11.7274 2.00000 8 -11.7207 2.00000 9 -11.6546 2.00000 10 -11.6014 2.00000 11 -7.2279 2.00000 12 -7.0738 2.00000 13 -5.3054 2.00144 14 -5.2403 2.00589 15 -5.1412 2.03022 16 -5.1217 2.03839 17 -5.0760 2.05906 18 -5.0463 2.06901 19 -5.0356 2.07065 20 -4.9603 2.01493 21 -4.9441 1.97863 22 -4.9265 1.92595 23 -4.9162 1.88848 24 -4.8966 1.80217 25 -4.8687 1.64666 26 -4.8655 1.62641 27 -4.8470 1.50057 28 -4.8298 1.37117 29 -4.8227 1.31543 30 -4.8057 1.17720 31 -4.7997 1.12688 32 -4.7874 1.02329 33 -4.7785 0.94791 34 -4.7599 0.79190 35 -4.7535 0.73990 36 -4.7411 0.64089 37 -4.7315 0.56694 38 -4.7236 0.50885 39 -4.7082 0.40254 40 -4.6967 0.32917 41 -4.6757 0.21280 42 -4.6652 0.16250 43 -4.6327 0.04189 44 -4.6273 0.02686 45 -4.6124 -0.00827 46 -4.5979 -0.03367 47 -4.5898 -0.04448 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6298 2.00000 2 -16.2693 2.00000 3 -16.2625 2.00000 4 -16.2152 2.00000 5 -12.5641 2.00000 6 -12.4463 2.00000 7 -11.7274 2.00000 8 -11.7207 2.00000 9 -11.6547 2.00000 10 -11.6013 2.00000 11 -7.2280 2.00000 12 -7.0738 2.00000 13 -5.2857 2.00226 14 -5.2082 2.01073 15 -5.1662 2.02129 16 -5.1562 2.02462 17 -5.0830 2.05602 18 -5.0462 2.06903 19 -5.0202 2.07019 20 -4.9791 2.04403 21 -4.9488 1.99043 22 -4.9340 1.95022 23 -4.8967 1.80268 24 -4.8874 1.75500 25 -4.8794 1.71055 26 -4.8638 1.61510 27 -4.8522 1.53712 28 -4.8346 1.40831 29 -4.8280 1.35712 30 -4.8111 1.22163 31 -4.7973 1.10631 32 -4.7901 1.04615 33 -4.7785 0.94800 34 -4.7642 0.82807 35 -4.7472 0.68932 36 -4.7297 0.55374 37 -4.7274 0.53664 38 -4.7210 0.49046 39 -4.7085 0.40464 40 -4.6855 0.26420 41 -4.6753 0.21042 42 -4.6655 0.16354 43 -4.6393 0.06226 44 -4.6301 0.03453 45 -4.6216 0.01237 46 -4.6165 0.00038 47 -4.5630 -0.06604 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6297 2.00000 2 -16.2692 2.00000 3 -16.2624 2.00000 4 -16.2151 2.00000 5 -12.5641 2.00000 6 -12.4463 2.00000 7 -11.7274 2.00000 8 -11.7207 2.00000 9 -11.6547 2.00000 10 -11.6013 2.00000 11 -7.2279 2.00000 12 -7.0737 2.00000 13 -5.2922 2.00195 14 -5.2367 2.00632 15 -5.1764 2.01822 16 -5.1318 2.03402 17 -5.0759 2.05910 18 -5.0411 2.06998 19 -5.0108 2.06782 20 -4.9870 2.05263 21 -4.9454 1.98190 22 -4.9254 1.92231 23 -4.9003 1.81986 24 -4.8774 1.69912 25 -4.8644 1.61882 26 -4.8548 1.55528 27 -4.8461 1.49367 28 -4.8223 1.31258 29 -4.8157 1.25890 30 -4.8056 1.17611 31 -4.7986 1.11734 32 -4.7850 1.00297 33 -4.7828 0.98385 34 -4.7685 0.86391 35 -4.7626 0.81481 36 -4.7402 0.63396 37 -4.7349 0.59328 38 -4.7186 0.47337 39 -4.7136 0.43839 40 -4.7044 0.37750 41 -4.6773 0.22081 42 -4.6652 0.16219 43 -4.6422 0.07177 44 -4.6313 0.03788 45 -4.6285 0.03001 46 -4.5916 -0.04223 47 -4.5716 -0.06131 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462 total augmentation occupancy for first ion, spin component: 1 2.701 -0.324 -0.012 -0.012 0.016 0.001 0.001 -0.003 -0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000 -0.012 0.010 1.017 0.026 0.014 -0.001 -0.001 -0.000 -0.012 0.008 0.026 1.003 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.014 -0.008 1.028 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.97308 -188.72486 -342.35044 -37.85448 -12.39448 3.52987 Hartree 327.37247 389.18763 261.27375 -26.31730 -11.29834 11.56449 E(xc) -193.35678 -193.24929 -193.37400 0.01571 -0.06982 -0.01222 Local -721.26100 -833.00897 -541.69249 68.24736 24.34953 -6.82698 n-local 173.50962 167.72409 164.05170 -1.80918 0.02947 -3.84358 augment -34.81462 -33.50891 -32.47882 0.38965 0.03318 1.00990 Kinetic 668.51115 668.20539 665.07963 -3.00284 0.74850 -5.22436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5429469 -17.9056354 -14.0213752 -0.3310855 1.3980389 0.1971158 in kB -11.5289616 -13.2814829 -10.4003377 -0.2455822 1.0369936 0.1462104 external PRESSURE = -11.7369274 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.382E+00 -.449E+01 -.117E+02 0.594E+00 0.463E+01 0.136E+00 -.247E+00 -.128E+00 0.116E-01 0.129E-01 -.140E-01 0.982E+01 -.176E+01 -.379E+01 -.999E+01 0.189E+01 0.354E+01 0.193E+00 -.749E-01 0.351E+00 0.432E-02 -.150E-01 0.810E-02 -.284E+02 -.840E+01 -.858E+00 0.284E+02 0.871E+01 0.750E+00 0.208E-01 -.316E+00 0.116E+00 -.112E-01 -.403E-02 -.559E-02 0.136E+01 0.596E+01 0.327E+01 -.152E+01 -.593E+01 -.307E+01 0.120E+00 0.129E-02 -.239E+00 0.693E-02 0.386E-02 0.899E-02 0.586E+01 0.165E+02 -.741E+01 -.866E+01 -.181E+02 0.909E+01 0.280E+01 0.165E+01 -.171E+01 0.236E-02 0.144E-01 -.499E-02 -.649E+01 -.165E+01 -.460E+01 0.649E+01 0.161E+01 0.440E+01 0.972E-01 0.411E-01 0.224E+00 -.418E-02 0.560E-02 0.649E-02 -.679E+01 0.370E+01 0.291E+01 0.693E+01 -.394E+01 -.283E+01 -.189E+00 0.248E+00 -.106E+00 0.229E-02 0.434E-02 0.100E-02 0.554E+00 0.385E+01 0.174E+00 -.461E+00 -.380E+01 -.225E+00 -.945E-01 -.834E-01 0.756E-01 -.686E-02 0.100E-01 -.254E-04 0.302E+02 -.166E+02 0.469E+01 -.329E+02 0.185E+02 -.373E+01 0.259E+01 -.183E+01 -.905E+00 0.578E-02 -.158E-01 -.898E-02 0.251E+01 0.595E+01 0.324E+01 -.223E+01 -.559E+01 -.292E+01 -.292E+00 -.360E+00 -.344E+00 0.840E-02 -.128E-01 -.621E-02 -.785E+01 0.682E+01 0.599E+01 0.102E+02 -.884E+01 -.644E+01 -.226E+01 0.201E+01 0.435E+00 0.236E-02 -.500E-02 -.818E-03 -.298E+01 -.113E+01 0.164E+01 0.294E+01 0.115E+01 -.164E+01 -.200E-01 0.273E-01 -.202E-01 -.128E-02 -.266E-02 0.161E-05 -.190E+02 -.309E+01 0.591E+01 0.215E+02 0.416E+01 -.683E+01 -.256E+01 -.107E+01 0.903E+00 -.555E-02 0.354E-02 0.572E-03 0.130E+01 0.347E+00 -.123E+01 -.123E+01 -.418E+00 0.127E+01 -.200E-01 0.643E-02 -.185E-01 -.216E-02 0.355E-02 0.301E-02 -.164E+01 -.170E+01 0.166E+01 0.157E+01 0.179E+01 -.169E+01 0.569E-02 0.381E-01 0.573E-01 0.172E-02 -.220E-02 0.203E-02 -.437E+01 -.447E+01 0.950E+00 0.436E+01 0.439E+01 -.979E+00 -.206E-01 0.106E+00 -.287E-01 -.171E-03 -.412E-02 -.926E-03 -.226E+01 -.147E+01 -.314E+01 0.227E+01 0.148E+01 0.312E+01 0.183E-02 0.507E-02 0.372E-01 0.264E-02 -.205E-02 -.456E-03 0.172E+01 -.785E+00 -.194E+01 -.171E+01 0.714E+00 0.194E+01 -.214E-01 0.241E-01 -.514E-02 -.201E-02 -.473E-03 0.288E-02 0.588E+01 0.651E+00 0.140E+00 -.587E+01 -.694E+00 -.123E+00 -.162E-01 0.219E-01 -.234E-01 -.119E-02 0.834E-03 -.413E-02 0.261E+01 0.218E+00 -.197E+01 -.262E+01 -.240E+00 0.192E+01 -.116E-01 -.266E-01 0.771E-02 -.146E-02 0.333E-02 0.131E-02 -.105E+01 -.542E+00 0.472E+00 0.105E+01 0.611E+00 -.478E+00 -.436E-02 -.297E-01 0.353E-02 -.120E-02 -.159E-02 -.360E-02 0.152E+01 -.135E+00 0.968E+00 -.153E+01 0.103E+00 -.997E+00 0.920E-02 0.163E-02 -.922E-02 0.185E-03 0.205E-02 0.491E-03 0.122E+01 -.141E+01 -.281E+01 -.128E+01 0.139E+01 0.276E+01 0.307E-01 0.356E-01 0.163E-01 0.878E-03 -.948E-04 0.348E-02 0.248E+01 0.345E+00 -.217E+01 -.243E+01 -.315E+00 0.212E+01 -.297E-01 -.330E-01 0.675E-02 -.872E-03 -.275E-02 0.346E-02 0.452E+01 -.176E+00 0.805E+00 -.448E+01 0.106E+00 -.731E+00 0.964E-02 0.345E-01 -.444E-01 -.678E-04 -.458E-02 -.120E-02 -.137E+01 0.349E+00 -.111E+01 0.146E+01 -.416E+00 0.116E+01 0.126E-01 0.835E-01 0.137E-01 -.286E-02 -.223E-02 0.215E-02 -.156E+01 -.167E+01 -.251E+01 0.152E+01 0.170E+01 0.248E+01 -.228E-01 -.478E-01 0.323E-01 -.280E-02 -.252E-02 0.453E-03 0.453E+01 -.946E+00 0.328E+01 -.450E+01 0.989E+00 -.330E+01 0.267E-01 -.352E-01 0.261E-01 -.115E-02 0.244E-02 -.271E-02 -.441E+01 0.153E+01 0.320E+01 0.443E+01 -.154E+01 -.317E+01 -.378E-01 -.416E-01 0.591E-02 0.357E-04 0.458E-02 -.741E-03 ----------------------------------------------------------------------------------------------- -.467E+00 -.148E+00 0.128E+01 -.977E-14 0.115E-13 -.222E-14 0.452E+00 0.140E+00 -.127E+01 0.455E-02 -.647E-02 -.999E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39295 12.40354 6.07474 -0.000428 -0.021954 -0.003967 14.49432 7.00604 9.68206 0.030634 0.037701 0.104350 6.75762 5.39732 5.11846 -0.030663 -0.005548 0.002211 1.93249 3.43226 11.65110 -0.028819 0.043056 -0.035251 4.41341 1.08733 5.33934 0.001194 0.000639 -0.035657 7.57163 2.85032 10.51475 0.096309 0.007165 0.029290 4.86745 -0.94154 12.02053 -0.039611 0.013206 -0.026411 10.03739 0.19992 6.72128 -0.007739 -0.026651 0.024310 -0.03086 8.53479 3.73712 -0.009588 -0.017504 0.041467 2.85017 5.41855 4.28356 0.000732 -0.010423 -0.027883 1.10829 7.53201 3.49818 0.059080 -0.015155 -0.023493 8.12727 7.82107 1.74745 -0.055566 0.045967 -0.020063 5.77413 1.64103 4.86614 -0.055189 0.002869 -0.008988 11.86021 12.48679 11.55411 0.045609 -0.060184 0.016555 1.83735 8.22149 0.26361 -0.056942 0.128807 0.030238 4.66905 8.68868 4.07721 -0.027109 0.030073 -0.058785 3.65383 7.38126 8.27250 0.014455 0.021481 0.017478 10.47949 8.94503 10.58833 -0.015713 -0.047339 -0.006358 14.29240 4.34417 5.35692 -0.005779 -0.019993 -0.010678 13.22914 2.80698 8.70893 -0.022794 -0.044406 -0.036210 10.59849 5.00669 6.13610 -0.003160 0.038016 -0.006009 11.87493 3.29590 2.31525 -0.006619 -0.027747 -0.038633 -0.05605 10.99752 9.86419 -0.025035 0.011196 -0.038677 11.25446 5.24037 10.95252 0.014557 -0.005362 -0.037783 12.22575 8.23684 6.88348 0.053441 -0.039910 0.027629 6.74764 9.72241 8.10736 0.104173 0.014792 0.068643 7.89502 6.73298 8.92913 -0.065325 -0.021455 0.008875 12.58492 -0.81368 2.99110 0.062834 0.010931 0.007078 8.03646 1.81279 3.02149 -0.026938 -0.042269 0.036722 ----------------------------------------------------------------------------------- total drift: -0.010496 -0.014401 0.002563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9868091649 eV energy without entropy= -20.3980350552 energy(sigma->0) = -20.79055113 d Force = 0.1188437E-02[ 0.638E-02,-0.400E-02] d Energy = 0.1343139E-02-0.155E-03 d Force = 0.4200873E+00[ 0.381E+00, 0.459E+00] d Ewald = 0.4201235E+00-0.362E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.632E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 186.1584 eigenvalue spectrum of G is884.1778884.1778445.8087198.7386 60.8252 60.8252 48.2965 48.2965 7.3672 29.1435 29.1435 34.7202 13.9335 23.4611 23.4611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.7922707E-02 (-0.5403590E-01) number of electron 64.0000043 magnetization augmentation part -0.5510037 magnetization free energy = -0.209947293092E+02 energy without entropy= -0.204066756139E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1331084E-01 (-0.4193292E-02) number of electron 64.0000043 magnetization augmentation part -0.5397668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0205 0.0205 free energy = -0.210080401456E+02 energy without entropy= -0.204386426035E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) : 0.1486989E-01 (-0.3758758E-02) number of electron 64.0000043 magnetization augmentation part -0.5556531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0688 0.1191 0.0184 free energy = -0.209931702539E+02 energy without entropy= -0.204024613557E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 4) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3744804E-02 (-0.8295096E-03) number of electron 64.0000043 magnetization augmentation part -0.5497082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0715 0.1740 0.0177 0.0226 free energy = -0.209969150580E+02 energy without entropy= -0.204104528686E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 5) --------------------------------------- eigenvalue-minimisations : 467 total energy-change (2. order) : 0.1665587E-02 (-0.6037118E-03) number of electron 64.0000043 magnetization augmentation part -0.5469902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1215 0.3598 0.0896 0.0172 0.0195 free energy = -0.209952494705E+02 energy without entropy= -0.204098289146E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6875500E-03 (-0.3188182E-03) number of electron 64.0000042 magnetization augmentation part -0.5626152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1225 0.4386 0.0984 0.0171 0.0195 0.0387 free energy = -0.209959370205E+02 energy without entropy= -0.204058037558E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 7) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.1537692E-03 (-0.2960618E-03) number of electron 64.0000042 magnetization augmentation part -0.5491856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1358 0.5614 0.1249 0.0722 0.0171 0.0193 0.0200 free energy = -0.209960907897E+02 energy without entropy= -0.204053825267E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 8) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.1732122E-03 (-0.3288236E-03) number of electron 64.0000044 magnetization augmentation part -0.5229005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1326 0.6186 0.1476 0.0788 0.0288 0.0196 0.0170 0.0179 free energy = -0.209959175775E+02 energy without entropy= -0.204159311423E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 9) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.6128973E-03 (-0.1503373E-03) number of electron 64.0000042 magnetization augmentation part -0.5537047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1428 0.5944 0.2655 0.1254 0.0752 0.0275 0.0195 0.0170 0.0177 free energy = -0.209953046802E+02 energy without entropy= -0.204065502201E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 10) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1994417E-03 (-0.4162980E-04) number of electron 64.0000043 magnetization augmentation part -0.5505145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2091 0.7313 0.7313 0.1509 0.1126 0.0739 0.0275 0.0195 0.0170 0.0177 free energy = -0.209955041219E+02 energy without entropy= -0.204076932520E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 11) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2090229E-04 (-0.2240736E-04) number of electron 64.0000043 magnetization augmentation part -0.5512208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2535 0.9894 0.9894 0.1676 0.1305 0.1022 0.0738 0.0275 0.0195 0.0170 0.0177 free energy = -0.209955250242E+02 energy without entropy= -0.204072799087E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 12) --------------------------------------- eigenvalue-minimisations : 331 total energy-change (2. order) : 0.1441037E-04 (-0.1485140E-04) number of electron 64.0000043 magnetization augmentation part -0.5504379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2890 1.2199 1.2199 0.2330 0.1542 0.1162 0.0734 0.0804 0.0275 0.0195 0.0170 0.0177 free energy = -0.209955106138E+02 energy without entropy= -0.204078465976E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 13) --------------------------------------- eigenvalue-minimisations : 419 total energy-change (2. order) : 0.1072019E-04 (-0.1127753E-04) number of electron 64.0000043 magnetization augmentation part -0.5509695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3157 1.8233 0.9852 0.3198 0.1703 0.1466 0.1107 0.0773 0.0729 0.0275 0.0195 0.0170 0.0177 free energy = -0.209954998937E+02 energy without entropy= -0.204073566869E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 14) --------------------------------------- eigenvalue-minimisations : 271 total energy-change (2. order) :-0.2423092E-05 (-0.4800933E-05) number of electron 64.0000043 magnetization augmentation part -0.5509695 magnetization free energy = -0.209955023167E+02 energy without entropy= -0.204076724113E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7997 2 -74.0044 3 -73.9843 4 -96.2150 5 -95.6685 6 -96.0993 7 -96.1038 8 -96.3168 9 -95.7294 10 -78.8783 11 -40.8580 12 -40.5279 13 -41.0554 14 -40.5969 15 -40.2452 16 -40.4891 17 -40.6117 18 -40.7031 19 -40.7330 20 -40.5979 21 -40.6813 22 -40.6200 23 -40.6281 24 -40.6687 25 -40.5054 26 -40.2913 27 -40.6465 28 -40.3647 29 -40.1355 E-fermi : -4.7850 XC(G=0): -3.4238 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6304 2.00000 2 -16.2694 2.00000 3 -16.2628 2.00000 4 -16.2155 2.00000 5 -12.5654 2.00000 6 -12.4463 2.00000 7 -11.7272 2.00000 8 -11.7205 2.00000 9 -11.6552 2.00000 10 -11.6018 2.00000 11 -7.2292 2.00000 12 -7.0733 2.00000 13 -5.2930 2.00193 14 -5.2239 2.00812 15 -5.1847 2.01607 16 -5.0899 2.05305 17 -5.0629 2.06427 18 -5.0387 2.07036 19 -5.0283 2.07090 20 -5.0144 2.06887 21 -4.9427 1.97433 22 -4.9333 1.94733 23 -4.9207 1.90443 24 -4.8881 1.75741 25 -4.8764 1.69146 26 -4.8678 1.63850 27 -4.8598 1.58673 28 -4.8498 1.51829 29 -4.8178 1.27340 30 -4.8103 1.21215 31 -4.8039 1.15975 32 -4.7964 1.09665 33 -4.7843 0.99423 34 -4.7632 0.81722 35 -4.7600 0.79074 36 -4.7459 0.67659 37 -4.7218 0.49411 38 -4.7090 0.40561 39 -4.6936 0.30933 40 -4.6871 0.27158 41 -4.6705 0.18563 42 -4.6559 0.12130 43 -4.6512 0.10306 44 -4.6336 0.04360 45 -4.6169 0.00077 46 -4.6016 -0.02833 47 -4.5707 -0.06210 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6303 2.00000 2 -16.2694 2.00000 3 -16.2628 2.00000 4 -16.2155 2.00000 5 -12.5654 2.00000 6 -12.4463 2.00000 7 -11.7272 2.00000 8 -11.7205 2.00000 9 -11.6552 2.00000 10 -11.6019 2.00000 11 -7.2291 2.00000 12 -7.0733 2.00000 13 -5.3060 2.00143 14 -5.2412 2.00582 15 -5.1420 2.03001 16 -5.1228 2.03804 17 -5.0766 2.05893 18 -5.0462 2.06909 19 -5.0349 2.07073 20 -4.9609 2.01543 21 -4.9443 1.97845 22 -4.9270 1.92688 23 -4.9167 1.88913 24 -4.8971 1.80305 25 -4.8691 1.64686 26 -4.8660 1.62768 27 -4.8474 1.50103 28 -4.8301 1.37179 29 -4.8228 1.31395 30 -4.8064 1.18017 31 -4.8004 1.13006 32 -4.7880 1.02597 33 -4.7786 0.94649 34 -4.7599 0.78977 35 -4.7535 0.73744 36 -4.7415 0.64148 37 -4.7320 0.56913 38 -4.7240 0.50938 39 -4.7085 0.40207 40 -4.6970 0.32925 41 -4.6757 0.21090 42 -4.6650 0.16020 43 -4.6325 0.04035 44 -4.6278 0.02728 45 -4.6125 -0.00861 46 -4.5987 -0.03294 47 -4.5900 -0.04458 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6303 2.00000 2 -16.2694 2.00000 3 -16.2628 2.00000 4 -16.2155 2.00000 5 -12.5654 2.00000 6 -12.4463 2.00000 7 -11.7273 2.00000 8 -11.7204 2.00000 9 -11.6552 2.00000 10 -11.6018 2.00000 11 -7.2292 2.00000 12 -7.0732 2.00000 13 -5.2861 2.00226 14 -5.2090 2.01063 15 -5.1669 2.02118 16 -5.1576 2.02424 17 -5.0831 2.05613 18 -5.0466 2.06900 19 -5.0207 2.07021 20 -4.9791 2.04359 21 -4.9497 1.99162 22 -4.9344 1.95046 23 -4.8974 1.80467 24 -4.8877 1.75516 25 -4.8796 1.71000 26 -4.8641 1.61500 27 -4.8529 1.53996 28 -4.8350 1.40931 29 -4.8279 1.35442 30 -4.8115 1.22273 31 -4.7974 1.10534 32 -4.7902 1.04421 33 -4.7789 0.94840 34 -4.7645 0.82762 35 -4.7476 0.68959 36 -4.7297 0.55140 37 -4.7276 0.53588 38 -4.7216 0.49255 39 -4.7089 0.40484 40 -4.6855 0.26278 41 -4.6754 0.20938 42 -4.6654 0.16211 43 -4.6393 0.06114 44 -4.6303 0.03412 45 -4.6222 0.01306 46 -4.6165 -0.00015 47 -4.5635 -0.06597 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6302 2.00000 2 -16.2693 2.00000 3 -16.2628 2.00000 4 -16.2155 2.00000 5 -12.5654 2.00000 6 -12.4463 2.00000 7 -11.7272 2.00000 8 -11.7204 2.00000 9 -11.6552 2.00000 10 -11.6018 2.00000 11 -7.2291 2.00000 12 -7.0732 2.00000 13 -5.2928 2.00194 14 -5.2379 2.00621 15 -5.1770 2.01815 16 -5.1328 2.03375 17 -5.0751 2.05956 18 -5.0415 2.06997 19 -5.0113 2.06790 20 -4.9871 2.05243 21 -4.9459 1.98247 22 -4.9259 1.92306 23 -4.9009 1.82121 24 -4.8779 1.70032 25 -4.8649 1.62015 26 -4.8554 1.55728 27 -4.8466 1.49529 28 -4.8225 1.31191 29 -4.8163 1.26151 30 -4.8062 1.17852 31 -4.7991 1.11957 32 -4.7852 1.00200 33 -4.7832 0.98484 34 -4.7688 0.86399 35 -4.7630 0.81559 36 -4.7401 0.63049 37 -4.7352 0.59304 38 -4.7186 0.47115 39 -4.7135 0.43580 40 -4.7045 0.37637 41 -4.6779 0.22225 42 -4.6652 0.16086 43 -4.6428 0.07270 44 -4.6314 0.03744 45 -4.6288 0.03010 46 -4.5915 -0.04275 47 -4.5718 -0.06137 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463 total augmentation occupancy for first ion, spin component: 1 2.701 -0.324 -0.012 -0.011 0.016 0.001 0.002 -0.003 -0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000 -0.012 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000 -0.011 0.008 0.027 1.002 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.013 -0.008 1.027 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.06017 -188.62953 -342.22552 -37.88094 -12.48850 3.55960 Hartree 327.43496 389.30373 261.34487 -26.35385 -11.43476 11.66309 E(xc) -193.35443 -193.24876 -193.37267 0.01611 -0.07010 -0.01298 Local -721.15975 -833.25088 -541.83469 68.29169 24.59116 -6.95307 n-local 173.46346 167.70311 164.00171 -1.79487 0.03389 -3.85311 augment -34.80671 -33.50524 -32.46953 0.38567 0.03311 1.01179 Kinetic 668.48937 668.26711 665.08302 -3.01488 0.74200 -5.20958 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5239836 -17.8911807 -14.0035134 -0.3510661 1.4067986 0.2057405 in kB -11.5148957 -13.2707612 -10.3870888 -0.2604028 1.0434911 0.1526078 external PRESSURE = -11.7242486 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+02 -.380E+00 -.448E+01 -.117E+02 0.601E+00 0.460E+01 0.135E+00 -.245E+00 -.121E+00 0.844E-02 0.181E-02 0.916E-03 0.986E+01 -.175E+01 -.374E+01 -.100E+02 0.189E+01 0.349E+01 0.201E+00 -.767E-01 0.354E+00 0.608E-02 -.161E-01 0.351E-02 -.284E+02 -.842E+01 -.866E+00 0.284E+02 0.874E+01 0.754E+00 0.239E-01 -.321E+00 0.119E+00 -.654E-02 0.181E-03 -.347E-02 0.135E+01 0.599E+01 0.322E+01 -.150E+01 -.594E+01 -.302E+01 0.112E+00 -.384E-04 -.246E+00 0.260E-02 0.108E-03 -.955E-03 0.586E+01 0.165E+02 -.740E+01 -.865E+01 -.182E+02 0.907E+01 0.279E+01 0.165E+01 -.171E+01 -.321E-02 0.381E-02 -.116E-02 -.649E+01 -.165E+01 -.461E+01 0.650E+01 0.161E+01 0.441E+01 0.935E-01 0.498E-01 0.216E+00 -.628E-02 0.259E-02 0.579E-02 -.678E+01 0.369E+01 0.288E+01 0.694E+01 -.393E+01 -.279E+01 -.190E+00 0.242E+00 -.106E+00 -.541E-02 0.831E-02 -.223E-02 0.569E+00 0.385E+01 0.195E+00 -.480E+00 -.379E+01 -.245E+00 -.984E-01 -.898E-01 0.713E-01 0.464E-03 0.515E-02 0.152E-02 0.303E+02 -.167E+02 0.459E+01 -.329E+02 0.185E+02 -.365E+01 0.259E+01 -.183E+01 -.908E+00 0.738E-02 -.568E-02 -.276E-02 0.250E+01 0.598E+01 0.325E+01 -.221E+01 -.563E+01 -.292E+01 -.292E+00 -.358E+00 -.345E+00 0.482E-02 -.255E-03 -.851E-02 -.785E+01 0.679E+01 0.603E+01 0.102E+02 -.881E+01 -.650E+01 -.227E+01 0.201E+01 0.442E+00 -.109E-04 -.795E-03 0.721E-04 -.298E+01 -.113E+01 0.164E+01 0.295E+01 0.115E+01 -.164E+01 -.201E-01 0.273E-01 -.203E-01 -.509E-03 -.150E-02 -.952E-03 -.190E+02 -.312E+01 0.592E+01 0.215E+02 0.419E+01 -.684E+01 -.255E+01 -.107E+01 0.903E+00 0.144E-02 0.804E-03 -.136E-02 0.130E+01 0.344E+00 -.124E+01 -.123E+01 -.416E+00 0.127E+01 -.202E-01 0.628E-02 -.187E-01 0.746E-03 0.332E-02 0.200E-03 -.164E+01 -.171E+01 0.166E+01 0.157E+01 0.180E+01 -.169E+01 0.562E-02 0.389E-01 0.578E-01 0.120E-02 -.357E-02 -.151E-02 -.438E+01 -.446E+01 0.948E+00 0.437E+01 0.438E+01 -.978E+00 -.211E-01 0.106E+00 -.286E-01 -.100E-02 -.156E-02 -.298E-04 -.226E+01 -.146E+01 -.312E+01 0.227E+01 0.148E+01 0.310E+01 0.189E-02 0.510E-02 0.374E-01 -.637E-03 -.157E-02 0.154E-02 0.172E+01 -.766E+00 -.194E+01 -.172E+01 0.699E+00 0.194E+01 -.211E-01 0.249E-01 -.513E-02 0.264E-03 -.145E-02 0.678E-03 0.588E+01 0.653E+00 0.133E+00 -.587E+01 -.694E+00 -.122E+00 -.166E-01 0.221E-01 -.237E-01 0.902E-03 -.447E-03 -.749E-03 0.261E+01 0.204E+00 -.196E+01 -.262E+01 -.223E+00 0.192E+01 -.121E-01 -.266E-01 0.778E-02 0.170E-02 0.953E-03 0.405E-02 -.106E+01 -.543E+00 0.468E+00 0.106E+01 0.613E+00 -.478E+00 -.429E-02 -.295E-01 0.341E-02 -.892E-03 -.105E-02 -.102E-03 0.152E+01 -.138E+00 0.979E+00 -.154E+01 0.107E+00 -.100E+01 0.936E-02 0.157E-02 -.878E-02 0.540E-05 0.957E-03 -.326E-02 0.123E+01 -.141E+01 -.283E+01 -.128E+01 0.138E+01 0.277E+01 0.303E-01 0.354E-01 0.159E-01 0.181E-02 0.169E-02 0.126E-02 0.247E+01 0.334E+00 -.216E+01 -.243E+01 -.308E+00 0.211E+01 -.300E-01 -.337E-01 0.635E-02 0.152E-02 -.150E-02 0.198E-02 0.452E+01 -.171E+00 0.798E+00 -.448E+01 0.960E-01 -.728E+00 0.977E-02 0.340E-01 -.446E-01 0.437E-03 -.241E-03 0.142E-02 -.136E+01 0.365E+00 -.110E+01 0.145E+01 -.429E+00 0.115E+01 0.129E-01 0.838E-01 0.138E-01 -.312E-02 -.167E-02 0.120E-02 -.157E+01 -.168E+01 -.251E+01 0.153E+01 0.170E+01 0.249E+01 -.231E-01 -.483E-01 0.325E-01 -.138E-02 -.141E-02 0.154E-02 0.453E+01 -.937E+00 0.329E+01 -.449E+01 0.981E+00 -.330E+01 0.262E-01 -.349E-01 0.265E-01 0.359E-04 0.162E-02 -.149E-02 -.442E+01 0.154E+01 0.322E+01 0.443E+01 -.154E+01 -.318E+01 -.377E-01 -.415E-01 0.662E-02 0.303E-03 0.156E-02 -.197E-02 ----------------------------------------------------------------------------------------------- -.463E+00 -.143E+00 0.127E+01 0.000E+00 0.155E-14 0.311E-14 0.438E+00 0.130E+00 -.127E+01 0.112E-01 -.589E-02 -.482E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39227 12.40354 6.07810 -0.001081 -0.021295 -0.000696 14.49815 7.00829 9.68914 0.034558 0.038088 0.106008 6.75692 5.39508 5.11977 -0.029569 -0.007259 0.003841 1.93115 3.43350 11.64564 -0.033271 0.044544 -0.039030 4.41318 1.08637 5.33841 0.002531 0.001691 -0.035405 7.57457 2.85079 10.51516 0.096092 0.008659 0.026294 4.86633 -0.93943 12.01474 -0.040511 0.011368 -0.025530 10.03848 0.19546 6.72007 -0.008478 -0.028511 0.023278 -0.02725 8.53152 3.73817 -0.010167 -0.019622 0.037999 2.85089 5.41820 4.28259 0.001008 -0.009682 -0.027616 1.11208 7.53059 3.49584 0.064404 -0.020192 -0.024616 8.12347 7.82354 1.74681 -0.055688 0.046492 -0.020146 5.77240 1.64333 4.86482 -0.056752 0.003553 -0.008519 11.85917 12.48342 11.55559 0.045020 -0.060947 0.015450 1.83508 8.23197 0.26622 -0.056681 0.129978 0.031213 4.66511 8.69120 4.07441 -0.027975 0.031543 -0.058540 3.65493 7.38264 8.27640 0.013228 0.020203 0.018460 10.48081 8.94714 10.58791 -0.014335 -0.042840 -0.005715 14.29033 4.34432 5.35391 -0.006699 -0.018667 -0.012869 13.22461 2.80415 8.71033 -0.023812 -0.044501 -0.034101 10.59656 5.00911 6.13434 -0.003164 0.039858 -0.005988 11.87649 3.29309 2.31812 -0.005188 -0.028179 -0.035914 -0.06054 10.99824 9.85890 -0.025194 0.011271 -0.040618 11.25501 5.23434 10.94558 0.013225 -0.008533 -0.039082 12.23125 8.23223 6.88287 0.052102 -0.040991 0.026867 6.75788 9.72583 8.11218 0.106738 0.017916 0.068075 7.88818 6.73101 8.92948 -0.065785 -0.023542 0.008920 12.58691 -0.81184 2.99574 0.061740 0.011754 0.009293 8.03495 1.81127 3.02568 -0.026296 -0.042160 0.038686 ----------------------------------------------------------------------------------- total drift: -0.013589 -0.018553 -0.003243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9955023167 eV energy without entropy= -20.4076724113 energy(sigma->0) = -20.79955901 d Force = 0.8701785E-02[ 0.884E-02, 0.857E-02] d Energy = 0.8693152E-02 0.863E-05 d Force =-0.1331610E+00[-0.134E+00,-0.132E+00] d Ewald =-0.1331617E+00 0.706E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.646E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 173.8839 eigenvalue spectrum of G is686.3313686.3313644.3425194.7587 73.3575 73.3575 41.6115 38.3312 38.3312 30.8759 30.8759 6.8707 14.2535 24.3152 24.3152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1628046E-02 (-0.3217953E+00) number of electron 64.0000038 magnetization augmentation part -0.5552011 magnetization free energy = -0.209938718472E+02 energy without entropy= -0.204090890929E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1048546E+00 (-0.3049102E-01) number of electron 64.0000041 magnetization augmentation part -0.4372760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0249 0.0249 free energy = -0.210987264112E+02 energy without entropy= -0.205639110651E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) : 0.1019990E+00 (-0.2735387E-01) number of electron 64.0000039 magnetization augmentation part -0.5190014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0527 0.0852 0.0201 free energy = -0.209967273918E+02 energy without entropy= -0.204159918970E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1680580E-01 (-0.6791407E-02) number of electron 64.0000036 magnetization augmentation part -0.6235412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0793 0.1940 0.0253 0.0186 free energy = -0.210135331888E+02 energy without entropy= -0.204297840944E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 5) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1163411E-01 (-0.6684246E-02) number of electron 64.0000034 magnetization augmentation part -0.6012330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0792 0.2412 0.0359 0.0176 0.0222 free energy = -0.210018990836E+02 energy without entropy= -0.204052386988E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 6) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3751600E-03 (-0.3663723E-02) number of electron 64.0000041 magnetization augmentation part -0.4963247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1355 0.4930 0.1185 0.0285 0.0203 0.0171 free energy = -0.210022742436E+02 energy without entropy= -0.204401681251E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5859920E-03 (-0.2155372E-02) number of electron 64.0000038 magnetization augmentation part -0.5677355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1554 0.6397 0.1469 0.0804 0.0282 0.0203 0.0171 free energy = -0.210016882516E+02 energy without entropy= -0.204087538678E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 8) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) : 0.2350643E-03 (-0.1295403E-02) number of electron 64.0000036 magnetization augmentation part -0.5612824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1399 0.6539 0.1522 0.0843 0.0283 0.0171 0.0203 0.0231 free energy = -0.210014531873E+02 energy without entropy= -0.204124635404E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 9) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.1616431E-02 (-0.8233393E-03) number of electron 64.0000039 magnetization augmentation part -0.5407030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1419 0.6463 0.2052 0.1229 0.0773 0.0281 0.0203 0.0171 0.0177 free energy = -0.209998367559E+02 energy without entropy= -0.204191265135E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 10) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.2118682E-04 (-0.2604719E-03) number of electron 64.0000038 magnetization augmentation part -0.5499587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1715 0.5677 0.5677 0.1464 0.1035 0.0752 0.0281 0.0203 0.0171 0.0176 free energy = -0.209998155690E+02 energy without entropy= -0.204147227108E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1898047E-03 (-0.1260797E-03) number of electron 64.0000038 magnetization augmentation part -0.5508100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2127 0.7924 0.7924 0.1529 0.1357 0.0964 0.0744 0.0281 0.0203 0.0171 0.0176 free energy = -0.210000053737E+02 energy without entropy= -0.204150863769E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 12) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3995549E-04 (-0.1057814E-03) number of electron 64.0000038 magnetization augmentation part -0.5490593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2709 1.1249 1.1249 0.2306 0.1525 0.1078 0.0828 0.0736 0.0281 0.0203 0.0171 0.0176 free energy = -0.209999654182E+02 energy without entropy= -0.204159405905E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.7564035E-04 (-0.6057209E-04) number of electron 64.0000038 magnetization augmentation part -0.5501706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2884 1.3880 1.1456 0.2826 0.1621 0.1388 0.1055 0.0809 0.0736 0.0281 0.0203 0.0171 0.0176 free energy = -0.209998897779E+02 energy without entropy= -0.204147292570E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2004864E-05 (-0.3028568E-04) number of electron 64.0000038 magnetization augmentation part -0.5505075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3110 1.8477 1.0061 0.3972 0.2079 0.1488 0.1089 0.0918 0.0779 0.0734 0.0281 0.0203 0.0171 0.0176 free energy = -0.209998877730E+02 energy without entropy= -0.204149548602E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 15) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.8760340E-05 (-0.2525756E-04) number of electron 64.0000038 magnetization augmentation part -0.5515266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3199 2.0568 0.9619 0.5188 0.2288 0.1437 0.1437 0.1093 0.0837 0.0754 0.0729 0.0281 0.0203 0.0171 0.0176 free energy = -0.209998965334E+02 energy without entropy= -0.204143769192E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 16) --------------------------------------- eigenvalue-minimisations : 371 total energy-change (2. order) : 0.1208103E-04 (-0.8554780E-05) number of electron 64.0000038 magnetization augmentation part -0.5512905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3130 2.0993 0.9467 0.5473 0.2309 0.1575 0.1575 0.1372 0.1049 0.0826 0.0760 0.0723 0.0281 0.0203 0.0171 0.0176 free energy = -0.209998844523E+02 energy without entropy= -0.204145282920E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 17) --------------------------------------- eigenvalue-minimisations : 299 total energy-change (2. order) : 0.2073523E-05 (-0.4605975E-05) number of electron 64.0000038 magnetization augmentation part -0.5512905 magnetization free energy = -0.209998823788E+02 energy without entropy= -0.204146649463E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8004 2 -74.0075 3 -73.9863 4 -96.2180 5 -95.6688 6 -96.0967 7 -96.1030 8 -96.3187 9 -95.7283 10 -78.8802 11 -40.8493 12 -40.5290 13 -41.0588 14 -40.5950 15 -40.2389 16 -40.4953 17 -40.6119 18 -40.7085 19 -40.7305 20 -40.5957 21 -40.6803 22 -40.6189 23 -40.6339 24 -40.6753 25 -40.5098 26 -40.2900 27 -40.6468 28 -40.3638 29 -40.1381 E-fermi : -4.7858 XC(G=0): -3.4237 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6314 2.00000 2 -16.2707 2.00000 3 -16.2639 2.00000 4 -16.2163 2.00000 5 -12.5674 2.00000 6 -12.4409 2.00000 7 -11.7290 2.00000 8 -11.7214 2.00000 9 -11.6553 2.00000 10 -11.5993 2.00000 11 -7.2308 2.00000 12 -7.0710 2.00000 13 -5.2924 2.00200 14 -5.2223 2.00849 15 -5.1856 2.01604 16 -5.0899 2.05347 17 -5.0666 2.06328 18 -5.0402 2.07028 19 -5.0276 2.07084 20 -5.0159 2.06903 21 -4.9439 1.97506 22 -4.9342 1.94734 23 -4.9210 1.90249 24 -4.8888 1.75626 25 -4.8773 1.69142 26 -4.8684 1.63718 27 -4.8620 1.59568 28 -4.8509 1.51977 29 -4.8194 1.27986 30 -4.8116 1.21583 31 -4.8046 1.15831 32 -4.7970 1.09424 33 -4.7847 0.99064 34 -4.7639 0.81571 35 -4.7604 0.78706 36 -4.7470 0.67839 37 -4.7226 0.49326 38 -4.7097 0.40440 39 -4.6942 0.30723 40 -4.6872 0.26750 41 -4.6704 0.18120 42 -4.6564 0.11974 43 -4.6517 0.10169 44 -4.6346 0.04399 45 -4.6187 0.00283 46 -4.6026 -0.02818 47 -4.5712 -0.06227 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6313 2.00000 2 -16.2707 2.00000 3 -16.2639 2.00000 4 -16.2163 2.00000 5 -12.5674 2.00000 6 -12.4409 2.00000 7 -11.7290 2.00000 8 -11.7213 2.00000 9 -11.6553 2.00000 10 -11.5993 2.00000 11 -7.2307 2.00000 12 -7.0710 2.00000 13 -5.3048 2.00150 14 -5.2412 2.00591 15 -5.1439 2.02959 16 -5.1237 2.03803 17 -5.0770 2.05915 18 -5.0468 2.06915 19 -5.0341 2.07083 20 -4.9626 2.01703 21 -4.9444 1.97641 22 -4.9285 1.92875 23 -4.9177 1.88990 24 -4.8987 1.80680 25 -4.8706 1.65100 26 -4.8672 1.62922 27 -4.8476 1.49636 28 -4.8326 1.38385 29 -4.8238 1.31537 30 -4.8081 1.18682 31 -4.8007 1.12534 32 -4.7887 1.02432 33 -4.7788 0.94098 34 -4.7601 0.78433 35 -4.7552 0.74382 36 -4.7428 0.64537 37 -4.7322 0.56407 38 -4.7249 0.51001 39 -4.7085 0.39663 40 -4.6968 0.32306 41 -4.6768 0.21247 42 -4.6663 0.16210 43 -4.6340 0.04228 44 -4.6284 0.02659 45 -4.6131 -0.00914 46 -4.5993 -0.03330 47 -4.5898 -0.04591 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6313 2.00000 2 -16.2707 2.00000 3 -16.2639 2.00000 4 -16.2163 2.00000 5 -12.5674 2.00000 6 -12.4409 2.00000 7 -11.7290 2.00000 8 -11.7213 2.00000 9 -11.6554 2.00000 10 -11.5992 2.00000 11 -7.2308 2.00000 12 -7.0710 2.00000 13 -5.2856 2.00233 14 -5.2081 2.01098 15 -5.1662 2.02168 16 -5.1584 2.02428 17 -5.0846 2.05584 18 -5.0485 2.06877 19 -5.0215 2.07022 20 -4.9794 2.04298 21 -4.9507 1.99208 22 -4.9363 1.95381 23 -4.8989 1.80785 24 -4.8887 1.75554 25 -4.8809 1.71271 26 -4.8653 1.61736 27 -4.8538 1.54018 28 -4.8360 1.41053 29 -4.8305 1.36764 30 -4.8118 1.21744 31 -4.7982 1.10444 32 -4.7913 1.04652 33 -4.7791 0.94295 34 -4.7646 0.82141 35 -4.7484 0.68954 36 -4.7300 0.54742 37 -4.7281 0.53321 38 -4.7228 0.49459 39 -4.7085 0.39698 40 -4.6865 0.26328 41 -4.6756 0.20643 42 -4.6659 0.16014 43 -4.6406 0.06264 44 -4.6308 0.03319 45 -4.6229 0.01262 46 -4.6177 0.00050 47 -4.5647 -0.06579 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6312 2.00000 2 -16.2707 2.00000 3 -16.2639 2.00000 4 -16.2163 2.00000 5 -12.5674 2.00000 6 -12.4409 2.00000 7 -11.7290 2.00000 8 -11.7213 2.00000 9 -11.6554 2.00000 10 -11.5993 2.00000 11 -7.2307 2.00000 12 -7.0709 2.00000 13 -5.2911 2.00205 14 -5.2395 2.00611 15 -5.1763 2.01859 16 -5.1329 2.03405 17 -5.0760 2.05957 18 -5.0436 2.06976 19 -5.0109 2.06746 20 -4.9879 2.05235 21 -4.9470 1.98309 22 -4.9287 1.92950 23 -4.9015 1.82023 24 -4.8787 1.69990 25 -4.8649 1.61478 26 -4.8576 1.56638 27 -4.8475 1.49545 28 -4.8250 1.32445 29 -4.8171 1.26074 30 -4.8076 1.18273 31 -4.7997 1.11675 32 -4.7860 1.00181 33 -4.7832 0.97786 34 -4.7694 0.86171 35 -4.7634 0.81177 36 -4.7406 0.62820 37 -4.7367 0.59799 38 -4.7196 0.47248 39 -4.7134 0.42934 40 -4.7058 0.37935 41 -4.6781 0.21874 42 -4.6668 0.16456 43 -4.6427 0.06944 44 -4.6319 0.03637 45 -4.6299 0.03075 46 -4.5914 -0.04393 47 -4.5725 -0.06143 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.463 total augmentation occupancy for first ion, spin component: 1 2.701 -0.324 -0.012 -0.011 0.016 0.001 0.002 -0.003 -0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000 -0.012 0.010 1.017 0.027 0.013 -0.001 -0.001 -0.000 -0.011 0.008 0.027 1.001 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.013 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -241.28640 -188.44599 -341.91319 -37.85059 -12.60068 3.58617 Hartree 327.30603 389.41943 261.52008 -26.35184 -11.52029 11.72365 E(xc) -193.35228 -193.24761 -193.37034 0.01608 -0.06921 -0.01393 Local -720.79071 -833.59530 -542.37992 68.20181 24.79192 -6.93903 n-local 173.49763 167.75846 164.04873 -1.78583 0.01527 -3.88485 augment -34.80987 -33.51299 -32.47520 0.38154 0.03500 1.02106 Kinetic 668.39323 668.24363 665.07205 -2.95965 0.74641 -5.26619 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.5730848 -17.9110774 -14.0284971 -0.3484820 1.3984152 0.2268802 in kB -11.5513164 -13.2855195 -10.4056204 -0.2584861 1.0372727 0.1682881 external PRESSURE = -11.7474854 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.114E+02 -.486E+00 -.447E+01 -.116E+02 0.710E+00 0.459E+01 0.128E+00 -.249E+00 -.121E+00 0.637E-02 0.556E-03 0.523E-03 0.975E+01 -.159E+01 -.373E+01 -.991E+01 0.170E+01 0.349E+01 0.158E+00 -.568E-01 0.327E+00 0.210E-01 -.626E-02 0.194E-02 -.286E+02 -.853E+01 -.934E+00 0.285E+02 0.884E+01 0.825E+00 0.109E-01 -.327E+00 0.116E+00 -.742E-02 0.502E-02 -.448E-02 0.142E+01 0.592E+01 0.331E+01 -.156E+01 -.588E+01 -.310E+01 0.113E+00 -.290E-02 -.245E+00 -.556E-02 0.643E-02 -.759E-03 0.598E+01 0.166E+02 -.750E+01 -.876E+01 -.182E+02 0.917E+01 0.278E+01 0.164E+01 -.171E+01 -.487E-02 0.269E-03 0.133E-03 -.655E+01 -.176E+01 -.459E+01 0.658E+01 0.176E+01 0.439E+01 0.529E-01 -.185E-01 0.222E+00 -.371E-02 0.351E-02 0.508E-02 -.673E+01 0.378E+01 0.287E+01 0.687E+01 -.403E+01 -.277E+01 -.165E+00 0.279E+00 -.126E+00 -.808E-02 -.393E-02 -.101E-02 0.631E+00 0.384E+01 0.246E+00 -.541E+00 -.378E+01 -.318E+00 -.103E+00 -.886E-01 0.109E+00 0.301E-02 0.997E-03 -.398E-02 0.301E+02 -.166E+02 0.464E+01 -.327E+02 0.184E+02 -.367E+01 0.260E+01 -.183E+01 -.947E+00 0.320E-02 -.296E-02 -.121E-02 0.276E+01 0.578E+01 0.326E+01 -.248E+01 -.542E+01 -.295E+01 -.263E+00 -.375E+00 -.347E+00 -.773E-02 0.277E-02 0.180E-02 -.782E+01 0.695E+01 0.593E+01 0.101E+02 -.896E+01 -.638E+01 -.225E+01 0.201E+01 0.435E+00 0.109E-02 -.123E-02 0.201E-03 -.299E+01 -.112E+01 0.164E+01 0.295E+01 0.114E+01 -.164E+01 -.201E-01 0.272E-01 -.202E-01 -.657E-03 -.904E-03 0.900E-03 -.190E+02 -.299E+01 0.596E+01 0.215E+02 0.406E+01 -.688E+01 -.256E+01 -.106E+01 0.911E+00 -.404E-02 0.150E-04 0.618E-03 0.129E+01 0.314E+00 -.133E+01 -.123E+01 -.386E+00 0.134E+01 -.211E-01 0.638E-02 -.208E-01 0.281E-02 0.282E-02 0.365E-02 -.163E+01 -.167E+01 0.172E+01 0.156E+01 0.177E+01 -.173E+01 0.505E-02 0.396E-01 0.596E-01 -.347E-03 -.227E-02 -.286E-02 -.439E+01 -.451E+01 0.951E+00 0.438E+01 0.443E+01 -.980E+00 -.209E-01 0.105E+00 -.284E-01 -.931E-03 -.333E-03 0.522E-03 -.226E+01 -.146E+01 -.314E+01 0.227E+01 0.147E+01 0.311E+01 0.193E-02 0.522E-02 0.372E-01 -.204E-02 -.162E-03 0.102E-02 0.177E+01 -.739E+00 -.196E+01 -.176E+01 0.673E+00 0.196E+01 -.210E-01 0.249E-01 -.528E-02 0.451E-03 -.103E-02 0.187E-02 0.586E+01 0.637E+00 0.128E+00 -.586E+01 -.679E+00 -.122E+00 -.170E-01 0.220E-01 -.245E-01 0.145E-02 0.633E-03 -.593E-03 0.259E+01 0.148E+00 -.195E+01 -.260E+01 -.174E+00 0.192E+01 -.112E-01 -.266E-01 0.893E-02 0.279E-02 0.190E-02 0.107E-02 -.108E+01 -.571E+00 0.459E+00 0.108E+01 0.633E+00 -.470E+00 -.439E-02 -.307E-01 0.328E-02 0.156E-02 0.807E-03 -.158E-02 0.154E+01 -.125E+00 0.101E+01 -.155E+01 0.100E+00 -.103E+01 0.979E-02 0.185E-02 -.817E-02 0.126E-02 -.259E-03 -.166E-02 0.119E+01 -.149E+01 -.283E+01 -.125E+01 0.145E+01 0.277E+01 0.299E-01 0.342E-01 0.156E-01 0.264E-02 -.474E-03 0.105E-02 0.255E+01 0.394E+00 -.217E+01 -.250E+01 -.358E+00 0.212E+01 -.274E-01 -.318E-01 0.659E-02 0.254E-02 -.212E-02 0.260E-02 0.456E+01 -.143E+00 0.875E+00 -.451E+01 0.713E-01 -.793E+00 0.104E-01 0.345E-01 -.434E-01 0.275E-02 -.171E-02 -.125E-02 -.134E+01 0.406E+00 -.108E+01 0.144E+01 -.468E+00 0.114E+01 0.127E-01 0.839E-01 0.134E-01 -.432E-02 -.162E-02 -.214E-03 -.156E+01 -.166E+01 -.252E+01 0.152E+01 0.168E+01 0.249E+01 -.228E-01 -.479E-01 0.321E-01 -.313E-02 0.274E-03 -.139E-03 0.457E+01 -.966E+00 0.329E+01 -.453E+01 0.101E+01 -.330E+01 0.270E-01 -.355E-01 0.262E-01 0.729E-03 0.121E-02 -.144E-02 -.448E+01 0.156E+01 0.322E+01 0.448E+01 -.156E+01 -.319E+01 -.384E-01 -.411E-01 0.602E-02 0.111E-02 0.108E-02 -.125E-02 ----------------------------------------------------------------------------------------------- -.409E+00 -.105E+00 0.131E+01 0.240E-13 0.289E-14 0.133E-13 0.399E+00 0.867E-01 -.132E+01 0.188E-02 0.301E-02 0.556E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39043 12.40121 6.08032 -0.003642 -0.023252 -0.001108 14.49022 7.02683 9.68468 0.015761 0.045214 0.096403 6.75615 5.39028 5.11685 -0.035050 -0.008543 0.002791 1.92318 3.44476 11.64924 -0.029296 0.040746 -0.039945 4.41715 1.09213 5.33803 -0.004087 0.006555 -0.034088 7.56520 2.82727 10.51779 0.081922 -0.013748 0.031305 4.85858 -0.93157 12.01325 -0.029093 0.025382 -0.029396 10.04595 0.20106 6.73756 -0.009757 -0.029042 0.032386 -0.02595 8.54087 3.73426 0.006567 -0.024266 0.027387 2.85917 5.41273 4.27992 0.009595 -0.010689 -0.028024 1.10929 7.53217 3.49560 0.046492 -0.007925 -0.020478 8.11902 7.82708 1.74540 -0.056366 0.045778 -0.018635 5.77795 1.64072 4.86138 -0.046311 0.005538 -0.010669 11.85522 12.47625 11.53587 0.042466 -0.062683 0.001947 1.83083 8.24507 0.27697 -0.057443 0.134498 0.042400 4.66635 8.68197 4.06940 -0.028037 0.023841 -0.057147 3.65609 7.38416 8.26965 0.014542 0.019877 0.017534 10.47998 8.94600 10.58550 -0.012223 -0.042383 -0.006741 14.28730 4.34412 5.34076 -0.012126 -0.019197 -0.019193 13.23495 2.79496 8.72624 -0.024565 -0.049889 -0.025172 10.59552 4.99861 6.12739 -0.004917 0.031847 -0.008713 11.87721 3.30072 2.32854 -0.000891 -0.022967 -0.026358 -0.06453 10.98852 9.85839 -0.028324 0.000741 -0.040945 11.26781 5.24323 10.94403 0.027816 0.003407 -0.040418 12.23338 8.23625 6.89171 0.059632 -0.038116 0.037552 6.76376 9.72805 8.11175 0.106593 0.021261 0.066976 7.88852 6.72133 8.93285 -0.064101 -0.020822 0.007385 12.59095 -0.81318 2.99394 0.065418 0.008665 0.009638 8.02971 1.80733 3.02968 -0.030575 -0.039828 0.033326 ----------------------------------------------------------------------------------- total drift: -0.008108 -0.014892 -0.007234 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9998823788 eV energy without entropy= -20.4146649463 energy(sigma->0) = -20.80480990 d Force = 0.4442976E-02[ 0.591E-02, 0.298E-02] d Energy = 0.4380062E-02 0.629E-04 d Force =-0.2696578E+00[-0.281E+00,-0.259E+00] d Ewald =-0.2696525E+00-0.538E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.616E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 148.7817 eigenvalue spectrum of G is661.8181508.7076508.7076194.1307 49.6084 49.6084 51.0512 51.0512 6.5598 13.2546 27.1694 27.1694 23.4065 29.7410 29.7410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4720428E-01 (-0.7823819E+00) number of electron 64.0000049 magnetization augmentation part -0.5532732 magnetization free energy = -0.209526801763E+02 energy without entropy= -0.203629090992E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6575810E-01 (-0.2841330E-01) number of electron 64.0000050 magnetization augmentation part -0.4607234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0318 0.0318 free energy = -0.210184382804E+02 energy without entropy= -0.204799908779E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.4470006E-01 (-0.1928540E-01) number of electron 64.0000051 magnetization augmentation part -0.5397875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0748 0.1299 0.0198 free energy = -0.209737382214E+02 energy without entropy= -0.204031040869E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 4) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.7602928E-02 (-0.9732251E-02) number of electron 64.0000047 magnetization augmentation part -0.6461836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0845 0.2078 0.0274 0.0183 free energy = -0.209813411490E+02 energy without entropy= -0.203862921534E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 5) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1128880E-01 (-0.7010382E-02) number of electron 64.0000048 magnetization augmentation part -0.5694192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0969 0.2923 0.0542 0.0180 0.0231 free energy = -0.209700523533E+02 energy without entropy= -0.203685823055E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 6) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.6361027E-02 (-0.5821088E-02) number of electron 64.0000054 magnetization augmentation part -0.4552127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1196 0.4417 0.0901 0.0290 0.0200 0.0171 free energy = -0.209764133808E+02 energy without entropy= -0.204204187979E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9803412E-02 (-0.4196481E-02) number of electron 64.0000049 magnetization augmentation part -0.5607956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1377 0.5376 0.1467 0.0771 0.0279 0.0198 0.0172 free energy = -0.209666099686E+02 energy without entropy= -0.203764707955E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 8) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4370445E-02 (-0.2014692E-02) number of electron 64.0000045 magnetization augmentation part -0.5766175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1258 0.5529 0.1642 0.0790 0.0279 0.0171 0.0198 0.0196 free energy = -0.209709804137E+02 energy without entropy= -0.203746805810E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 9) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.4951980E-02 (-0.1571138E-02) number of electron 64.0000050 magnetization augmentation part -0.5466031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1340 0.5078 0.2845 0.1218 0.0756 0.0279 0.0197 0.0172 0.0172 free energy = -0.209660284336E+02 energy without entropy= -0.203809721615E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9338429E-03 (-0.3874975E-03) number of electron 64.0000049 magnetization augmentation part -0.5511086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1610 0.5074 0.5074 0.1616 0.1157 0.0751 0.0279 0.0197 0.0172 0.0172 free energy = -0.209669622765E+02 energy without entropy= -0.203777102977E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 11) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.2520615E-03 (-0.2333736E-03) number of electron 64.0000050 magnetization augmentation part -0.5468352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2157 0.7909 0.7909 0.1963 0.1297 0.0926 0.0747 0.0279 0.0197 0.0172 0.0172 free energy = -0.209672143379E+02 energy without entropy= -0.203810458664E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2365344E-05 (-0.2123943E-03) number of electron 64.0000050 magnetization augmentation part -0.5504946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2718 1.1339 1.1339 0.2145 0.1599 0.1148 0.0769 0.0743 0.0279 0.0197 0.0172 0.0172 free energy = -0.209672119726E+02 energy without entropy= -0.203779782479E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 13) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) : 0.2539666E-03 (-0.1060550E-03) number of electron 64.0000050 magnetization augmentation part -0.5492993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3063 1.6091 1.0615 0.2854 0.2319 0.1440 0.1118 0.0767 0.0732 0.0279 0.0197 0.0172 0.0172 free energy = -0.209669580060E+02 energy without entropy= -0.203787621855E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7098773E-04 (-0.7206704E-04) number of electron 64.0000050 magnetization augmentation part -0.5505849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3363 2.1236 0.9358 0.4713 0.2257 0.1425 0.1308 0.1108 0.0765 0.0733 0.0279 0.0197 0.0172 0.0172 free energy = -0.209670289937E+02 energy without entropy= -0.203787052173E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.4910412E-05 (-0.4115654E-04) number of electron 64.0000049 magnetization augmentation part -0.5522513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3323 2.2367 0.9019 0.5259 0.2293 0.1528 0.1528 0.1162 0.1040 0.0766 0.0733 0.0279 0.0197 0.0172 0.0172 free energy = -0.209670240833E+02 energy without entropy= -0.203779846054E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 16) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2162580E-05 (-0.3104513E-04) number of electron 64.0000049 magnetization augmentation part -0.5514476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3427 2.3412 0.7967 0.6900 0.3767 0.2189 0.1536 0.1294 0.1103 0.0911 0.0767 0.0733 0.0279 0.0197 0.0172 0.0172 free energy = -0.209670262459E+02 energy without entropy= -0.203787673391E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 17) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.1653603E-04 (-0.1364151E-04) number of electron 64.0000049 magnetization augmentation part -0.5517216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3539 2.4216 0.8607 0.8607 0.4491 0.2186 0.1562 0.1454 0.0279 0.0197 0.0172 0.0172 0.1235 0.1092 0.0733 0.0767 0.0859 free energy = -0.209670427819E+02 energy without entropy= -0.203785077088E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 18) --------------------------------------- eigenvalue-minimisations : 266 total energy-change (2. order) : 0.2251649E-04 (-0.4571876E-05) number of electron 64.0000049 magnetization augmentation part -0.5508848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3571 2.4539 0.9104 0.9104 0.4656 0.2699 0.2294 0.1473 0.1473 0.0279 0.0197 0.0172 0.0172 0.1153 0.1058 0.0733 0.0767 0.0843 free energy = -0.209670202654E+02 energy without entropy= -0.203788243139E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 19) --------------------------------------- eigenvalue-minimisations : 288 total energy-change (2. order) :-0.6113953E-05 (-0.3037606E-05) number of electron 64.0000049 magnetization augmentation part -0.5508848 magnetization free energy = -0.209670263794E+02 energy without entropy= -0.203785279431E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7985 2 -74.0063 3 -73.9854 4 -96.2167 5 -95.6633 6 -96.0920 7 -96.1018 8 -96.3179 9 -95.7364 10 -78.8795 11 -40.8460 12 -40.5302 13 -41.0561 14 -40.5945 15 -40.2391 16 -40.4959 17 -40.6172 18 -40.7032 19 -40.7302 20 -40.5964 21 -40.6812 22 -40.6222 23 -40.6285 24 -40.6726 25 -40.5103 26 -40.3044 27 -40.6509 28 -40.3621 29 -40.1393 E-fermi : -4.7856 XC(G=0): -3.4244 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6309 2.00000 2 -16.2706 2.00000 3 -16.2635 2.00000 4 -16.2158 2.00000 5 -12.5642 2.00000 6 -12.4425 2.00000 7 -11.7289 2.00000 8 -11.7223 2.00000 9 -11.6540 2.00000 10 -11.5967 2.00000 11 -7.2276 2.00000 12 -7.0740 2.00000 13 -5.2925 2.00198 14 -5.2237 2.00824 15 -5.1806 2.01732 16 -5.0890 2.05377 17 -5.0637 2.06423 18 -5.0388 2.07042 19 -5.0276 2.07085 20 -5.0139 2.06854 21 -4.9429 1.97306 22 -4.9335 1.94570 23 -4.9207 1.90201 24 -4.8891 1.75897 25 -4.8776 1.69496 26 -4.8670 1.62972 27 -4.8607 1.58843 28 -4.8514 1.52509 29 -4.8203 1.28870 30 -4.8125 1.22560 31 -4.8038 1.15373 32 -4.7965 1.09206 33 -4.7847 0.99257 34 -4.7628 0.80844 35 -4.7604 0.78907 36 -4.7474 0.68336 37 -4.7224 0.49338 38 -4.7099 0.40733 39 -4.6961 0.32007 40 -4.6878 0.27232 41 -4.6710 0.18512 42 -4.6556 0.11755 43 -4.6516 0.10199 44 -4.6347 0.04508 45 -4.6176 0.00088 46 -4.6038 -0.02590 47 -4.5687 -0.06361 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6308 2.00000 2 -16.2706 2.00000 3 -16.2635 2.00000 4 -16.2158 2.00000 5 -12.5642 2.00000 6 -12.4425 2.00000 7 -11.7288 2.00000 8 -11.7223 2.00000 9 -11.6540 2.00000 10 -11.5968 2.00000 11 -7.2275 2.00000 12 -7.0740 2.00000 13 -5.3037 2.00153 14 -5.2406 2.00596 15 -5.1438 2.02956 16 -5.1210 2.03911 17 -5.0760 2.05947 18 -5.0469 2.06908 19 -5.0339 2.07083 20 -4.9610 2.01434 21 -4.9448 1.97802 22 -4.9268 1.92394 23 -4.9161 1.88445 24 -4.8966 1.79773 25 -4.8703 1.65061 26 -4.8675 1.63289 27 -4.8476 1.49788 28 -4.8318 1.37980 29 -4.8230 1.31050 30 -4.8072 1.18129 31 -4.7996 1.11805 32 -4.7879 1.01952 33 -4.7787 0.94204 34 -4.7611 0.79461 35 -4.7546 0.74104 36 -4.7433 0.65089 37 -4.7312 0.55766 38 -4.7252 0.51379 39 -4.7087 0.39962 40 -4.6965 0.32267 41 -4.6766 0.21266 42 -4.6666 0.16456 43 -4.6379 0.05492 44 -4.6280 0.02612 45 -4.6124 -0.01014 46 -4.5978 -0.03509 47 -4.5905 -0.04480 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6308 2.00000 2 -16.2706 2.00000 3 -16.2635 2.00000 4 -16.2158 2.00000 5 -12.5642 2.00000 6 -12.4425 2.00000 7 -11.7289 2.00000 8 -11.7223 2.00000 9 -11.6540 2.00000 10 -11.5967 2.00000 11 -7.2276 2.00000 12 -7.0740 2.00000 13 -5.2848 2.00236 14 -5.2087 2.01081 15 -5.1680 2.02102 16 -5.1534 2.02595 17 -5.0836 2.05621 18 -5.0461 2.06924 19 -5.0181 2.06962 20 -4.9797 2.04363 21 -4.9493 1.98932 22 -4.9357 1.95245 23 -4.8984 1.80643 24 -4.8891 1.75922 25 -4.8799 1.70841 26 -4.8657 1.62110 27 -4.8516 1.52630 28 -4.8368 1.41822 29 -4.8310 1.37368 30 -4.8113 1.21544 31 -4.7983 1.10725 32 -4.7919 1.05306 33 -4.7786 0.94068 34 -4.7642 0.81996 35 -4.7474 0.68293 36 -4.7304 0.55177 37 -4.7284 0.53715 38 -4.7218 0.48941 39 -4.7080 0.39519 40 -4.6868 0.26635 41 -4.6767 0.21297 42 -4.6663 0.16325 43 -4.6410 0.06460 44 -4.6310 0.03433 45 -4.6234 0.01440 46 -4.6169 -0.00063 47 -4.5661 -0.06501 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6307 2.00000 2 -16.2706 2.00000 3 -16.2635 2.00000 4 -16.2158 2.00000 5 -12.5641 2.00000 6 -12.4424 2.00000 7 -11.7288 2.00000 8 -11.7223 2.00000 9 -11.6541 2.00000 10 -11.5968 2.00000 11 -7.2275 2.00000 12 -7.0739 2.00000 13 -5.2905 2.00208 14 -5.2366 2.00645 15 -5.1780 2.01803 16 -5.1317 2.03446 17 -5.0757 2.05957 18 -5.0418 2.07001 19 -5.0098 2.06711 20 -4.9888 2.05338 21 -4.9449 1.97831 22 -4.9273 1.92552 23 -4.9005 1.81658 24 -4.8784 1.69920 25 -4.8647 1.61524 26 -4.8564 1.55960 27 -4.8464 1.48905 28 -4.8242 1.32013 29 -4.8155 1.24997 30 -4.8065 1.17578 31 -4.7998 1.11960 32 -4.7860 1.00384 33 -4.7830 0.97785 34 -4.7692 0.86147 35 -4.7633 0.81285 36 -4.7403 0.62738 37 -4.7366 0.59894 38 -4.7190 0.46973 39 -4.7139 0.43428 40 -4.7061 0.38242 41 -4.6769 0.21386 42 -4.6661 0.16227 43 -4.6412 0.06531 44 -4.6351 0.04616 45 -4.6302 0.03219 46 -4.5937 -0.04074 47 -4.5729 -0.06102 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462 total augmentation occupancy for first ion, spin component: 1 2.702 -0.324 -0.013 -0.012 0.016 0.001 0.001 -0.003 -0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000 -0.013 0.010 1.016 0.026 0.013 -0.001 -0.001 -0.000 -0.012 0.008 0.026 1.002 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.013 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.61670 -189.35700 -342.16092 -37.96480 -12.57023 3.21892 Hartree 327.95208 388.62989 261.25497 -26.35199 -11.42111 11.29724 E(xc) -193.35353 -193.24657 -193.36797 0.01485 -0.06762 -0.01249 Local -722.12464 -831.77948 -541.95403 68.34441 24.73761 -6.11574 n-local 173.47056 167.74363 164.07855 -1.80813 -0.01582 -3.89586 augment -34.79961 -33.50546 -32.48138 0.38826 0.04359 1.02594 Kinetic 668.52704 668.13359 665.14000 -2.93427 0.65274 -5.32431 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4755087 -17.9121212 -14.0214901 -0.3116685 1.3591606 0.1937115 in kB -11.4789394 -13.2862937 -10.4004229 -0.2311797 1.0081557 0.1436853 external PRESSURE = -11.7218854 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+02 -.241E+00 -.452E+01 -.117E+02 0.456E+00 0.466E+01 0.137E+00 -.234E+00 -.140E+00 -.789E-02 -.242E-03 -.816E-02 0.974E+01 -.171E+01 -.388E+01 -.987E+01 0.178E+01 0.367E+01 0.158E+00 -.281E-01 0.310E+00 -.142E-01 0.596E-02 -.653E-02 -.284E+02 -.858E+01 -.859E+00 0.283E+02 0.890E+01 0.743E+00 0.310E-01 -.330E+00 0.112E+00 0.870E-02 -.672E-02 0.548E-02 0.158E+01 0.592E+01 0.357E+01 -.175E+01 -.588E+01 -.340E+01 0.155E+00 0.788E-02 -.205E+00 0.959E-03 -.647E-03 0.335E-02 0.604E+01 0.166E+02 -.764E+01 -.884E+01 -.182E+02 0.933E+01 0.278E+01 0.163E+01 -.172E+01 0.900E-02 -.296E-03 0.460E-03 -.659E+01 -.174E+01 -.456E+01 0.663E+01 0.177E+01 0.436E+01 0.280E-01 -.589E-01 0.239E+00 0.139E-02 -.191E-02 -.622E-02 -.670E+01 0.386E+01 0.302E+01 0.679E+01 -.414E+01 -.295E+01 -.105E+00 0.320E+00 -.965E-01 0.868E-02 -.350E-02 0.358E-02 0.444E+00 0.396E+01 0.154E+00 -.374E+00 -.395E+01 -.190E+00 -.597E-01 -.639E-02 0.559E-01 -.204E-02 -.291E-02 -.211E-02 0.301E+02 -.167E+02 0.476E+01 -.326E+02 0.186E+02 -.382E+01 0.260E+01 -.191E+01 -.910E+00 -.877E-02 0.871E-02 -.419E-02 0.263E+01 0.564E+01 0.311E+01 -.236E+01 -.527E+01 -.278E+01 -.273E+00 -.377E+00 -.362E+00 0.249E-02 -.264E-02 0.143E-02 -.774E+01 0.695E+01 0.587E+01 0.100E+02 -.896E+01 -.631E+01 -.224E+01 0.201E+01 0.423E+00 -.922E-03 0.392E-03 -.112E-02 -.300E+01 -.113E+01 0.166E+01 0.296E+01 0.115E+01 -.166E+01 -.204E-01 0.277E-01 -.202E-01 0.125E-02 0.230E-02 -.206E-02 -.190E+02 -.296E+01 0.596E+01 0.215E+02 0.402E+01 -.688E+01 -.256E+01 -.105E+01 0.914E+00 0.384E-02 -.112E-02 -.976E-04 0.123E+01 0.367E+00 -.130E+01 -.117E+01 -.430E+00 0.132E+01 -.217E-01 0.578E-02 -.210E-01 -.857E-03 -.403E-02 0.133E-03 -.163E+01 -.170E+01 0.176E+01 0.157E+01 0.179E+01 -.178E+01 0.337E-02 0.365E-01 0.586E-01 -.133E-02 0.174E-02 -.341E-03 -.435E+01 -.449E+01 0.916E+00 0.434E+01 0.441E+01 -.948E+00 -.208E-01 0.106E+00 -.291E-01 0.708E-03 0.868E-03 -.493E-03 -.222E+01 -.146E+01 -.316E+01 0.224E+01 0.149E+01 0.314E+01 0.240E-02 0.619E-02 0.368E-01 0.720E-03 -.172E-03 0.937E-03 0.172E+01 -.737E+00 -.192E+01 -.171E+01 0.672E+00 0.193E+01 -.214E-01 0.256E-01 -.504E-02 0.401E-04 0.816E-03 -.935E-03 0.585E+01 0.639E+00 0.117E+00 -.584E+01 -.680E+00 -.112E+00 -.169E-01 0.224E-01 -.243E-01 0.174E-03 -.268E-03 0.712E-03 0.255E+01 0.215E+00 -.198E+01 -.257E+01 -.238E+00 0.194E+01 -.116E-01 -.267E-01 0.850E-02 -.209E-02 -.123E-02 -.274E-03 -.109E+01 -.586E+00 0.428E+00 0.109E+01 0.649E+00 -.442E+00 -.432E-02 -.309E-01 0.330E-02 -.101E-02 -.151E-05 0.207E-02 0.151E+01 -.118E+00 0.102E+01 -.152E+01 0.973E-01 -.105E+01 0.976E-02 0.164E-02 -.870E-02 -.677E-03 -.265E-02 -.275E-04 0.119E+01 -.147E+01 -.279E+01 -.125E+01 0.144E+01 0.274E+01 0.304E-01 0.342E-01 0.163E-01 -.283E-02 -.157E-02 0.734E-03 0.247E+01 0.324E+00 -.214E+01 -.241E+01 -.301E+00 0.210E+01 -.280E-01 -.327E-01 0.696E-02 -.431E-03 0.351E-02 -.209E-02 0.455E+01 -.230E+00 0.850E+00 -.450E+01 0.145E+00 -.771E+00 0.112E-01 0.331E-01 -.433E-01 -.112E-02 0.262E-02 0.195E-02 -.142E+01 0.306E+00 -.110E+01 0.150E+01 -.394E+00 0.116E+01 0.107E-01 0.809E-01 0.150E-01 0.410E-02 0.864E-03 0.116E-02 -.158E+01 -.166E+01 -.253E+01 0.153E+01 0.169E+01 0.250E+01 -.234E-01 -.455E-01 0.312E-01 0.149E-02 0.163E-02 0.942E-03 0.448E+01 -.897E+00 0.328E+01 -.445E+01 0.946E+00 -.329E+01 0.251E-01 -.341E-01 0.273E-01 -.711E-03 -.963E-03 -.579E-03 -.447E+01 0.156E+01 0.325E+01 0.448E+01 -.156E+01 -.322E+01 -.380E-01 -.418E-01 0.663E-02 0.164E-03 -.305E-02 0.171E-02 ----------------------------------------------------------------------------------------------- -.531E+00 -.140E+00 0.133E+01 0.293E-13 0.355E-14 -.400E-14 0.537E+00 0.144E+00 -.132E+01 -.112E-02 -.450E-02 -.106E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39622 12.41675 6.06933 -0.001183 -0.019137 -0.008093 14.48920 7.01878 9.66096 0.016992 0.054451 0.091540 6.77283 5.38900 5.10938 -0.026302 -0.010566 0.001319 1.93789 3.43508 11.67460 -0.013301 0.046056 -0.025828 4.42308 1.09214 5.34394 -0.004976 0.000564 -0.031537 7.53874 2.82265 10.50320 0.072762 -0.025188 0.037222 4.88685 -0.94279 12.04312 -0.012488 0.040480 -0.026226 10.04641 0.22789 6.72390 0.008078 -0.001743 0.018039 -0.02740 8.53887 3.72856 0.028356 -0.047575 0.020141 2.86196 5.41297 4.28105 0.003529 -0.011909 -0.032628 1.10674 7.52549 3.49569 0.029011 0.003513 -0.013136 8.13311 7.81822 1.74745 -0.057726 0.046961 -0.019878 5.78447 1.63769 4.86556 -0.047514 0.005770 -0.012904 11.83359 12.50096 11.53454 0.039612 -0.061698 -0.000149 1.84176 8.20301 0.27009 -0.067885 0.121859 0.042190 4.67321 8.68032 4.07698 -0.028804 0.027286 -0.060790 3.65801 7.39521 8.26161 0.020205 0.026910 0.015589 10.48443 8.96075 10.59187 -0.014567 -0.038593 -0.004517 14.28766 4.35407 5.34894 -0.010853 -0.018991 -0.018968 13.23738 2.79958 8.73873 -0.030811 -0.050770 -0.024006 10.60181 4.99969 6.12681 -0.005389 0.032829 -0.009232 11.87479 3.31173 2.32505 -0.004257 -0.021934 -0.034070 -0.06481 10.98869 9.87321 -0.026751 -0.001796 -0.038029 11.25260 5.22935 10.95730 0.023865 -0.006818 -0.034491 12.21816 8.23061 6.87966 0.063355 -0.049355 0.036726 6.73381 9.70461 8.09709 0.091208 -0.006219 0.074649 7.89718 6.72687 8.93129 -0.069437 -0.006148 0.001963 12.56809 -0.80958 2.99358 0.055742 0.013948 0.016391 8.03163 1.82030 3.02346 -0.030469 -0.042187 0.038713 ----------------------------------------------------------------------------------- total drift: 0.005000 -0.001071 0.000409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9670263794 eV energy without entropy= -20.3785279431 energy(sigma->0) = -20.77086023 d Force =-0.3273855E-01[-0.304E-01,-0.351E-01] d Energy =-0.3285600E-01 0.117E-03 d Force = 0.4890164E+00[ 0.465E+00, 0.513E+00] d Ewald = 0.4890268E+00-0.104E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.590E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 157.4658 eigenvalue spectrum of G is750.9431750.9431369.3487139.5215 53.3622 48.3269 48.3269 41.4728 41.4728 6.0690 12.2479 23.7670 23.7670 29.1088 23.3086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.7351904E-02 (-0.4958404E+00) number of electron 64.0000056 magnetization augmentation part -0.5534903 magnetization free energy = -0.209596683610E+02 energy without entropy= -0.203713660353E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.8439134E-01 (-0.2864897E-01) number of electron 64.0000072 magnetization augmentation part -0.4189025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0225 0.0225 free energy = -0.210440596971E+02 energy without entropy= -0.205399780879E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) : 0.8822895E-01 (-0.2254637E-01) number of electron 64.0000056 magnetization augmentation part -0.5361033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0930 0.1665 0.0196 free energy = -0.209558307466E+02 energy without entropy= -0.203693004136E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 4) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.2578418E-01 (-0.6078386E-02) number of electron 64.0000049 magnetization augmentation part -0.6594630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1070 0.2809 0.0217 0.0183 free energy = -0.209816149232E+02 energy without entropy= -0.203696232493E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1445615E-01 (-0.6274023E-02) number of electron 64.0000057 magnetization augmentation part -0.5687463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1097 0.3546 0.0461 0.0179 0.0202 free energy = -0.209671587773E+02 energy without entropy= -0.203874821670E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4231414E-02 (-0.2799948E-02) number of electron 64.0000058 magnetization augmentation part -0.5019850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1474 0.5497 0.1231 0.0276 0.0197 0.0169 free energy = -0.209713901912E+02 energy without entropy= -0.203942770003E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 7) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.3196217E-02 (-0.2114957E-02) number of electron 64.0000058 magnetization augmentation part -0.5458374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1350 0.5797 0.1317 0.0359 0.0260 0.0196 0.0169 free energy = -0.209681939738E+02 energy without entropy= -0.203823243074E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 8) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.1612236E-02 (-0.1908438E-02) number of electron 64.0000054 magnetization augmentation part -0.5797259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1395 0.6267 0.1728 0.0952 0.0274 0.0197 0.0169 0.0178 free energy = -0.209698062097E+02 energy without entropy= -0.203725265716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3930522E-02 (-0.1106606E-02) number of electron 64.0000057 magnetization augmentation part -0.5443916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1606 0.4886 0.4886 0.1384 0.0880 0.0272 0.0198 0.0169 0.0176 free energy = -0.209658756881E+02 energy without entropy= -0.203807135031E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1121728E-02 (-0.2866798E-03) number of electron 64.0000057 magnetization augmentation part -0.5504925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2163 0.7592 0.7592 0.1550 0.1081 0.0839 0.0272 0.0198 0.0169 0.0176 free energy = -0.209669974159E+02 energy without entropy= -0.203788223909E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 11) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.1139154E-03 (-0.1910261E-03) number of electron 64.0000056 magnetization augmentation part -0.5493798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2561 0.9688 0.9688 0.2122 0.1515 0.0965 0.0813 0.0272 0.0198 0.0169 0.0176 free energy = -0.209668835005E+02 energy without entropy= -0.203800512339E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9644073E-04 (-0.1188241E-03) number of electron 64.0000056 magnetization augmentation part -0.5522026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2983 1.2035 1.2035 0.3535 0.1558 0.1149 0.0888 0.0802 0.0272 0.0198 0.0169 0.0176 free energy = -0.209667870597E+02 energy without entropy= -0.203781892880E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3261824E-04 (-0.8773247E-04) number of electron 64.0000056 magnetization augmentation part -0.5517023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3279 1.8868 0.9620 0.4385 0.1588 0.1442 0.1010 0.0842 0.0778 0.0272 0.0198 0.0169 0.0176 free energy = -0.209668196780E+02 energy without entropy= -0.203790101247E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 14) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3958408E-04 (-0.5123768E-04) number of electron 64.0000057 magnetization augmentation part -0.5512726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3324 2.0959 0.9278 0.4799 0.2051 0.1579 0.1222 0.0947 0.0829 0.0739 0.0272 0.0198 0.0169 0.0176 free energy = -0.209667800939E+02 energy without entropy= -0.203791288426E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 15) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.2955291E-04 (-0.2259244E-04) number of electron 64.0000056 magnetization augmentation part -0.5511807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3259 2.1304 0.9137 0.4752 0.2662 0.1792 0.1491 0.1172 0.0935 0.0822 0.0746 0.0272 0.0198 0.0169 0.0176 free energy = -0.209667505410E+02 energy without entropy= -0.203787014541E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 16) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1464220E-04 (-0.1351706E-04) number of electron 64.0000056 magnetization augmentation part -0.5505402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3297 2.1694 0.8802 0.4978 0.4978 0.1995 0.1558 0.1208 0.0272 0.0198 0.0169 0.0176 0.0985 0.0879 0.0831 0.0734 free energy = -0.209667651832E+02 energy without entropy= -0.203793979593E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 17) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.1375861E-05 (-0.1236613E-04) number of electron 64.0000056 magnetization augmentation part -0.5513040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3533 2.2306 0.9154 0.9154 0.5258 0.2133 0.1705 0.1543 0.1189 0.0272 0.0198 0.0169 0.0176 0.0949 0.0821 0.0771 0.0735 free energy = -0.209667638073E+02 energy without entropy= -0.203787013623E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 18) --------------------------------------- eigenvalue-minimisations : 283 total energy-change (2. order) : 0.8642102E-05 (-0.3417428E-05) number of electron 64.0000056 magnetization augmentation part -0.5513040 magnetization free energy = -0.209667551652E+02 energy without entropy= -0.203790293458E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8006 2 -74.0048 3 -73.9874 4 -96.2174 5 -95.6666 6 -96.0916 7 -96.1018 8 -96.3189 9 -95.7358 10 -78.8804 11 -40.8494 12 -40.5317 13 -41.0616 14 -40.5940 15 -40.2388 16 -40.4973 17 -40.6192 18 -40.7034 19 -40.7337 20 -40.6028 21 -40.6788 22 -40.6222 23 -40.6293 24 -40.6721 25 -40.5055 26 -40.3005 27 -40.6502 28 -40.3613 29 -40.1432 E-fermi : -4.7860 XC(G=0): -3.4243 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6313 2.00000 2 -16.2705 2.00000 3 -16.2643 2.00000 4 -16.2164 2.00000 5 -12.5687 2.00000 6 -12.4436 2.00000 7 -11.7289 2.00000 8 -11.7215 2.00000 9 -11.6539 2.00000 10 -11.5975 2.00000 11 -7.2302 2.00000 12 -7.0758 2.00000 13 -5.2922 2.00201 14 -5.2245 2.00819 15 -5.1790 2.01789 16 -5.0889 2.05403 17 -5.0654 2.06377 18 -5.0385 2.07050 19 -5.0278 2.07083 20 -5.0145 2.06858 21 -4.9439 1.97459 22 -4.9346 1.94787 23 -4.9210 1.90160 24 -4.8886 1.75398 25 -4.8781 1.69482 26 -4.8679 1.63260 27 -4.8611 1.58862 28 -4.8513 1.52128 29 -4.8211 1.29147 30 -4.8129 1.22480 31 -4.8043 1.15403 32 -4.7972 1.09456 33 -4.7847 0.98866 34 -4.7639 0.81429 35 -4.7611 0.79106 36 -4.7471 0.67702 37 -4.7230 0.49453 38 -4.7100 0.40507 39 -4.6961 0.31754 40 -4.6874 0.26710 41 -4.6722 0.18851 42 -4.6559 0.11703 43 -4.6523 0.10290 44 -4.6340 0.04173 45 -4.6185 0.00188 46 -4.6046 -0.02529 47 -4.5694 -0.06350 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2704 2.00000 3 -16.2643 2.00000 4 -16.2163 2.00000 5 -12.5687 2.00000 6 -12.4436 2.00000 7 -11.7289 2.00000 8 -11.7215 2.00000 9 -11.6539 2.00000 10 -11.5976 2.00000 11 -7.2302 2.00000 12 -7.0757 2.00000 13 -5.3037 2.00155 14 -5.2408 2.00599 15 -5.1435 2.02986 16 -5.1210 2.03930 17 -5.0758 2.05974 18 -5.0464 2.06928 19 -5.0338 2.07086 20 -4.9626 2.01663 21 -4.9445 1.97615 22 -4.9277 1.92549 23 -4.9165 1.88413 24 -4.8978 1.80133 25 -4.8711 1.65270 26 -4.8674 1.62910 27 -4.8482 1.49902 28 -4.8312 1.37147 29 -4.8243 1.31722 30 -4.8086 1.18936 31 -4.8014 1.12929 32 -4.7879 1.01558 33 -4.7793 0.94267 34 -4.7616 0.79454 35 -4.7549 0.74034 36 -4.7433 0.64702 37 -4.7316 0.55801 38 -4.7256 0.51364 39 -4.7086 0.39615 40 -4.6968 0.32172 41 -4.6772 0.21304 42 -4.6662 0.16054 43 -4.6373 0.05148 44 -4.6283 0.02580 45 -4.6142 -0.00735 46 -4.5988 -0.03429 47 -4.5912 -0.04448 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2704 2.00000 3 -16.2643 2.00000 4 -16.2163 2.00000 5 -12.5687 2.00000 6 -12.4436 2.00000 7 -11.7289 2.00000 8 -11.7215 2.00000 9 -11.6539 2.00000 10 -11.5975 2.00000 11 -7.2302 2.00000 12 -7.0757 2.00000 13 -5.2846 2.00239 14 -5.2097 2.01070 15 -5.1667 2.02157 16 -5.1528 2.02633 17 -5.0841 2.05614 18 -5.0484 2.06886 19 -5.0180 2.06949 20 -4.9795 2.04283 21 -4.9506 1.99129 22 -4.9362 1.95280 23 -4.8984 1.80443 24 -4.8895 1.75899 25 -4.8792 1.70168 26 -4.8649 1.61361 27 -4.8530 1.53277 28 -4.8364 1.41124 29 -4.8311 1.37093 30 -4.8130 1.22574 31 -4.7994 1.11250 32 -4.7920 1.05007 33 -4.7793 0.94272 34 -4.7645 0.81900 35 -4.7486 0.68956 36 -4.7306 0.55010 37 -4.7286 0.53572 38 -4.7216 0.48473 39 -4.7088 0.39698 40 -4.6873 0.26683 41 -4.6771 0.21284 42 -4.6676 0.16697 43 -4.6403 0.06105 44 -4.6317 0.03498 45 -4.6233 0.01301 46 -4.6174 -0.00053 47 -4.5645 -0.06599 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6310 2.00000 2 -16.2704 2.00000 3 -16.2643 2.00000 4 -16.2163 2.00000 5 -12.5687 2.00000 6 -12.4436 2.00000 7 -11.7289 2.00000 8 -11.7215 2.00000 9 -11.6539 2.00000 10 -11.5975 2.00000 11 -7.2302 2.00000 12 -7.0757 2.00000 13 -5.2905 2.00210 14 -5.2370 2.00645 15 -5.1779 2.01821 16 -5.1312 2.03489 17 -5.0755 2.05983 18 -5.0422 2.07001 19 -5.0102 2.06709 20 -4.9880 2.05224 21 -4.9467 1.98185 22 -4.9286 1.92840 23 -4.9010 1.81684 24 -4.8776 1.69233 25 -4.8645 1.61098 26 -4.8569 1.55993 27 -4.8471 1.49127 28 -4.8256 1.32772 29 -4.8156 1.24751 30 -4.8073 1.17908 31 -4.7999 1.11719 32 -4.7870 1.00789 33 -4.7833 0.97660 34 -4.7696 0.86139 35 -4.7628 0.80446 36 -4.7411 0.63019 37 -4.7368 0.59729 38 -4.7189 0.46557 39 -4.7155 0.44192 40 -4.7066 0.38298 41 -4.6774 0.21426 42 -4.6672 0.16522 43 -4.6425 0.06817 44 -4.6340 0.04171 45 -4.6300 0.03030 46 -4.5940 -0.04097 47 -4.5740 -0.06062 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.342 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.177 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.469 -0.001 -0.000 -0.000 0.002 -0.001 -10.177 0.003 -0.001 -13.463 total augmentation occupancy for first ion, spin component: 1 2.700 -0.324 -0.012 -0.011 0.016 0.001 0.002 -0.003 -0.324 0.041 0.010 0.008 -0.011 -0.000 -0.000 0.000 -0.012 0.010 1.017 0.028 0.013 -0.001 -0.001 -0.000 -0.011 0.008 0.028 1.001 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.013 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -240.85987 -189.06164 -342.07742 -38.00145 -12.55086 2.87205 Hartree 327.72520 389.04539 261.27782 -26.42934 -11.42109 10.93097 E(xc) -193.35181 -193.24346 -193.36847 0.01438 -0.06859 -0.01288 Local -721.65216 -832.47175 -542.05714 68.50766 24.63278 -5.43336 n-local 173.47611 167.69845 164.10044 -1.81902 -0.01411 -3.89686 augment -34.80209 -33.49591 -32.48640 0.39464 0.04048 1.02564 Kinetic 668.53600 668.16700 665.13688 -2.94375 0.77835 -5.27753 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4593395 -17.8926315 -14.0050265 -0.2768883 1.3969659 0.2080323 in kB -11.4669460 -13.2718373 -10.3882111 -0.2053816 1.0361977 0.1543077 external PRESSURE = -11.7089981 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.114E+02 -.422E+00 -.447E+01 -.116E+02 0.655E+00 0.458E+01 0.130E+00 -.267E+00 -.107E+00 -.410E-02 0.525E-02 -.136E-02 0.980E+01 -.178E+01 -.404E+01 -.994E+01 0.190E+01 0.382E+01 0.162E+00 -.676E-01 0.316E+00 -.771E-02 -.132E-01 0.211E-02 -.285E+02 -.853E+01 -.780E+00 0.285E+02 0.885E+01 0.660E+00 0.130E-01 -.328E+00 0.106E+00 0.128E-01 -.287E-02 0.132E-01 0.152E+01 0.592E+01 0.330E+01 -.167E+01 -.588E+01 -.310E+01 0.138E+00 0.178E-01 -.238E+00 -.358E-02 0.176E-02 -.253E-02 0.610E+01 0.165E+02 -.757E+01 -.890E+01 -.181E+02 0.924E+01 0.278E+01 0.160E+01 -.171E+01 -.627E-03 0.395E-02 0.448E-02 -.660E+01 -.175E+01 -.469E+01 0.662E+01 0.176E+01 0.451E+01 0.512E-01 -.377E-01 0.215E+00 0.456E-02 0.438E-02 -.339E-02 -.673E+01 0.382E+01 0.301E+01 0.686E+01 -.409E+01 -.294E+01 -.163E+00 0.287E+00 -.842E-01 0.436E-02 0.473E-02 -.677E-02 0.511E+00 0.395E+01 0.173E+00 -.425E+00 -.393E+01 -.240E+00 -.824E-01 -.310E-01 0.861E-01 -.131E-02 0.477E-02 0.714E-02 0.299E+02 -.165E+02 0.499E+01 -.325E+02 0.183E+02 -.407E+01 0.262E+01 -.189E+01 -.879E+00 -.751E-02 -.204E-02 -.228E-02 0.292E+01 0.561E+01 0.334E+01 -.265E+01 -.522E+01 -.302E+01 -.252E+00 -.389E+00 -.351E+00 -.709E-02 -.936E-02 0.277E-02 -.776E+01 0.706E+01 0.583E+01 0.100E+02 -.906E+01 -.626E+01 -.224E+01 0.201E+01 0.416E+00 -.339E-02 0.376E-04 -.964E-03 -.301E+01 -.114E+01 0.168E+01 0.297E+01 0.115E+01 -.168E+01 -.202E-01 0.276E-01 -.201E-01 0.184E-02 -.118E-02 -.111E-02 -.190E+02 -.292E+01 0.600E+01 0.216E+02 0.397E+01 -.693E+01 -.257E+01 -.105E+01 0.917E+00 0.261E-02 0.193E-02 0.465E-04 0.125E+01 0.363E+00 -.135E+01 -.119E+01 -.433E+00 0.136E+01 -.214E-01 0.573E-02 -.214E-01 -.899E-03 0.208E-02 0.281E-03 -.159E+01 -.166E+01 0.172E+01 0.153E+01 0.175E+01 -.174E+01 0.569E-02 0.383E-01 0.570E-01 -.233E-02 -.159E-02 -.223E-03 -.433E+01 -.448E+01 0.929E+00 0.433E+01 0.441E+01 -.962E+00 -.206E-01 0.106E+00 -.293E-01 0.550E-03 -.398E-03 0.143E-02 -.223E+01 -.148E+01 -.318E+01 0.225E+01 0.150E+01 0.316E+01 0.244E-02 0.555E-02 0.370E-01 0.205E-02 -.593E-03 0.105E-02 0.169E+01 -.713E+00 -.195E+01 -.169E+01 0.653E+00 0.195E+01 -.214E-01 0.259E-01 -.510E-02 -.152E-03 -.909E-03 -.731E-03 0.580E+01 0.636E+00 0.181E+00 -.580E+01 -.678E+00 -.169E+00 -.174E-01 0.211E-01 -.230E-01 -.242E-02 -.292E-03 0.168E-03 0.258E+01 0.219E+00 -.198E+01 -.260E+01 -.240E+00 0.194E+01 -.117E-01 -.264E-01 0.804E-02 -.169E-02 0.156E-02 0.113E-02 -.106E+01 -.613E+00 0.451E+00 0.106E+01 0.667E+00 -.466E+00 -.432E-02 -.320E-01 0.327E-02 0.132E-03 0.755E-03 0.145E-02 0.149E+01 -.128E+00 0.103E+01 -.151E+01 0.102E+00 -.105E+01 0.965E-02 0.144E-02 -.847E-02 0.292E-03 0.568E-03 -.107E-02 0.120E+01 -.136E+01 -.293E+01 -.126E+01 0.133E+01 0.286E+01 0.306E-01 0.352E-01 0.154E-01 -.206E-02 0.392E-03 0.172E-02 0.249E+01 0.316E+00 -.218E+01 -.244E+01 -.290E+00 0.213E+01 -.278E-01 -.327E-01 0.657E-02 -.473E-03 -.135E-02 -.112E-02 0.458E+01 -.175E+00 0.819E+00 -.452E+01 0.106E+00 -.741E+00 0.114E-01 0.349E-01 -.439E-01 -.152E-02 -.380E-02 -.145E-04 -.140E+01 0.332E+00 -.113E+01 0.148E+01 -.412E+00 0.118E+01 0.121E-01 0.818E-01 0.140E-01 0.779E-03 -.181E-02 0.154E-02 -.160E+01 -.166E+01 -.254E+01 0.155E+01 0.170E+01 0.251E+01 -.233E-01 -.461E-01 0.314E-01 0.575E-03 -.739E-03 -.810E-03 0.452E+01 -.950E+00 0.332E+01 -.449E+01 0.993E+00 -.333E+01 0.267E-01 -.353E-01 0.266E-01 0.265E-03 0.823E-03 -.209E-02 -.445E+01 0.155E+01 0.326E+01 0.446E+01 -.155E+01 -.323E+01 -.375E-01 -.418E-01 0.747E-02 0.986E-03 0.122E-02 -.170E-02 ----------------------------------------------------------------------------------------------- -.480E+00 -.129E-01 0.126E+01 -.338E-13 -.178E-14 -.355E-14 0.485E+00 0.275E-01 -.126E+01 -.150E-01 -.594E-02 0.123E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39262 12.39813 6.08812 -0.004194 -0.029219 0.004410 14.49266 7.00138 9.65536 0.018096 0.039150 0.092962 6.76611 5.39271 5.10685 -0.032993 -0.010298 -0.000967 1.93357 3.43718 11.66278 -0.019866 0.050501 -0.036757 4.41817 1.09267 5.34809 -0.011294 -0.002045 -0.030020 7.53497 2.82431 10.49348 0.078017 -0.018544 0.029591 4.87736 -0.94117 12.05169 -0.027934 0.028830 -0.017579 10.04476 0.22718 6.73547 0.002101 -0.006855 0.025677 -0.03779 8.54933 3.73174 0.009702 -0.035022 0.043426 2.86313 5.41446 4.28515 0.012356 -0.015327 -0.029718 1.09644 7.53458 3.50166 0.026725 0.009020 -0.015997 8.13398 7.81535 1.75037 -0.056745 0.045278 -0.019210 5.78050 1.63337 4.86878 -0.040353 0.005686 -0.014838 11.84162 12.49649 11.52426 0.038469 -0.062078 -0.004095 1.85460 8.20826 0.26361 -0.051012 0.130353 0.036850 4.67287 8.68423 4.07966 -0.027377 0.029265 -0.062069 3.66545 7.38802 8.26301 0.019910 0.024113 0.015141 10.47768 8.95886 10.58836 -0.015070 -0.035656 -0.006455 14.28738 4.34657 5.36359 -0.016418 -0.021183 -0.011472 13.23635 2.80591 8.72914 -0.028742 -0.045991 -0.027474 10.60409 4.99055 6.12564 -0.003120 0.022795 -0.010888 11.87337 3.30430 2.32902 -0.006342 -0.024284 -0.032873 -0.05569 10.99706 9.85171 -0.023363 0.011647 -0.050676 11.25548 5.22107 10.95207 0.026426 -0.008777 -0.037451 12.22347 8.25064 6.88230 0.066652 -0.038220 0.033672 6.74091 9.71282 8.08940 0.099141 -0.000633 0.067901 7.89072 6.72969 8.92937 -0.068407 -0.009524 0.002486 12.57308 -0.80863 2.99772 0.062401 0.008583 0.014302 8.04152 1.82359 3.02852 -0.026765 -0.041567 0.042121 ----------------------------------------------------------------------------------- total drift: -0.009734 0.008685 0.009163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9667551652 eV energy without entropy= -20.3790293458 energy(sigma->0) = -20.77084656 d Force =-0.2780227E-03[ 0.139E-02,-0.194E-02] d Energy =-0.2712142E-03-0.681E-05 d Force =-0.1357020E+00[-0.151E+00,-0.120E+00] d Ewald =-0.1356953E+00-0.671E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.590E-02 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 80.9259 eigenvalue spectrum of G is300.6748300.6748 60.0024 60.0024 8.9933 12.9941 14.2101 29.7075 29.7075 36.6091 36.6091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3574199E-01 (-0.7761426E+00) number of electron 64.0000040 magnetization augmentation part -0.5570824 magnetization free energy = -0.209310218199E+02 energy without entropy= -0.203401316323E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1518099E+00 (-0.4640028E-01) number of electron 64.0000047 magnetization augmentation part -0.3641724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0245 0.0245 free energy = -0.210828316739E+02 energy without entropy= -0.206075145549E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1435608E+00 (-0.3606781E-01) number of electron 64.0000040 magnetization augmentation part -0.5077534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0601 0.0997 0.0205 free energy = -0.209392708411E+02 energy without entropy= -0.203736614273E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 4) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2030762E-01 (-0.9398383E-02) number of electron 64.0000040 magnetization augmentation part -0.6619223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0920 0.2290 0.0279 0.0191 free energy = -0.209595784613E+02 energy without entropy= -0.203559272145E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1045036E-01 (-0.7200898E-02) number of electron 64.0000038 magnetization augmentation part -0.5715260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0982 0.3057 0.0429 0.0192 0.0249 free energy = -0.209491280977E+02 energy without entropy= -0.203477504070E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 6) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.9080370E-02 (-0.7923618E-02) number of electron 64.0000047 magnetization augmentation part -0.4700494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1326 0.5063 0.0905 0.0286 0.0198 0.0177 free energy = -0.209582084682E+02 energy without entropy= -0.203933147850E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1423217E-01 (-0.5611912E-02) number of electron 64.0000041 magnetization augmentation part -0.5389581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1263 0.5392 0.1022 0.0505 0.0284 0.0196 0.0177 free energy = -0.209439763012E+02 energy without entropy= -0.203654006333E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 8) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.8497856E-02 (-0.3155156E-02) number of electron 64.0000038 magnetization augmentation part -0.5895422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1297 0.5866 0.1581 0.0801 0.0284 0.0198 0.0179 0.0169 free energy = -0.209524741576E+02 energy without entropy= -0.203485560208E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.1021182E-01 (-0.2544458E-02) number of electron 64.0000041 magnetization augmentation part -0.5481640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1366 0.5310 0.2846 0.1165 0.0777 0.0284 0.0199 0.0177 0.0168 free energy = -0.209422623401E+02 energy without entropy= -0.203550349962E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2475488E-02 (-0.4103467E-03) number of electron 64.0000040 magnetization augmentation part -0.5479787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1730 0.5658 0.5658 0.1597 0.1065 0.0762 0.0284 0.0199 0.0177 0.0168 free energy = -0.209447378277E+02 energy without entropy= -0.203547408258E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2838447E-03 (-0.2648364E-03) number of electron 64.0000041 magnetization augmentation part -0.5457095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2163 0.8004 0.8004 0.1906 0.1214 0.0912 0.0762 0.0284 0.0199 0.0177 0.0168 free energy = -0.209450216724E+02 energy without entropy= -0.203578327766E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2371157E-03 (-0.1976577E-03) number of electron 64.0000040 magnetization augmentation part -0.5509747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2638 1.0788 1.0788 0.2348 0.1614 0.1080 0.0807 0.0764 0.0284 0.0199 0.0177 0.0168 free energy = -0.209447845567E+02 energy without entropy= -0.203549503904E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1117561E-03 (-0.8574882E-04) number of electron 64.0000040 magnetization augmentation part -0.5495840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2825 1.2149 1.2149 0.2949 0.1925 0.1327 0.1026 0.0796 0.0752 0.0284 0.0199 0.0177 0.0168 free energy = -0.209446728006E+02 energy without entropy= -0.203552525696E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5192487E-04 (-0.4328126E-04) number of electron 64.0000040 magnetization augmentation part -0.5509008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3055 1.6717 1.0615 0.4363 0.2185 0.1533 0.1083 0.0859 0.0776 0.0749 0.0284 0.0199 0.0177 0.0168 free energy = -0.209447247255E+02 energy without entropy= -0.203546012233E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.4807594E-05 (-0.3315618E-04) number of electron 64.0000040 magnetization augmentation part -0.5523875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3123 1.8585 1.0034 0.5087 0.2497 0.1837 0.1434 0.1075 0.0837 0.0775 0.0739 0.0284 0.0199 0.0177 0.0168 free energy = -0.209447199179E+02 energy without entropy= -0.203548520149E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3480342E-05 (-0.2555581E-04) number of electron 64.0000040 magnetization augmentation part -0.5513588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3285 2.0192 0.9351 0.6825 0.3818 0.2115 0.1526 0.0284 0.0199 0.0177 0.0168 0.1230 0.1056 0.0831 0.0774 0.0737 free energy = -0.209447233983E+02 energy without entropy= -0.203552097252E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.9988107E-05 (-0.1439512E-04) number of electron 64.0000040 magnetization augmentation part -0.5506605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3440 2.1861 0.9081 0.9081 0.4364 0.2193 0.1723 0.1484 0.0284 0.0199 0.0177 0.0168 0.1094 0.0987 0.0838 0.0736 0.0771 free energy = -0.209447333864E+02 energy without entropy= -0.203552989500E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 18) --------------------------------------- eigenvalue-minimisations : 378 total energy-change (2. order) : 0.1412551E-04 (-0.5967156E-05) number of electron 64.0000040 magnetization augmentation part -0.5504614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3488 2.2528 0.9450 0.9450 0.4545 0.2520 0.2520 0.1621 0.1436 0.0284 0.0199 0.0177 0.0168 0.1080 0.0983 0.0830 0.0772 0.0737 free energy = -0.209447192609E+02 energy without entropy= -0.203553774749E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 19) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.2340721E-05 (-0.1782779E-05) number of electron 64.0000040 magnetization augmentation part -0.5504614 magnetization free energy = -0.209447216016E+02 energy without entropy= -0.203553845208E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7983 2 -74.0060 3 -73.9870 4 -96.2139 5 -95.6599 6 -96.0903 7 -96.1019 8 -96.3162 9 -95.7402 10 -78.8804 11 -40.8549 12 -40.5316 13 -41.0613 14 -40.5963 15 -40.2410 16 -40.5007 17 -40.6233 18 -40.7041 19 -40.7325 20 -40.6037 21 -40.6811 22 -40.6217 23 -40.6224 24 -40.6774 25 -40.5085 26 -40.3050 27 -40.6468 28 -40.3603 29 -40.1418 E-fermi : -4.7858 XC(G=0): -3.4249 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6312 2.00000 2 -16.2709 2.00000 3 -16.2641 2.00000 4 -16.2158 2.00000 5 -12.5663 2.00000 6 -12.4495 2.00000 7 -11.7277 2.00000 8 -11.7218 2.00000 9 -11.6526 2.00000 10 -11.5968 2.00000 11 -7.2269 2.00000 12 -7.0795 2.00000 13 -5.2926 2.00198 14 -5.2227 2.00843 15 -5.1760 2.01867 16 -5.0901 2.05335 17 -5.0624 2.06475 18 -5.0362 2.07069 19 -5.0293 2.07090 20 -5.0161 2.06910 21 -4.9433 1.97368 22 -4.9325 1.94203 23 -4.9210 1.90275 24 -4.8889 1.75710 25 -4.8782 1.69714 26 -4.8664 1.62465 27 -4.8617 1.59434 28 -4.8517 1.52575 29 -4.8204 1.28873 30 -4.8139 1.23567 31 -4.8033 1.14792 32 -4.7963 1.08890 33 -4.7849 0.99256 34 -4.7630 0.80915 35 -4.7604 0.78759 36 -4.7471 0.67989 37 -4.7232 0.49798 38 -4.7108 0.41228 39 -4.6983 0.33276 40 -4.6878 0.27113 41 -4.6711 0.18456 42 -4.6545 0.11253 43 -4.6518 0.10237 44 -4.6347 0.04470 45 -4.6171 -0.00068 46 -4.6040 -0.02575 47 -4.5677 -0.06425 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2709 2.00000 3 -16.2641 2.00000 4 -16.2158 2.00000 5 -12.5663 2.00000 6 -12.4495 2.00000 7 -11.7277 2.00000 8 -11.7218 2.00000 9 -11.6526 2.00000 10 -11.5969 2.00000 11 -7.2268 2.00000 12 -7.0794 2.00000 13 -5.3026 2.00158 14 -5.2388 2.00620 15 -5.1424 2.03017 16 -5.1188 2.04019 17 -5.0763 2.05941 18 -5.0479 2.06891 19 -5.0368 2.07064 20 -4.9611 2.01427 21 -4.9444 1.97655 22 -4.9274 1.92527 23 -4.9152 1.88003 24 -4.8967 1.79718 25 -4.8706 1.65157 26 -4.8663 1.62432 27 -4.8480 1.49924 28 -4.8305 1.36814 29 -4.8245 1.32085 30 -4.8074 1.18237 31 -4.7992 1.11317 32 -4.7872 1.01194 33 -4.7798 0.94963 34 -4.7624 0.80350 35 -4.7552 0.74487 36 -4.7438 0.65382 37 -4.7297 0.54565 38 -4.7248 0.50964 39 -4.7091 0.40089 40 -4.6967 0.32260 41 -4.6783 0.22014 42 -4.6670 0.16564 43 -4.6372 0.05213 44 -4.6274 0.02410 45 -4.6131 -0.00905 46 -4.5967 -0.03698 47 -4.5913 -0.04402 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2709 2.00000 3 -16.2641 2.00000 4 -16.2158 2.00000 5 -12.5662 2.00000 6 -12.4495 2.00000 7 -11.7277 2.00000 8 -11.7218 2.00000 9 -11.6526 2.00000 10 -11.5968 2.00000 11 -7.2269 2.00000 12 -7.0794 2.00000 13 -5.2841 2.00240 14 -5.2077 2.01103 15 -5.1677 2.02118 16 -5.1502 2.02720 17 -5.0857 2.05531 18 -5.0451 2.06947 19 -5.0170 2.06932 20 -4.9797 2.04343 21 -4.9493 1.98881 22 -4.9361 1.95330 23 -4.8977 1.80229 24 -4.8896 1.76089 25 -4.8799 1.70726 26 -4.8657 1.62055 27 -4.8514 1.52354 28 -4.8369 1.41759 29 -4.8313 1.37450 30 -4.8115 1.21614 31 -4.7990 1.11171 32 -4.7922 1.05482 33 -4.7787 0.94025 34 -4.7640 0.81715 35 -4.7481 0.68731 36 -4.7321 0.56356 37 -4.7296 0.54472 38 -4.7204 0.47808 39 -4.7088 0.39925 40 -4.6869 0.26619 41 -4.6774 0.21557 42 -4.6667 0.16417 43 -4.6404 0.06228 44 -4.6315 0.03544 45 -4.6233 0.01374 46 -4.6166 -0.00175 47 -4.5644 -0.06592 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6310 2.00000 2 -16.2709 2.00000 3 -16.2641 2.00000 4 -16.2157 2.00000 5 -12.5662 2.00000 6 -12.4495 2.00000 7 -11.7277 2.00000 8 -11.7218 2.00000 9 -11.6526 2.00000 10 -11.5968 2.00000 11 -7.2269 2.00000 12 -7.0794 2.00000 13 -5.2890 2.00215 14 -5.2341 2.00679 15 -5.1785 2.01794 16 -5.1297 2.03537 17 -5.0796 2.05800 18 -5.0413 2.07012 19 -5.0088 2.06665 20 -4.9892 2.05363 21 -4.9448 1.97763 22 -4.9279 1.92697 23 -4.8998 1.81225 24 -4.8779 1.69524 25 -4.8651 1.61648 26 -4.8548 1.54759 27 -4.8452 1.47956 28 -4.8253 1.32772 29 -4.8151 1.24566 30 -4.8063 1.17273 31 -4.7995 1.11596 32 -4.7867 1.00819 33 -4.7832 0.97805 34 -4.7702 0.86842 35 -4.7619 0.79953 36 -4.7420 0.63929 37 -4.7365 0.59668 38 -4.7198 0.47403 39 -4.7156 0.44493 40 -4.7069 0.38695 41 -4.6758 0.20768 42 -4.6657 0.15981 43 -4.6414 0.06552 44 -4.6340 0.04246 45 -4.6301 0.03148 46 -4.5952 -0.03899 47 -4.5729 -0.06116 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.001 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.001 -13.462 total augmentation occupancy for first ion, spin component: 1 2.702 -0.324 -0.013 -0.012 0.016 0.001 0.001 -0.003 -0.324 0.041 0.010 0.009 -0.011 -0.000 -0.000 0.000 -0.013 0.010 1.016 0.027 0.014 -0.001 -0.001 -0.000 -0.012 0.009 0.027 1.003 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.99426 -189.94455 -342.66023 -37.79168 -12.15513 3.00718 Hartree 328.60077 388.14962 260.72370 -26.31687 -11.04487 11.06332 E(xc) -193.35332 -193.24506 -193.36716 0.01398 -0.06848 -0.01125 Local -723.31783 -830.67909 -540.95575 68.26439 23.90537 -5.67385 n-local 173.42934 167.70979 164.05636 -1.85683 -0.03186 -3.89927 augment -34.78930 -33.49748 -32.47810 0.40550 0.04392 1.02640 Kinetic 668.58194 668.16335 665.22664 -2.98214 0.72610 -5.33851 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3733639 -17.8741357 -13.9852579 -0.2636596 1.3750555 0.1740264 in kB -11.4031737 -13.2581181 -10.3735478 -0.1955692 1.0199457 0.1290839 external PRESSURE = -11.6782798 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.117E+02 -.250E+00 -.455E+01 -.118E+02 0.465E+00 0.469E+01 0.147E+00 -.238E+00 -.146E+00 -.239E-02 0.385E-02 -.231E-02 0.963E+01 -.172E+01 -.404E+01 -.974E+01 0.180E+01 0.382E+01 0.129E+00 -.286E-01 0.314E+00 -.104E-01 -.300E-02 -.463E-02 -.285E+02 -.850E+01 -.851E+00 0.284E+02 0.882E+01 0.745E+00 0.999E-02 -.324E+00 0.967E-01 0.129E-01 -.334E-02 0.426E-02 0.173E+01 0.580E+01 0.371E+01 -.193E+01 -.574E+01 -.355E+01 0.196E+00 -.215E-01 -.187E+00 0.237E-02 -.228E-02 0.195E-02 0.613E+01 0.165E+02 -.772E+01 -.893E+01 -.181E+02 0.940E+01 0.277E+01 0.160E+01 -.171E+01 0.736E-02 -.171E-02 0.129E-02 -.663E+01 -.170E+01 -.458E+01 0.667E+01 0.172E+01 0.439E+01 0.277E-01 -.271E-01 0.220E+00 0.329E-02 -.311E-03 -.342E-02 -.670E+01 0.387E+01 0.315E+01 0.682E+01 -.415E+01 -.309E+01 -.144E+00 0.321E+00 -.758E-01 0.603E-02 -.780E-03 0.574E-03 0.230E+00 0.399E+01 0.943E-01 -.148E+00 -.399E+01 -.141E+00 -.698E-01 -.180E-02 0.627E-01 -.517E-02 0.400E-02 0.339E-02 0.300E+02 -.166E+02 0.486E+01 -.326E+02 0.185E+02 -.392E+01 0.260E+01 -.191E+01 -.895E+00 0.258E-03 -.223E-02 0.213E-02 0.294E+01 0.549E+01 0.315E+01 -.268E+01 -.513E+01 -.281E+01 -.247E+00 -.377E+00 -.367E+00 0.906E-02 0.218E-02 -.282E-02 -.770E+01 0.707E+01 0.584E+01 0.997E+01 -.908E+01 -.628E+01 -.224E+01 0.202E+01 0.420E+00 -.178E-02 0.159E-02 -.592E-03 -.300E+01 -.114E+01 0.168E+01 0.296E+01 0.116E+01 -.168E+01 -.203E-01 0.280E-01 -.202E-01 -.433E-03 0.330E-04 -.629E-03 -.190E+02 -.299E+01 0.597E+01 0.215E+02 0.406E+01 -.691E+01 -.257E+01 -.105E+01 0.918E+00 0.233E-02 -.465E-03 0.867E-03 0.122E+01 0.366E+00 -.128E+01 -.116E+01 -.434E+00 0.131E+01 -.211E-01 0.543E-02 -.207E-01 -.188E-02 0.209E-02 -.190E-02 -.161E+01 -.167E+01 0.174E+01 0.154E+01 0.175E+01 -.177E+01 0.434E-02 0.362E-01 0.560E-01 0.134E-02 0.126E-02 0.151E-03 -.430E+01 -.452E+01 0.914E+00 0.429E+01 0.443E+01 -.946E+00 -.203E-01 0.106E+00 -.300E-01 0.142E-02 0.121E-02 -.833E-03 -.216E+01 -.146E+01 -.322E+01 0.219E+01 0.149E+01 0.319E+01 0.316E-02 0.701E-02 0.360E-01 0.932E-03 -.558E-03 0.113E-02 0.169E+01 -.777E+00 -.192E+01 -.168E+01 0.707E+00 0.192E+01 -.219E-01 0.249E-01 -.500E-02 -.150E-02 -.951E-05 -.120E-02 0.576E+01 0.612E+00 0.168E+00 -.576E+01 -.657E+00 -.149E+00 -.176E-01 0.215E-01 -.226E-01 -.234E-02 -.549E-03 -.410E-03 0.255E+01 0.249E+00 -.201E+01 -.257E+01 -.271E+00 0.197E+01 -.120E-01 -.268E-01 0.705E-02 -.253E-02 0.322E-05 0.574E-03 -.105E+01 -.577E+00 0.440E+00 0.106E+01 0.640E+00 -.452E+00 -.388E-02 -.312E-01 0.324E-02 -.111E-02 -.131E-02 0.327E-03 0.145E+01 -.106E+00 0.980E+00 -.147E+01 0.827E-01 -.102E+01 0.938E-02 0.165E-02 -.951E-02 -.903E-03 0.735E-03 -.440E-04 0.119E+01 -.139E+01 -.279E+01 -.125E+01 0.136E+01 0.274E+01 0.309E-01 0.349E-01 0.174E-01 -.526E-03 0.389E-03 -.108E-02 0.246E+01 0.354E+00 -.215E+01 -.241E+01 -.321E+00 0.212E+01 -.268E-01 -.315E-01 0.744E-02 -.123E-02 -.184E-02 -.460E-03 0.451E+01 -.251E+00 0.836E+00 -.446E+01 0.172E+00 -.757E+00 0.110E-01 0.341E-01 -.433E-01 -.912E-03 0.318E-03 0.278E-03 -.146E+01 0.292E+00 -.116E+01 0.153E+01 -.376E+00 0.121E+01 0.102E-01 0.819E-01 0.152E-01 0.273E-02 0.868E-03 0.803E-03 -.157E+01 -.170E+01 -.250E+01 0.152E+01 0.172E+01 0.248E+01 -.233E-01 -.480E-01 0.319E-01 0.384E-03 -.614E-03 0.159E-03 0.447E+01 -.929E+00 0.325E+01 -.444E+01 0.971E+00 -.327E+01 0.266E-01 -.351E-01 0.266E-01 -.826E-03 0.144E-02 0.105E-02 -.448E+01 0.155E+01 0.326E+01 0.449E+01 -.155E+01 -.323E+01 -.380E-01 -.423E-01 0.701E-02 0.971E-03 0.899E-04 0.676E-03 ----------------------------------------------------------------------------------------------- -.531E+00 -.120E+00 0.129E+01 0.799E-14 -.178E-14 -.222E-14 0.501E+00 0.121E+00 -.130E+01 0.174E-01 0.107E-02 -.716E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40254 12.41717 6.06796 0.003045 -0.019504 -0.008824 14.47774 7.00455 9.64859 0.006595 0.048544 0.092089 6.77443 5.39402 5.10076 -0.034026 -0.008608 -0.004603 1.95599 3.41574 11.69299 -0.003462 0.034744 -0.024932 4.42770 1.08746 5.34884 -0.017786 -0.012893 -0.026645 7.52503 2.82954 10.49353 0.068059 -0.014667 0.029797 4.89301 -0.95399 12.06495 -0.022475 0.039559 -0.020493 10.03313 0.23475 6.72566 0.007829 0.003375 0.019992 -0.03867 8.54527 3.73206 0.005983 -0.034270 0.044962 2.87230 5.42033 4.28209 0.015496 -0.012159 -0.033893 1.09420 7.53033 3.50018 0.031517 0.004182 -0.019161 8.14536 7.81139 1.74833 -0.056333 0.046592 -0.020227 5.78747 1.63263 4.86933 -0.032450 0.011497 -0.018364 11.83647 12.50948 11.52769 0.042923 -0.060704 0.003298 1.85219 8.17303 0.25550 -0.061450 0.120294 0.032566 4.68063 8.68006 4.08248 -0.027832 0.027091 -0.063015 3.65909 7.40146 8.25159 0.028988 0.033468 0.012974 10.48048 8.95886 10.59538 -0.016513 -0.045151 -0.004798 14.28500 4.35178 5.37208 -0.018732 -0.024065 -0.004375 13.24250 2.80604 8.72441 -0.027930 -0.048757 -0.035876 10.61111 4.99801 6.13027 0.001253 0.029613 -0.008140 11.86685 3.31929 2.30952 -0.010052 -0.020524 -0.045826 -0.05228 11.00224 9.87955 -0.025071 0.009122 -0.036705 11.25074 5.24048 10.97553 0.030349 -0.000844 -0.028725 12.20092 8.24696 6.88287 0.064273 -0.045570 0.037050 6.70641 9.69645 8.08175 0.082547 -0.001514 0.070451 7.91229 6.72060 8.93374 -0.066485 -0.024015 0.009631 12.56141 -0.81293 2.98081 0.060814 0.008363 0.009810 8.03535 1.82790 3.01851 -0.029076 -0.043199 0.041983 ----------------------------------------------------------------------------------- total drift: -0.012335 0.002648 -0.004391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9447216016 eV energy without entropy= -20.3553845208 energy(sigma->0) = -20.74827591 d Force =-0.2211911E-01[-0.197E-01,-0.245E-01] d Energy =-0.2203356E-01-0.855E-04 d Force = 0.6001720E+00[ 0.572E+00, 0.628E+00] d Ewald = 0.6001136E+00 0.584E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.570E-02 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 118.5784 eigenvalue spectrum of G is717.9579317.4183 97.3735 82.3835 33.9367 33.9367 9.6465 11.3397 16.9198 32.8453 32.8453 36.3376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3574506E-03 (-0.7918644E-02) number of electron 64.0000039 magnetization augmentation part -0.5513064 magnetization free energy = -0.209450767114E+02 energy without entropy= -0.203555563756E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1645354E-02 (-0.5082890E-03) number of electron 64.0000039 magnetization augmentation part -0.5476327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0253 0.0253 free energy = -0.209467220659E+02 energy without entropy= -0.203555877345E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.1567488E-02 (-0.5152766E-03) number of electron 64.0000040 magnetization augmentation part -0.5438813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0716 0.1246 0.0185 free energy = -0.209451545780E+02 energy without entropy= -0.203606437266E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 4) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.3243323E-03 (-0.1979273E-03) number of electron 64.0000039 magnetization augmentation part -0.5680589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0685 0.1620 0.0257 0.0179 free energy = -0.209454789104E+02 energy without entropy= -0.203515061001E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 5) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) : 0.2795038E-03 (-0.1026756E-03) number of electron 64.0000039 magnetization augmentation part -0.5523456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0758 0.1998 0.0638 0.0176 0.0220 free energy = -0.209451994066E+02 energy without entropy= -0.203550429298E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 6) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1469497E-03 (-0.6738016E-04) number of electron 64.0000040 magnetization augmentation part -0.5412571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1195 0.4149 0.1190 0.0273 0.0191 0.0170 free energy = -0.209453463563E+02 energy without entropy= -0.203581184149E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 7) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) : 0.9863138E-04 (-0.5583260E-04) number of electron 64.0000039 magnetization augmentation part -0.5523539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1445 0.5851 0.1363 0.0822 0.0273 0.0191 0.0171 free energy = -0.209452477249E+02 energy without entropy= -0.203560169965E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 8) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6720556E-04 (-0.4634365E-04) number of electron 64.0000040 magnetization augmentation part -0.5493086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1333 0.6193 0.1425 0.0886 0.0274 0.0170 0.0197 0.0189 free energy = -0.209453149305E+02 energy without entropy= -0.203568540035E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 9) --------------------------------------- eigenvalue-minimisations : 357 total energy-change (2. order) : 0.1062613E-03 (-0.3012232E-04) number of electron 64.0000039 magnetization augmentation part -0.5517528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1325 0.6205 0.1550 0.1226 0.0804 0.0274 0.0192 0.0170 0.0178 free energy = -0.209452086692E+02 energy without entropy= -0.203554846200E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 10) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1612395E-04 (-0.6212826E-05) number of electron 64.0000039 magnetization augmentation part -0.5511393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1660 0.5331 0.5331 0.1576 0.1123 0.0762 0.0274 0.0191 0.0170 0.0176 free energy = -0.209452247931E+02 energy without entropy= -0.203557731698E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 11) --------------------------------------- eigenvalue-minimisations : 202 total energy-change (2. order) :-0.6198534E-05 (-0.2791230E-05) number of electron 64.0000039 magnetization augmentation part -0.5511393 magnetization free energy = -0.209452309917E+02 energy without entropy= -0.203558722145E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7984 2 -74.0064 3 -73.9870 4 -96.2135 5 -95.6606 6 -96.0913 7 -96.1009 8 -96.3163 9 -95.7396 10 -78.8801 11 -40.8555 12 -40.5311 13 -41.0624 14 -40.5970 15 -40.2404 16 -40.5006 17 -40.6226 18 -40.7046 19 -40.7320 20 -40.6040 21 -40.6817 22 -40.6227 23 -40.6225 24 -40.6791 25 -40.5107 26 -40.3061 27 -40.6463 28 -40.3591 29 -40.1410 E-fermi : -4.7858 XC(G=0): -3.4249 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2710 2.00000 3 -16.2641 2.00000 4 -16.2158 2.00000 5 -12.5671 2.00000 6 -12.4492 2.00000 7 -11.7276 2.00000 8 -11.7222 2.00000 9 -11.6525 2.00000 10 -11.5967 2.00000 11 -7.2274 2.00000 12 -7.0793 2.00000 13 -5.2930 2.00197 14 -5.2227 2.00843 15 -5.1759 2.01870 16 -5.0902 2.05333 17 -5.0622 2.06482 18 -5.0364 2.07068 19 -5.0297 2.07091 20 -5.0161 2.06909 21 -4.9433 1.97346 22 -4.9323 1.94129 23 -4.9211 1.90276 24 -4.8892 1.75841 25 -4.8783 1.69751 26 -4.8664 1.62447 27 -4.8620 1.59545 28 -4.8518 1.52631 29 -4.8205 1.28829 30 -4.8140 1.23570 31 -4.8035 1.14878 32 -4.7962 1.08758 33 -4.7848 0.99169 34 -4.7630 0.80792 35 -4.7605 0.78775 36 -4.7473 0.68052 37 -4.7232 0.49797 38 -4.7109 0.41290 39 -4.6985 0.33351 40 -4.6878 0.27053 41 -4.6709 0.18344 42 -4.6545 0.11260 43 -4.6519 0.10242 44 -4.6350 0.04539 45 -4.6170 -0.00089 46 -4.6041 -0.02566 47 -4.5675 -0.06440 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6310 2.00000 2 -16.2710 2.00000 3 -16.2641 2.00000 4 -16.2158 2.00000 5 -12.5670 2.00000 6 -12.4492 2.00000 7 -11.7275 2.00000 8 -11.7222 2.00000 9 -11.6525 2.00000 10 -11.5968 2.00000 11 -7.2273 2.00000 12 -7.0792 2.00000 13 -5.3028 2.00157 14 -5.2388 2.00620 15 -5.1426 2.03011 16 -5.1184 2.04036 17 -5.0765 2.05932 18 -5.0482 2.06885 19 -5.0373 2.07061 20 -4.9612 2.01440 21 -4.9445 1.97657 22 -4.9274 1.92532 23 -4.9150 1.87930 24 -4.8966 1.79646 25 -4.8707 1.65130 26 -4.8663 1.62384 27 -4.8480 1.49937 28 -4.8305 1.36806 29 -4.8245 1.32030 30 -4.8074 1.18179 31 -4.7991 1.11203 32 -4.7873 1.01224 33 -4.7799 0.95033 34 -4.7626 0.80479 35 -4.7553 0.74507 36 -4.7439 0.65377 37 -4.7297 0.54551 38 -4.7249 0.50994 39 -4.7090 0.40032 40 -4.6966 0.32210 41 -4.6784 0.22021 42 -4.6672 0.16603 43 -4.6374 0.05265 44 -4.6273 0.02377 45 -4.6130 -0.00931 46 -4.5968 -0.03696 47 -4.5917 -0.04363 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6310 2.00000 2 -16.2710 2.00000 3 -16.2641 2.00000 4 -16.2158 2.00000 5 -12.5670 2.00000 6 -12.4492 2.00000 7 -11.7276 2.00000 8 -11.7221 2.00000 9 -11.6525 2.00000 10 -11.5967 2.00000 11 -7.2274 2.00000 12 -7.0792 2.00000 13 -5.2844 2.00239 14 -5.2079 2.01101 15 -5.1680 2.02110 16 -5.1498 2.02736 17 -5.0860 2.05521 18 -5.0451 2.06948 19 -5.0170 2.06932 20 -4.9797 2.04328 21 -4.9493 1.98877 22 -4.9362 1.95349 23 -4.8978 1.80255 24 -4.8897 1.76125 25 -4.8801 1.70806 26 -4.8658 1.62030 27 -4.8515 1.52394 28 -4.8370 1.41796 29 -4.8313 1.37441 30 -4.8116 1.21646 31 -4.7990 1.11168 32 -4.7924 1.05528 33 -4.7788 0.94047 34 -4.7639 0.81544 35 -4.7481 0.68712 36 -4.7323 0.56447 37 -4.7299 0.54646 38 -4.7204 0.47764 39 -4.7089 0.39958 40 -4.6868 0.26524 41 -4.6775 0.21560 42 -4.6665 0.16298 43 -4.6406 0.06266 44 -4.6315 0.03524 45 -4.6235 0.01399 46 -4.6166 -0.00175 47 -4.5646 -0.06586 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6309 2.00000 2 -16.2710 2.00000 3 -16.2641 2.00000 4 -16.2158 2.00000 5 -12.5670 2.00000 6 -12.4492 2.00000 7 -11.7275 2.00000 8 -11.7221 2.00000 9 -11.6525 2.00000 10 -11.5968 2.00000 11 -7.2273 2.00000 12 -7.0792 2.00000 13 -5.2892 2.00214 14 -5.2342 2.00679 15 -5.1787 2.01792 16 -5.1295 2.03549 17 -5.0801 2.05782 18 -5.0415 2.07008 19 -5.0088 2.06661 20 -4.9894 2.05376 21 -4.9447 1.97713 22 -4.9279 1.92691 23 -4.8998 1.81204 24 -4.8780 1.69560 25 -4.8652 1.61698 26 -4.8548 1.54722 27 -4.8451 1.47787 28 -4.8253 1.32723 29 -4.8151 1.24513 30 -4.8065 1.17362 31 -4.7995 1.11560 32 -4.7870 1.00975 33 -4.7834 0.97934 34 -4.7702 0.86845 35 -4.7619 0.79896 36 -4.7422 0.64077 37 -4.7365 0.59622 38 -4.7200 0.47514 39 -4.7156 0.44457 40 -4.7069 0.38644 41 -4.6758 0.20718 42 -4.6657 0.15953 43 -4.6413 0.06511 44 -4.6340 0.04240 45 -4.6301 0.03128 46 -4.5954 -0.03878 47 -4.5730 -0.06115 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462 total augmentation occupancy for first ion, spin component: 1 2.702 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003 -0.325 0.041 0.010 0.009 -0.011 -0.000 -0.000 0.000 -0.013 0.010 1.015 0.026 0.014 -0.001 -0.001 -0.000 -0.012 0.009 0.026 1.001 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.014 -0.008 1.025 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.94840 -190.00174 -342.68936 -37.74785 -12.08614 2.99063 Hartree 328.74691 387.96673 260.44761 -26.24818 -11.02444 11.04893 E(xc) -193.35440 -193.24571 -193.36774 0.01410 -0.06868 -0.01136 Local -723.55396 -830.44921 -540.68211 68.14471 23.80524 -5.63430 n-local 173.45907 167.73453 164.09381 -1.85838 -0.02776 -3.90396 augment -34.79481 -33.50172 -32.48503 0.40580 0.04283 1.02753 Kinetic 668.55341 668.12545 665.18237 -2.98895 0.72841 -5.34218 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.4228911 -17.9023844 -14.0311638 -0.2787512 1.3694591 0.1752922 in kB -11.4399104 -13.2790715 -10.4075984 -0.2067633 1.0157946 0.1300227 external PRESSURE = -11.7088601 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.117E+02 -.251E+00 -.458E+01 -.118E+02 0.470E+00 0.470E+01 0.147E+00 -.240E+00 -.147E+00 0.128E-01 0.268E-03 0.865E-02 0.955E+01 -.170E+01 -.404E+01 -.971E+01 0.178E+01 0.382E+01 0.126E+00 -.253E-01 0.312E+00 0.393E-01 -.111E-01 0.647E-03 -.285E+02 -.851E+01 -.872E+00 0.284E+02 0.882E+01 0.767E+00 0.864E-02 -.325E+00 0.971E-01 -.160E-01 0.435E-02 0.319E-02 0.175E+01 0.578E+01 0.379E+01 -.195E+01 -.573E+01 -.362E+01 0.195E+00 -.191E-01 -.190E+00 0.630E-02 0.460E-02 -.206E-02 0.617E+01 0.165E+02 -.775E+01 -.894E+01 -.181E+02 0.944E+01 0.276E+01 0.160E+01 -.172E+01 -.907E-02 0.428E-02 0.738E-03 -.660E+01 -.171E+01 -.455E+01 0.666E+01 0.172E+01 0.436E+01 0.242E-01 -.312E-01 0.218E+00 -.166E-01 0.565E-02 0.142E-02 -.667E+01 0.388E+01 0.320E+01 0.681E+01 -.417E+01 -.313E+01 -.149E+00 0.326E+00 -.756E-01 -.105E-01 -.320E-02 -.445E-02 0.200E+00 0.400E+01 0.946E-01 -.123E+00 -.399E+01 -.136E+00 -.734E-01 -.463E-03 0.669E-01 -.672E-03 -.160E-03 -.591E-02 0.300E+02 -.166E+02 0.483E+01 -.326E+02 0.185E+02 -.389E+01 0.260E+01 -.191E+01 -.898E+00 0.103E-01 0.109E-02 -.486E-03 0.295E+01 0.548E+01 0.310E+01 -.269E+01 -.512E+01 -.278E+01 -.246E+00 -.378E+00 -.370E+00 -.221E-03 0.319E-02 0.958E-02 -.771E+01 0.706E+01 0.585E+01 0.997E+01 -.908E+01 -.629E+01 -.224E+01 0.202E+01 0.422E+00 0.233E-02 -.845E-03 0.369E-03 -.300E+01 -.114E+01 0.167E+01 0.297E+01 0.116E+01 -.167E+01 -.204E-01 0.281E-01 -.203E-01 -.281E-02 -.295E-03 0.318E-03 -.190E+02 -.300E+01 0.597E+01 0.215E+02 0.407E+01 -.691E+01 -.257E+01 -.106E+01 0.918E+00 -.153E-02 0.193E-02 -.221E-03 0.121E+01 0.371E+00 -.128E+01 -.115E+01 -.437E+00 0.130E+01 -.212E-01 0.549E-02 -.206E-01 0.185E-02 0.586E-03 0.160E-02 -.161E+01 -.167E+01 0.175E+01 0.154E+01 0.175E+01 -.178E+01 0.423E-02 0.363E-01 0.561E-01 0.337E-02 -.193E-02 -.177E-02 -.430E+01 -.450E+01 0.906E+00 0.429E+01 0.443E+01 -.940E+00 -.202E-01 0.107E+00 -.302E-01 -.115E-02 -.210E-02 0.856E-03 -.215E+01 -.146E+01 -.322E+01 0.218E+01 0.148E+01 0.319E+01 0.322E-02 0.713E-02 0.357E-01 -.730E-03 -.175E-02 0.153E-02 0.169E+01 -.779E+00 -.191E+01 -.168E+01 0.709E+00 0.191E+01 -.220E-01 0.250E-01 -.498E-02 -.169E-02 -.783E-03 0.148E-02 0.575E+01 0.613E+00 0.161E+00 -.576E+01 -.658E+00 -.143E+00 -.175E-01 0.216E-01 -.228E-01 0.392E-02 -.448E-03 -.498E-03 0.254E+01 0.249E+00 -.201E+01 -.256E+01 -.272E+00 0.196E+01 -.122E-01 -.269E-01 0.703E-02 0.456E-02 0.811E-03 0.763E-03 -.105E+01 -.573E+00 0.442E+00 0.106E+01 0.635E+00 -.452E+00 -.377E-02 -.310E-01 0.325E-02 -.126E-02 0.896E-04 -.954E-03 0.145E+01 -.104E+00 0.967E+00 -.147E+01 0.821E-01 -.101E+01 0.937E-02 0.161E-02 -.959E-02 0.203E-02 -.586E-04 0.539E-03 0.118E+01 -.139E+01 -.278E+01 -.125E+01 0.136E+01 0.273E+01 0.308E-01 0.348E-01 0.173E-01 0.453E-02 0.597E-03 -.518E-03 0.247E+01 0.355E+00 -.215E+01 -.241E+01 -.324E+00 0.211E+01 -.266E-01 -.315E-01 0.745E-02 0.685E-03 -.412E-03 0.513E-03 0.451E+01 -.260E+00 0.842E+00 -.446E+01 0.178E+00 -.760E+00 0.112E-01 0.337E-01 -.433E-01 0.218E-02 -.420E-05 -.132E-02 -.145E+01 0.295E+00 -.116E+01 0.152E+01 -.375E+00 0.122E+01 0.104E-01 0.819E-01 0.151E-01 -.528E-02 -.315E-02 0.103E-02 -.156E+01 -.170E+01 -.250E+01 0.152E+01 0.172E+01 0.248E+01 -.234E-01 -.481E-01 0.319E-01 -.569E-02 0.143E-03 -.318E-03 0.447E+01 -.925E+00 0.325E+01 -.443E+01 0.969E+00 -.327E+01 0.266E-01 -.349E-01 0.265E-01 0.230E-02 0.678E-04 0.427E-03 -.449E+01 0.155E+01 0.326E+01 0.450E+01 -.155E+01 -.323E+01 -.382E-01 -.424E-01 0.698E-02 -.202E-02 0.564E-03 -.161E-04 ----------------------------------------------------------------------------------------------- -.521E+00 -.131E+00 0.129E+01 0.107E-13 -.164E-13 0.533E-14 0.482E+00 0.130E+00 -.131E+01 0.213E-01 0.193E-02 0.151E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40197 12.41754 6.06505 0.003460 -0.020358 -0.010169 14.47572 7.00515 9.64914 0.005629 0.049288 0.090801 6.77460 5.39405 5.10018 -0.034264 -0.008638 -0.004637 1.95814 3.41441 11.69651 -0.001537 0.034929 -0.022871 4.42801 1.08702 5.34824 -0.019128 -0.013708 -0.026073 7.52568 2.82909 10.49508 0.066266 -0.018157 0.030821 4.89550 -0.95428 12.06835 -0.022237 0.040578 -0.016393 10.03154 0.23530 6.72640 0.003468 0.004445 0.020170 -0.03829 8.54438 3.73237 0.006279 -0.034370 0.042928 2.87280 5.41987 4.28128 0.015518 -0.012178 -0.034249 1.09461 7.52973 3.49950 0.031732 0.004383 -0.019026 8.14544 7.81206 1.74750 -0.056206 0.047049 -0.020582 5.78759 1.63238 4.86878 -0.031174 0.012004 -0.019093 11.83533 12.51126 11.52914 0.042981 -0.059841 0.004227 1.85179 8.17284 0.25577 -0.062010 0.119582 0.033081 4.68092 8.68088 4.08135 -0.027515 0.028893 -0.063949 3.65888 7.40371 8.25021 0.030170 0.034076 0.012174 10.48068 8.95918 10.59619 -0.016512 -0.045171 -0.004381 14.28504 4.35248 5.37149 -0.018003 -0.023680 -0.004320 13.24219 2.80520 8.72508 -0.028473 -0.049267 -0.036071 10.61189 4.99984 6.13045 0.002285 0.031061 -0.007630 11.86590 3.31982 2.30537 -0.010053 -0.020491 -0.047855 -0.05313 11.00269 9.87999 -0.024845 0.008708 -0.036145 11.25166 5.24157 10.97671 0.031485 -0.000692 -0.027982 12.20079 8.24450 6.88270 0.064653 -0.047505 0.037155 6.70605 9.69533 8.08209 0.082705 -0.001637 0.069765 7.91258 6.71906 8.93403 -0.066509 -0.024681 0.009841 12.56137 -0.81307 2.97996 0.061358 0.008830 0.009110 8.03416 1.82690 3.01805 -0.029521 -0.043451 0.041356 ----------------------------------------------------------------------------------- total drift: -0.017740 0.001497 -0.004129 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9452309917 eV energy without entropy= -20.3558722145 energy(sigma->0) = -20.74877807 d Force = 0.5014303E-03[ 0.537E-03, 0.466E-03] d Energy = 0.5093901E-03-0.796E-05 d Force = 0.4047331E-01[ 0.400E-01, 0.409E-01] d Ewald = 0.4047306E-01 0.250E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.571E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 130.1009 eigenvalue spectrum of G is830.1490403.2833149.9908 59.7787 35.2398 35.2398 38.5540 38.5540 30.3426 30.3426 10.1319 10.1319 19.5737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3650363E-02 (-0.1349062E-01) number of electron 64.0000040 magnetization augmentation part -0.5517106 magnetization free energy = -0.209415744306E+02 energy without entropy= -0.203518648080E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1390889E-02 (-0.5103378E-03) number of electron 64.0000041 magnetization augmentation part -0.5265836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0276 0.0276 free energy = -0.209429653200E+02 energy without entropy= -0.203633191490E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1263052E-02 (-0.4192242E-03) number of electron 64.0000040 magnetization augmentation part -0.5525503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0749 0.1299 0.0199 free energy = -0.209417022677E+02 energy without entropy= -0.203510359799E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.2348054E-03 (-0.1300067E-03) number of electron 64.0000039 magnetization augmentation part -0.5641019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0811 0.1913 0.0327 0.0193 free energy = -0.209419370731E+02 energy without entropy= -0.203498936136E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 5) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.1667172E-03 (-0.6725918E-04) number of electron 64.0000040 magnetization augmentation part -0.5472826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1110 0.3165 0.0818 0.0191 0.0265 free energy = -0.209417703559E+02 energy without entropy= -0.203524308174E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 6) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.2129750E-03 (-0.8153823E-04) number of electron 64.0000040 magnetization augmentation part -0.5456900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1196 0.4304 0.1018 0.0284 0.0195 0.0179 free energy = -0.209419833309E+02 energy without entropy= -0.203546273055E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 7) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.2470166E-03 (-0.7911143E-04) number of electron 64.0000040 magnetization augmentation part -0.5521816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1541 0.6267 0.1551 0.0787 0.0277 0.0192 0.0170 free energy = -0.209417363142E+02 energy without entropy= -0.203523881768E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 8) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.3393126E-04 (-0.1529087E-04) number of electron 64.0000040 magnetization augmentation part -0.5503056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1480 0.6291 0.1693 0.0989 0.0748 0.0276 0.0193 0.0169 free energy = -0.209417702455E+02 energy without entropy= -0.203525029567E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 9) --------------------------------------- eigenvalue-minimisations : 224 total energy-change (2. order) :-0.2100369E-04 (-0.1033165E-04) number of electron 64.0000039 magnetization augmentation part -0.5528150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1372 0.6231 0.1910 0.1240 0.0769 0.0276 0.0170 0.0193 0.0189 free energy = -0.209417912492E+02 energy without entropy= -0.203513713920E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 10) --------------------------------------- eigenvalue-minimisations : 195 total energy-change (2. order) : 0.3325918E-04 (-0.8831172E-05) number of electron 64.0000040 magnetization augmentation part -0.5506648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1649 0.5250 0.5250 0.1696 0.1080 0.0748 0.0277 0.0193 0.0169 0.0177 free energy = -0.209417579900E+02 energy without entropy= -0.203524333259E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 11) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.1241348E-04 (-0.4453817E-05) number of electron 64.0000040 magnetization augmentation part -0.5506896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2371 0.8982 0.8982 0.1801 0.1426 0.0960 0.0748 0.0277 0.0193 0.0169 0.0177 free energy = -0.209417704035E+02 energy without entropy= -0.203524966370E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 12) --------------------------------------- eigenvalue-minimisations : 188 total energy-change (2. order) : 0.1037370E-06 (-0.3563735E-05) number of electron 64.0000040 magnetization augmentation part -0.5506896 magnetization free energy = -0.209417702998E+02 energy without entropy= -0.203520449345E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7983 2 -74.0062 3 -73.9874 4 -96.2157 5 -95.6608 6 -96.0905 7 -96.1009 8 -96.3155 9 -95.7410 10 -78.8802 11 -40.8547 12 -40.5319 13 -41.0645 14 -40.5965 15 -40.2404 16 -40.5006 17 -40.6234 18 -40.7040 19 -40.7314 20 -40.6039 21 -40.6808 22 -40.6235 23 -40.6220 24 -40.6790 25 -40.5085 26 -40.3027 27 -40.6474 28 -40.3602 29 -40.1420 E-fermi : -4.7859 XC(G=0): -3.4249 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6312 2.00000 2 -16.2710 2.00000 3 -16.2643 2.00000 4 -16.2158 2.00000 5 -12.5683 2.00000 6 -12.4501 2.00000 7 -11.7286 2.00000 8 -11.7218 2.00000 9 -11.6525 2.00000 10 -11.5964 2.00000 11 -7.2279 2.00000 12 -7.0799 2.00000 13 -5.2925 2.00200 14 -5.2222 2.00853 15 -5.1754 2.01888 16 -5.0900 2.05349 17 -5.0619 2.06496 18 -5.0364 2.07069 19 -5.0294 2.07090 20 -5.0160 2.06902 21 -4.9434 1.97336 22 -4.9324 1.94147 23 -4.9212 1.90268 24 -4.8892 1.75782 25 -4.8783 1.69683 26 -4.8667 1.62568 27 -4.8619 1.59466 28 -4.8518 1.52538 29 -4.8207 1.28937 30 -4.8140 1.23538 31 -4.8035 1.14816 32 -4.7965 1.08904 33 -4.7850 0.99205 34 -4.7630 0.80752 35 -4.7606 0.78716 36 -4.7473 0.67987 37 -4.7233 0.49804 38 -4.7111 0.41306 39 -4.6988 0.33455 40 -4.6877 0.26979 41 -4.6713 0.18478 42 -4.6548 0.11322 43 -4.6521 0.10272 44 -4.6350 0.04509 45 -4.6171 -0.00095 46 -4.6043 -0.02556 47 -4.5677 -0.06438 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2710 2.00000 3 -16.2643 2.00000 4 -16.2157 2.00000 5 -12.5683 2.00000 6 -12.4501 2.00000 7 -11.7285 2.00000 8 -11.7218 2.00000 9 -11.6525 2.00000 10 -11.5965 2.00000 11 -7.2278 2.00000 12 -7.0798 2.00000 13 -5.3022 2.00160 14 -5.2383 2.00628 15 -5.1424 2.03022 16 -5.1183 2.04048 17 -5.0761 2.05956 18 -5.0482 2.06888 19 -5.0370 2.07064 20 -4.9613 2.01431 21 -4.9443 1.97599 22 -4.9273 1.92466 23 -4.9151 1.87917 24 -4.8967 1.79655 25 -4.8707 1.65106 26 -4.8663 1.62323 27 -4.8481 1.49912 28 -4.8306 1.36758 29 -4.8245 1.31950 30 -4.8076 1.18237 31 -4.7993 1.11322 32 -4.7874 1.01284 33 -4.7799 0.94906 34 -4.7627 0.80480 35 -4.7552 0.74366 36 -4.7440 0.65355 37 -4.7298 0.54505 38 -4.7251 0.51083 39 -4.7094 0.40191 40 -4.6967 0.32162 41 -4.6785 0.22038 42 -4.6674 0.16671 43 -4.6379 0.05378 44 -4.6275 0.02408 45 -4.6132 -0.00918 46 -4.5968 -0.03700 47 -4.5919 -0.04353 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2710 2.00000 3 -16.2643 2.00000 4 -16.2157 2.00000 5 -12.5683 2.00000 6 -12.4501 2.00000 7 -11.7286 2.00000 8 -11.7218 2.00000 9 -11.6525 2.00000 10 -11.5964 2.00000 11 -7.2279 2.00000 12 -7.0798 2.00000 13 -5.2838 2.00243 14 -5.2071 2.01119 15 -5.1682 2.02107 16 -5.1494 2.02753 17 -5.0856 2.05544 18 -5.0450 2.06952 19 -5.0167 2.06921 20 -4.9797 2.04323 21 -4.9493 1.98842 22 -4.9361 1.95292 23 -4.8980 1.80277 24 -4.8897 1.76077 25 -4.8801 1.70736 26 -4.8659 1.62032 27 -4.8515 1.52352 28 -4.8372 1.41856 29 -4.8315 1.37499 30 -4.8119 1.21740 31 -4.7991 1.11144 32 -4.7925 1.05544 33 -4.7789 0.94047 34 -4.7640 0.81575 35 -4.7480 0.68549 36 -4.7321 0.56244 37 -4.7297 0.54465 38 -4.7205 0.47789 39 -4.7090 0.39959 40 -4.6873 0.26735 41 -4.6777 0.21620 42 -4.6669 0.16432 43 -4.6410 0.06363 44 -4.6316 0.03505 45 -4.6235 0.01372 46 -4.6168 -0.00174 47 -4.5650 -0.06572 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6310 2.00000 2 -16.2710 2.00000 3 -16.2643 2.00000 4 -16.2157 2.00000 5 -12.5683 2.00000 6 -12.4501 2.00000 7 -11.7285 2.00000 8 -11.7218 2.00000 9 -11.6525 2.00000 10 -11.5965 2.00000 11 -7.2278 2.00000 12 -7.0798 2.00000 13 -5.2884 2.00219 14 -5.2339 2.00683 15 -5.1784 2.01803 16 -5.1294 2.03559 17 -5.0797 2.05801 18 -5.0411 2.07016 19 -5.0089 2.06660 20 -4.9894 2.05371 21 -4.9447 1.97686 22 -4.9278 1.92633 23 -4.8999 1.81187 24 -4.8779 1.69468 25 -4.8652 1.61630 26 -4.8548 1.54629 27 -4.8453 1.47902 28 -4.8254 1.32673 29 -4.8153 1.24542 30 -4.8066 1.17360 31 -4.7995 1.11483 32 -4.7870 1.00912 33 -4.7833 0.97759 34 -4.7705 0.86953 35 -4.7620 0.79935 36 -4.7423 0.64011 37 -4.7365 0.59541 38 -4.7199 0.47349 39 -4.7158 0.44497 40 -4.7072 0.38758 41 -4.6759 0.20712 42 -4.6663 0.16146 43 -4.6415 0.06527 44 -4.6345 0.04349 45 -4.6302 0.03111 46 -4.5958 -0.03844 47 -4.5732 -0.06106 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.720 0.000 0.000 -0.000 0.000 0.000 -0.000 16.720 20.080 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.178 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.178 0.004 0.002 -13.465 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462 total augmentation occupancy for first ion, spin component: 1 2.702 -0.324 -0.013 -0.012 0.016 0.001 0.001 -0.003 -0.324 0.041 0.010 0.009 -0.011 -0.000 -0.000 0.000 -0.013 0.010 1.016 0.027 0.014 -0.001 -0.001 -0.000 -0.012 0.009 0.027 1.002 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.93104 -190.01261 -342.73009 -37.78690 -12.14986 3.00057 Hartree 328.58664 387.92099 260.65996 -26.28569 -11.02092 11.07981 E(xc) -193.35759 -193.24785 -193.37117 0.01364 -0.06809 -0.01092 Local -723.43266 -830.41618 -540.89431 68.21753 23.90464 -5.67142 n-local 173.51120 167.77728 164.15498 -1.85818 -0.04691 -3.90290 augment -34.79875 -33.50427 -32.49218 0.40537 0.04668 1.02723 Kinetic 668.56528 668.12774 665.19692 -2.97534 0.70365 -5.34887 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3876276 -17.8856090 -14.0066106 -0.2695725 1.3691911 0.1735136 in kB -11.4137538 -13.2666283 -10.3893861 -0.1999551 1.0155958 0.1287035 external PRESSURE = -11.6899227 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.117E+02 -.241E+00 -.456E+01 -.118E+02 0.465E+00 0.470E+01 0.146E+00 -.241E+00 -.148E+00 0.630E-02 -.414E-02 0.169E-02 0.960E+01 -.175E+01 -.405E+01 -.972E+01 0.181E+01 0.384E+01 0.127E+00 -.252E-01 0.314E+00 -.168E-02 0.114E-01 -.597E-02 -.285E+02 -.851E+01 -.852E+00 0.284E+02 0.882E+01 0.747E+00 0.113E-01 -.324E+00 0.973E-01 -.388E-02 0.425E-02 0.349E-02 0.174E+01 0.578E+01 0.376E+01 -.194E+01 -.574E+01 -.359E+01 0.196E+00 -.162E-01 -.190E+00 0.278E-02 0.539E-02 -.157E-02 0.618E+01 0.165E+02 -.777E+01 -.897E+01 -.181E+02 0.946E+01 0.276E+01 0.159E+01 -.172E+01 0.296E-02 -.699E-02 0.219E-02 -.663E+01 -.171E+01 -.456E+01 0.666E+01 0.173E+01 0.437E+01 0.278E-01 -.330E-01 0.227E+00 0.571E-02 0.390E-05 -.384E-02 -.669E+01 0.391E+01 0.319E+01 0.680E+01 -.418E+01 -.313E+01 -.145E+00 0.331E+00 -.728E-01 0.755E-02 -.117E-01 -.170E-02 0.219E+00 0.400E+01 0.776E-01 -.133E+00 -.399E+01 -.124E+00 -.749E-01 -.280E-02 0.658E-01 -.589E-02 -.547E-03 0.139E-02 0.300E+02 -.166E+02 0.488E+01 -.326E+02 0.185E+02 -.396E+01 0.259E+01 -.192E+01 -.883E+00 0.481E-02 -.784E-03 0.819E-02 0.292E+01 0.546E+01 0.311E+01 -.267E+01 -.511E+01 -.279E+01 -.248E+00 -.378E+00 -.367E+00 0.123E-01 0.176E-01 0.938E-02 -.770E+01 0.708E+01 0.582E+01 0.997E+01 -.909E+01 -.625E+01 -.224E+01 0.202E+01 0.417E+00 0.212E-02 0.983E-03 0.197E-02 -.300E+01 -.114E+01 0.168E+01 0.296E+01 0.116E+01 -.168E+01 -.204E-01 0.280E-01 -.201E-01 -.109E-02 0.678E-03 0.317E-03 -.190E+02 -.299E+01 0.599E+01 0.215E+02 0.406E+01 -.693E+01 -.257E+01 -.105E+01 0.921E+00 0.417E-03 -.956E-03 0.670E-03 0.121E+01 0.379E+00 -.127E+01 -.115E+01 -.443E+00 0.130E+01 -.214E-01 0.545E-02 -.206E-01 -.206E-02 -.101E-02 -.132E-02 -.161E+01 -.167E+01 0.176E+01 0.155E+01 0.175E+01 -.178E+01 0.414E-02 0.361E-01 0.562E-01 0.985E-03 0.154E-02 -.612E-03 -.429E+01 -.451E+01 0.908E+00 0.429E+01 0.443E+01 -.943E+00 -.201E-01 0.106E+00 -.301E-01 0.704E-04 0.412E-03 0.218E-02 -.216E+01 -.147E+01 -.322E+01 0.219E+01 0.149E+01 0.320E+01 0.305E-02 0.684E-02 0.358E-01 0.163E-02 0.204E-02 -.177E-02 0.168E+01 -.777E+00 -.191E+01 -.168E+01 0.707E+00 0.191E+01 -.220E-01 0.251E-01 -.505E-02 -.126E-02 -.132E-03 -.744E-03 0.577E+01 0.616E+00 0.161E+00 -.577E+01 -.662E+00 -.145E+00 -.175E-01 0.216E-01 -.230E-01 -.324E-03 0.528E-03 0.172E-02 0.255E+01 0.262E+00 -.200E+01 -.256E+01 -.284E+00 0.196E+01 -.118E-01 -.267E-01 0.745E-02 -.251E-02 0.433E-03 -.334E-02 -.106E+01 -.574E+00 0.436E+00 0.106E+01 0.636E+00 -.449E+00 -.399E-02 -.312E-01 0.321E-02 0.591E-05 -.720E-04 0.712E-03 0.145E+01 -.107E+00 0.974E+00 -.147E+01 0.841E-01 -.101E+01 0.952E-02 0.157E-02 -.930E-02 -.177E-02 0.550E-03 0.160E-02 0.119E+01 -.138E+01 -.278E+01 -.125E+01 0.136E+01 0.273E+01 0.309E-01 0.348E-01 0.172E-01 -.475E-03 -.253E-02 -.231E-02 0.246E+01 0.346E+00 -.215E+01 -.241E+01 -.316E+00 0.211E+01 -.268E-01 -.316E-01 0.728E-02 -.137E-02 0.885E-03 -.162E-02 0.451E+01 -.256E+00 0.832E+00 -.446E+01 0.176E+00 -.752E+00 0.114E-01 0.340E-01 -.435E-01 -.154E-03 -.821E-03 0.348E-03 -.145E+01 0.297E+00 -.117E+01 0.152E+01 -.379E+00 0.122E+01 0.107E-01 0.819E-01 0.149E-01 -.169E-02 -.118E-02 -.609E-03 -.156E+01 -.170E+01 -.250E+01 0.152E+01 0.172E+01 0.248E+01 -.234E-01 -.480E-01 0.318E-01 -.188E-02 0.187E-02 -.110E-02 0.447E+01 -.922E+00 0.325E+01 -.443E+01 0.967E+00 -.327E+01 0.265E-01 -.349E-01 0.267E-01 -.257E-03 -.848E-03 0.115E-02 -.448E+01 0.154E+01 0.326E+01 0.449E+01 -.154E+01 -.322E+01 -.380E-01 -.424E-01 0.699E-02 -.683E-03 -.612E-03 0.125E-02 ----------------------------------------------------------------------------------------------- -.513E+00 -.128E+00 0.127E+01 -.240E-13 -.204E-13 0.444E-14 0.475E+00 0.117E+00 -.128E+01 0.207E-01 0.161E-01 0.118E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40030 12.41778 6.06428 0.003404 -0.021034 -0.010194 14.47700 7.00300 9.64625 0.005653 0.049819 0.092509 6.77522 5.39499 5.10104 -0.033068 -0.008211 -0.004479 1.95667 3.41422 11.69597 -0.004006 0.037520 -0.023822 4.42892 1.08785 5.34955 -0.023677 -0.014780 -0.025445 7.52365 2.82931 10.49373 0.066602 -0.016952 0.032243 4.89704 -0.95302 12.06954 -0.021656 0.042873 -0.017459 10.03258 0.23524 6.72661 0.006162 0.003254 0.020416 -0.03869 8.54578 3.73051 0.005639 -0.034124 0.043586 2.87181 5.41955 4.28290 0.014971 -0.012393 -0.034562 1.09364 7.52983 3.50050 0.031318 0.003365 -0.017930 8.14674 7.81040 1.74864 -0.056274 0.046668 -0.020302 5.78820 1.63209 4.86904 -0.026626 0.012964 -0.020652 11.83239 12.51500 11.53130 0.042417 -0.059592 0.004662 1.85345 8.17017 0.25570 -0.062796 0.118902 0.033858 4.68200 8.67918 4.08361 -0.027059 0.026433 -0.063379 3.65767 7.40146 8.25032 0.029050 0.033383 0.012053 10.48165 8.96076 10.59596 -0.016757 -0.045129 -0.004681 14.28515 4.35311 5.36911 -0.017384 -0.023655 -0.005789 13.24413 2.80692 8.72861 -0.027535 -0.048494 -0.034068 10.61055 4.99769 6.13017 0.001068 0.030565 -0.008365 11.86702 3.32034 2.30849 -0.009612 -0.020715 -0.046902 -0.05382 11.00112 9.88021 -0.024166 0.008114 -0.036776 11.24994 5.24106 10.97673 0.030964 -0.001051 -0.028809 12.20131 8.24440 6.87833 0.065145 -0.046982 0.035951 6.70567 9.69703 8.07944 0.083519 -0.001306 0.068978 7.91360 6.71992 8.93328 -0.066393 -0.024971 0.009306 12.55979 -0.81368 2.97990 0.060683 0.009217 0.009155 8.03582 1.82742 3.01721 -0.029587 -0.043687 0.040895 ----------------------------------------------------------------------------------- total drift: -0.017021 0.004541 0.001372 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9417702998 eV energy without entropy= -20.3520449345 energy(sigma->0) = -20.74519518 d Force =-0.3461378E-02[-0.344E-02,-0.348E-02] d Energy =-0.3460692E-02-0.686E-06 d Force = 0.3422757E-01[ 0.340E-01, 0.344E-01] d Ewald = 0.3422786E-01-0.289E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.570E-02 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 111.5772 eigenvalue spectrum of G is788.6764197.3591108.3142 39.8579 39.8579 34.3947 34.3947 34.9456 8.4175 17.9549 17.9549 16.7981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2457961E-01 (-0.2295743E+00) number of electron 64.0000029 magnetization augmentation part -0.5538227 magnetization free energy = -0.209171907953E+02 energy without entropy= -0.203262099073E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2651167E-01 (-0.8683721E-02) number of electron 64.0000031 magnetization augmentation part -0.4358278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0258 0.0258 free energy = -0.209437024632E+02 energy without entropy= -0.204039430539E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.2337593E-01 (-0.7925006E-02) number of electron 64.0000030 magnetization augmentation part -0.5500830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0561 0.0936 0.0186 free energy = -0.209203265286E+02 energy without entropy= -0.203270717226E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.4921920E-02 (-0.3174045E-02) number of electron 64.0000026 magnetization augmentation part -0.6250144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0779 0.1885 0.0278 0.0173 free energy = -0.209252484490E+02 energy without entropy= -0.203220314515E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5576993E-02 (-0.1828088E-02) number of electron 64.0000030 magnetization augmentation part -0.5410357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0925 0.2586 0.0674 0.0173 0.0267 free energy = -0.209196714558E+02 energy without entropy= -0.203334304733E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3893773E-02 (-0.1402109E-02) number of electron 64.0000028 magnetization augmentation part -0.5481209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1242 0.4419 0.1149 0.0281 0.0172 0.0192 free energy = -0.209235652286E+02 energy without entropy= -0.203292932323E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 7) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.3400893E-02 (-0.1228017E-02) number of electron 64.0000029 magnetization augmentation part -0.5502640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1483 0.6029 0.1451 0.0781 0.0277 0.0172 0.0187 free energy = -0.209201643354E+02 energy without entropy= -0.203324147819E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 8) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.1846283E-02 (-0.7710068E-03) number of electron 64.0000027 magnetization augmentation part -0.5630808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1365 0.6343 0.1550 0.0838 0.0277 0.0171 0.0195 0.0182 free energy = -0.209220106189E+02 energy without entropy= -0.203281055348E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 9) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.2195231E-02 (-0.4968612E-03) number of electron 64.0000029 magnetization augmentation part -0.5500407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1544 0.5221 0.4163 0.1358 0.0800 0.0277 0.0190 0.0173 0.0174 free energy = -0.209198153881E+02 energy without entropy= -0.203303119957E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6390042E-03 (-0.1485509E-03) number of electron 64.0000029 magnetization augmentation part -0.5491699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2343 0.8444 0.8444 0.1467 0.1131 0.0785 0.0277 0.0190 0.0172 0.0174 free energy = -0.209204543923E+02 energy without entropy= -0.203308242526E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1161002E-03 (-0.1151649E-03) number of electron 64.0000029 magnetization augmentation part -0.5508162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2933 1.1875 1.1875 0.1639 0.1397 0.0955 0.0776 0.0277 0.0190 0.0172 0.0174 free energy = -0.209205704926E+02 energy without entropy= -0.203291761306E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1168403E-03 (-0.9675225E-04) number of electron 64.0000029 magnetization augmentation part -0.5496669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3264 1.9064 0.9623 0.2113 0.1519 0.1176 0.0833 0.0764 0.0277 0.0190 0.0172 0.0174 free energy = -0.209204536523E+02 energy without entropy= -0.203307135600E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 13) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) : 0.4441625E-04 (-0.3877460E-04) number of electron 64.0000029 magnetization augmentation part -0.5504998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3287 2.0777 0.9401 0.2639 0.1777 0.1386 0.1081 0.0819 0.0755 0.0277 0.0190 0.0172 0.0174 free energy = -0.209204092361E+02 energy without entropy= -0.203302116824E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 14) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1277427E-04 (-0.1867648E-04) number of electron 64.0000029 magnetization augmentation part -0.5505719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3379 2.1861 0.9153 0.4701 0.2120 0.1465 0.1248 0.0999 0.0809 0.0755 0.0277 0.0190 0.0172 0.0174 free energy = -0.209204220103E+02 energy without entropy= -0.203300027690E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 15) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1242304E-04 (-0.1401041E-04) number of electron 64.0000029 magnetization augmentation part -0.5499451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3353 2.2364 0.8842 0.6327 0.2215 0.1430 0.1430 0.1099 0.0874 0.0795 0.0750 0.0277 0.0190 0.0172 0.0174 free energy = -0.209204344334E+02 energy without entropy= -0.203310341846E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 16) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) : 0.2221550E-04 (-0.1063806E-04) number of electron 64.0000029 magnetization augmentation part -0.5513273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3348 2.2709 0.7929 0.7929 0.2624 0.1843 0.1671 0.1277 0.0277 0.0190 0.0172 0.0174 0.1022 0.0861 0.0748 0.0787 free energy = -0.209204122179E+02 energy without entropy= -0.203299400586E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 17) --------------------------------------- eigenvalue-minimisations : 290 total energy-change (2. order) :-0.2915208E-05 (-0.3426585E-05) number of electron 64.0000029 magnetization augmentation part -0.5513273 magnetization free energy = -0.209204151331E+02 energy without entropy= -0.203301963084E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7973 2 -74.0057 3 -73.9873 4 -96.2151 5 -95.6614 6 -96.0899 7 -96.0996 8 -96.3144 9 -95.7428 10 -78.8805 11 -40.8580 12 -40.5327 13 -41.0603 14 -40.5952 15 -40.2411 16 -40.5063 17 -40.6266 18 -40.7025 19 -40.7313 20 -40.6031 21 -40.6816 22 -40.6245 23 -40.6183 24 -40.6793 25 -40.5062 26 -40.3035 27 -40.6455 28 -40.3567 29 -40.1430 E-fermi : -4.7856 XC(G=0): -3.4255 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2709 2.00000 3 -16.2640 2.00000 4 -16.2153 2.00000 5 -12.5661 2.00000 6 -12.4528 2.00000 7 -11.7278 2.00000 8 -11.7214 2.00000 9 -11.6522 2.00000 10 -11.5962 2.00000 11 -7.2274 2.00000 12 -7.0825 2.00000 13 -5.2914 2.00203 14 -5.2207 2.00872 15 -5.1725 2.01966 16 -5.0897 2.05348 17 -5.0611 2.06515 18 -5.0353 2.07075 19 -5.0283 2.07087 20 -5.0165 2.06924 21 -4.9427 1.97247 22 -4.9313 1.93874 23 -4.9210 1.90293 24 -4.8890 1.75864 25 -4.8778 1.69543 26 -4.8668 1.62825 27 -4.8617 1.59520 28 -4.8515 1.52561 29 -4.8213 1.29651 30 -4.8142 1.23888 31 -4.8029 1.14578 32 -4.7961 1.08861 33 -4.7853 0.99683 34 -4.7625 0.80583 35 -4.7603 0.78722 36 -4.7467 0.67775 37 -4.7229 0.49688 38 -4.7109 0.41373 39 -4.6987 0.33602 40 -4.6865 0.26479 41 -4.6714 0.18649 42 -4.6545 0.11330 43 -4.6519 0.10297 44 -4.6347 0.04494 45 -4.6170 -0.00060 46 -4.6047 -0.02436 47 -4.5674 -0.06435 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6309 2.00000 2 -16.2709 2.00000 3 -16.2640 2.00000 4 -16.2153 2.00000 5 -12.5661 2.00000 6 -12.4528 2.00000 7 -11.7277 2.00000 8 -11.7214 2.00000 9 -11.6522 2.00000 10 -11.5963 2.00000 11 -7.2273 2.00000 12 -7.0825 2.00000 13 -5.3002 2.00166 14 -5.2363 2.00649 15 -5.1423 2.03014 16 -5.1175 2.04071 17 -5.0750 2.05987 18 -5.0480 2.06884 19 -5.0364 2.07066 20 -4.9604 2.01317 21 -4.9439 1.97559 22 -4.9266 1.92315 23 -4.9142 1.87672 24 -4.8963 1.79601 25 -4.8706 1.65238 26 -4.8655 1.61961 27 -4.8477 1.49854 28 -4.8298 1.36352 29 -4.8244 1.32128 30 -4.8079 1.18717 31 -4.7993 1.11527 32 -4.7876 1.01626 33 -4.7798 0.95054 34 -4.7626 0.80656 35 -4.7546 0.74107 36 -4.7441 0.65661 37 -4.7288 0.53970 38 -4.7245 0.50849 39 -4.7092 0.40229 40 -4.6965 0.32216 41 -4.6781 0.21965 42 -4.6671 0.16664 43 -4.6381 0.05545 44 -4.6267 0.02271 45 -4.6134 -0.00819 46 -4.5968 -0.03661 47 -4.5917 -0.04333 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6309 2.00000 2 -16.2709 2.00000 3 -16.2640 2.00000 4 -16.2153 2.00000 5 -12.5661 2.00000 6 -12.4528 2.00000 7 -11.7278 2.00000 8 -11.7213 2.00000 9 -11.6522 2.00000 10 -11.5962 2.00000 11 -7.2274 2.00000 12 -7.0825 2.00000 13 -5.2820 2.00251 14 -5.2050 2.01155 15 -5.1686 2.02084 16 -5.1478 2.02804 17 -5.0855 2.05536 18 -5.0436 2.06973 19 -5.0156 2.06900 20 -4.9793 2.04308 21 -4.9483 1.98668 22 -4.9352 1.95107 23 -4.8977 1.80276 24 -4.8896 1.76135 25 -4.8794 1.70506 26 -4.8661 1.62365 27 -4.8510 1.52202 28 -4.8377 1.42435 29 -4.8312 1.37468 30 -4.8115 1.21675 31 -4.7990 1.11325 32 -4.7925 1.05819 33 -4.7785 0.93972 34 -4.7641 0.81899 35 -4.7475 0.68378 36 -4.7323 0.56627 37 -4.7292 0.54305 38 -4.7196 0.47319 39 -4.7082 0.39622 40 -4.6875 0.26992 41 -4.6768 0.21320 42 -4.6669 0.16583 43 -4.6414 0.06578 44 -4.6315 0.03575 45 -4.6237 0.01514 46 -4.6161 -0.00259 47 -4.5652 -0.06548 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6309 2.00000 2 -16.2709 2.00000 3 -16.2640 2.00000 4 -16.2153 2.00000 5 -12.5661 2.00000 6 -12.4528 2.00000 7 -11.7278 2.00000 8 -11.7213 2.00000 9 -11.6522 2.00000 10 -11.5963 2.00000 11 -7.2273 2.00000 12 -7.0824 2.00000 13 -5.2860 2.00230 14 -5.2318 2.00707 15 -5.1783 2.01797 16 -5.1288 2.03571 17 -5.0809 2.05737 18 -5.0401 2.07026 19 -5.0072 2.06599 20 -4.9889 2.05346 21 -4.9439 1.97565 22 -4.9277 1.92682 23 -4.8995 1.81144 24 -4.8769 1.69020 25 -4.8650 1.61690 26 -4.8540 1.54314 27 -4.8448 1.47713 28 -4.8253 1.32817 29 -4.8149 1.24493 30 -4.8062 1.17288 31 -4.7985 1.10880 32 -4.7868 1.00985 33 -4.7831 0.97896 34 -4.7706 0.87356 35 -4.7615 0.79703 36 -4.7418 0.63899 37 -4.7358 0.59270 38 -4.7192 0.47066 39 -4.7159 0.44803 40 -4.7066 0.38541 41 -4.6753 0.20586 42 -4.6672 0.16730 43 -4.6406 0.06333 44 -4.6349 0.04561 45 -4.6295 0.03027 46 -4.5966 -0.03692 47 -4.5734 -0.06075 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000 16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.177 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.177 0.004 0.002 -13.464 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.468 -0.002 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.002 -13.462 total augmentation occupancy for first ion, spin component: 1 2.703 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003 -0.325 0.041 0.011 0.009 -0.011 -0.000 -0.000 0.000 -0.013 0.011 1.014 0.027 0.014 -0.001 -0.001 -0.000 -0.012 0.009 0.027 1.001 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.014 -0.008 1.025 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.64840 -190.59830 -342.88157 -37.89728 -12.24249 3.20560 Hartree 329.12121 387.29340 260.34601 -26.25285 -11.04669 11.08530 E(xc) -193.35354 -193.24379 -193.36587 0.01379 -0.06780 -0.01073 Local -724.20036 -829.13241 -540.42475 68.33736 24.07177 -5.92501 n-local 173.42783 167.73136 164.09916 -1.88591 -0.07188 -3.87328 augment -34.78553 -33.49853 -32.48605 0.41085 0.05343 1.02057 Kinetic 668.61585 668.08354 665.24162 -2.99890 0.67759 -5.35435 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3536465 -17.8954351 -14.0021579 -0.2729322 1.3739369 0.1480982 in kB -11.3885483 -13.2739169 -10.3860833 -0.2024471 1.0191160 0.1098516 external PRESSURE = -11.6828495 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+02 -.173E+00 -.455E+01 -.118E+02 0.396E+00 0.469E+01 0.145E+00 -.239E+00 -.149E+00 -.681E-02 -.482E-02 -.160E-02 0.960E+01 -.179E+01 -.411E+01 -.973E+01 0.186E+01 0.389E+01 0.142E+00 -.212E-01 0.313E+00 -.308E-02 0.399E-02 -.119E-02 -.284E+02 -.851E+01 -.824E+00 0.283E+02 0.882E+01 0.717E+00 0.130E-01 -.320E+00 0.949E-01 0.187E-02 -.416E-02 0.700E-02 0.180E+01 0.584E+01 0.381E+01 -.200E+01 -.579E+01 -.365E+01 0.197E+00 -.832E-03 -.188E+00 0.359E-02 -.809E-02 -.134E-03 0.629E+01 0.165E+02 -.784E+01 -.908E+01 -.181E+02 0.952E+01 0.278E+01 0.159E+01 -.171E+01 -.226E-02 -.678E-03 0.635E-03 -.662E+01 -.169E+01 -.458E+01 0.667E+01 0.171E+01 0.439E+01 0.273E-01 -.349E-01 0.232E+00 -.653E-02 -.258E-02 -.486E-02 -.666E+01 0.390E+01 0.322E+01 0.677E+01 -.419E+01 -.317E+01 -.124E+00 0.337E+00 -.628E-01 -.175E-02 0.217E-02 0.322E-03 0.122E+00 0.402E+01 0.326E-01 -.449E-01 -.401E+01 -.728E-01 -.777E-01 -.138E-01 0.561E-01 0.355E-02 -.124E-02 0.205E-03 0.299E+02 -.167E+02 0.505E+01 -.324E+02 0.186E+02 -.413E+01 0.258E+01 -.195E+01 -.863E+00 -.525E-02 0.194E-01 -.441E-02 0.298E+01 0.538E+01 0.313E+01 -.274E+01 -.501E+01 -.279E+01 -.239E+00 -.380E+00 -.373E+00 0.976E-02 -.383E-02 -.173E-02 -.767E+01 0.715E+01 0.571E+01 0.994E+01 -.918E+01 -.612E+01 -.223E+01 0.203E+01 0.400E+00 -.159E-02 0.431E-02 -.164E-02 -.299E+01 -.115E+01 0.170E+01 0.296E+01 0.117E+01 -.170E+01 -.205E-01 0.282E-01 -.201E-01 -.617E-03 0.188E-02 -.101E-02 -.190E+02 -.294E+01 0.603E+01 0.215E+02 0.399E+01 -.697E+01 -.257E+01 -.104E+01 0.925E+00 0.194E-02 0.736E-03 -.297E-03 0.118E+01 0.394E+00 -.127E+01 -.112E+01 -.454E+00 0.130E+01 -.218E-01 0.519E-02 -.210E-01 0.171E-02 -.339E-02 -.607E-03 -.163E+01 -.168E+01 0.175E+01 0.156E+01 0.175E+01 -.177E+01 0.388E-02 0.346E-01 0.554E-01 -.118E-03 0.295E-02 0.680E-03 -.426E+01 -.457E+01 0.908E+00 0.425E+01 0.448E+01 -.940E+00 -.199E-01 0.106E+00 -.307E-01 -.242E-03 0.150E-02 -.891E-03 -.216E+01 -.148E+01 -.324E+01 0.219E+01 0.151E+01 0.322E+01 0.312E-02 0.707E-02 0.357E-01 0.111E-02 0.355E-03 0.115E-02 0.166E+01 -.781E+00 -.191E+01 -.166E+01 0.710E+00 0.191E+01 -.222E-01 0.252E-01 -.515E-02 0.122E-03 0.115E-02 -.260E-03 0.576E+01 0.629E+00 0.166E+00 -.576E+01 -.672E+00 -.154E+00 -.178E-01 0.218E-01 -.235E-01 0.968E-03 -.221E-02 0.229E-02 0.256E+01 0.304E+00 -.200E+01 -.257E+01 -.322E+00 0.196E+01 -.105E-01 -.264E-01 0.856E-02 0.192E-03 -.240E-02 -.580E-03 -.108E+01 -.565E+00 0.417E+00 0.108E+01 0.628E+00 -.432E+00 -.412E-02 -.315E-01 0.323E-02 -.153E-02 -.318E-03 0.256E-02 0.145E+01 -.857E-01 0.992E+00 -.147E+01 0.700E-01 -.103E+01 0.990E-02 0.203E-02 -.921E-02 0.789E-03 -.286E-02 -.127E-03 0.118E+01 -.139E+01 -.278E+01 -.124E+01 0.136E+01 0.272E+01 0.311E-01 0.346E-01 0.172E-01 0.233E-04 0.131E-02 0.949E-04 0.241E+01 0.322E+00 -.213E+01 -.236E+01 -.295E+00 0.210E+01 -.272E-01 -.316E-01 0.749E-02 -.195E-03 0.132E-02 -.304E-02 0.447E+01 -.260E+00 0.809E+00 -.442E+01 0.180E+00 -.733E+00 0.111E-01 0.349E-01 -.436E-01 0.202E-03 0.236E-02 0.240E-03 -.146E+01 0.293E+00 -.120E+01 0.153E+01 -.371E+00 0.125E+01 0.105E-01 0.826E-01 0.146E-01 0.884E-03 0.739E-04 0.189E-02 -.155E+01 -.173E+01 -.250E+01 0.151E+01 0.174E+01 0.248E+01 -.235E-01 -.485E-01 0.320E-01 -.551E-03 0.584E-03 0.487E-04 0.444E+01 -.922E+00 0.324E+01 -.441E+01 0.968E+00 -.326E+01 0.264E-01 -.346E-01 0.267E-01 0.251E-02 -.152E-02 0.761E-03 -.448E+01 0.154E+01 0.327E+01 0.449E+01 -.154E+01 -.324E+01 -.384E-01 -.425E-01 0.681E-02 -.193E-02 -.206E-02 0.118E-02 ----------------------------------------------------------------------------------------------- -.545E+00 -.117E+00 0.128E+01 -.213E-13 -.600E-14 0.000E+00 0.534E+00 0.113E+00 -.127E+01 -.322E-02 0.391E-02 -.330E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39841 12.42416 6.06420 0.003014 -0.020615 -0.009078 14.47903 6.99853 9.63272 0.012905 0.051856 0.091463 6.78170 5.39682 5.10000 -0.032629 -0.006546 -0.005487 1.95687 3.41174 11.70672 -0.000925 0.041566 -0.022474 4.43710 1.09094 5.35433 -0.015370 -0.009684 -0.027082 7.51086 2.83034 10.48655 0.070750 -0.020785 0.036596 4.90689 -0.96111 12.08063 -0.017831 0.046716 -0.016027 10.03027 0.23769 6.72494 0.003023 -0.000391 0.015900 -0.04280 8.54993 3.72468 0.008506 -0.038697 0.048792 2.87552 5.41979 4.28521 0.016614 -0.012343 -0.035131 1.08723 7.52928 3.50309 0.028527 0.004474 -0.017928 8.15655 7.80292 1.75124 -0.056864 0.046833 -0.020149 5.79771 1.63111 4.87077 -0.035842 0.008765 -0.017301 11.82172 12.52765 11.52778 0.040702 -0.059140 0.002332 1.86206 8.14589 0.24879 -0.065224 0.113636 0.031364 4.68905 8.67049 4.09233 -0.026563 0.021513 -0.063396 3.65088 7.39991 8.24612 0.028419 0.035258 0.011584 10.48518 8.96701 10.59830 -0.017796 -0.045020 -0.005130 14.28322 4.35870 5.36471 -0.019215 -0.022914 -0.009185 13.25397 2.81168 8.74184 -0.023367 -0.047689 -0.027937 10.61159 4.99437 6.13057 -0.000421 0.030888 -0.009654 11.86879 3.33213 2.31361 -0.008846 -0.016547 -0.046197 -0.05190 10.99887 9.88759 -0.022744 0.007072 -0.037549 11.24017 5.24379 10.98824 0.026920 -0.002787 -0.025962 12.18619 8.24892 6.87047 0.062791 -0.042929 0.032468 6.68951 9.69388 8.06392 0.079963 0.004178 0.065902 7.92734 6.71823 8.93270 -0.065130 -0.032600 0.011211 12.54851 -0.81824 2.97417 0.058197 0.010003 0.008560 8.03776 1.83348 3.01070 -0.031564 -0.044073 0.039496 ----------------------------------------------------------------------------------- total drift: -0.013757 0.000482 0.005503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9204151331 eV energy without entropy= -20.3301963084 energy(sigma->0) = -20.72367552 d Force =-0.2132328E-01[-0.210E-01,-0.216E-01] d Energy =-0.2135517E-01 0.319E-04 d Force = 0.4545418E+00[ 0.451E+00, 0.458E+00] d Ewald = 0.4545501E+00-0.829E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.559E-02 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 50.6856 eigenvalue spectrum of G is270.7969 39.1400 39.1400 28.2973 18.9337 18.9337 12.1547 12.1547 16.6193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2261798E-01 (-0.2189687E+00) number of electron 64.0000018 magnetization augmentation part -0.5554289 magnetization free energy = -0.208977942418E+02 energy without entropy= -0.203060041937E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 451 total energy-change (2. order) :-0.3525378E-01 (-0.1101394E-01) number of electron 64.0000027 magnetization augmentation part -0.3843197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0299 0.0299 free energy = -0.209330480266E+02 energy without entropy= -0.204069001672E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) : 0.3004528E-01 (-0.8368166E-02) number of electron 64.0000014 magnetization augmentation part -0.5875633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0628 0.1051 0.0205 free energy = -0.209030027478E+02 energy without entropy= -0.202977682551E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 651 total energy-change (2. order) :-0.4161440E-02 (-0.4072628E-02) number of electron 64.0000017 magnetization augmentation part -0.6163525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0736 0.1736 0.0288 0.0185 free energy = -0.209071641880E+02 energy without entropy= -0.203090400689E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 5) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.7296162E-02 (-0.1852668E-02) number of electron 64.0000018 magnetization augmentation part -0.5417014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1043 0.2802 0.0907 0.0280 0.0183 free energy = -0.208998680263E+02 energy without entropy= -0.203102492408E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4455026E-02 (-0.1573928E-02) number of electron 64.0000019 magnetization augmentation part -0.5460026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1108 0.3750 0.1095 0.0288 0.0183 0.0222 free energy = -0.209043230528E+02 energy without entropy= -0.203136605667E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 7) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) : 0.3241696E-02 (-0.1517288E-02) number of electron 64.0000017 magnetization augmentation part -0.5487440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1566 0.6437 0.1522 0.0786 0.0281 0.0182 0.0189 free energy = -0.209010813571E+02 energy without entropy= -0.203161524605E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 8) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) : 0.4603718E-04 (-0.4226358E-03) number of electron 64.0000018 magnetization augmentation part -0.5504300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1407 0.6471 0.1544 0.0805 0.0379 0.0281 0.0181 0.0190 free energy = -0.209010353200E+02 energy without entropy= -0.203098508808E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 9) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.9970863E-04 (-0.2678116E-03) number of electron 64.0000018 magnetization augmentation part -0.5491818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1568 0.5753 0.3761 0.1432 0.0778 0.0281 0.0190 0.0181 0.0169 free energy = -0.209011350286E+02 energy without entropy= -0.203116212797E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2816261E-03 (-0.1685473E-03) number of electron 64.0000018 magnetization augmentation part -0.5480819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2296 0.8117 0.8117 0.1484 0.1350 0.0774 0.0281 0.0190 0.0181 0.0170 free energy = -0.209008534025E+02 energy without entropy= -0.203104187692E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 11) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.1303489E-03 (-0.6503570E-04) number of electron 64.0000018 magnetization augmentation part -0.5506287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3002 1.1959 1.1959 0.1882 0.1511 0.1108 0.0774 0.0281 0.0190 0.0181 0.0170 free energy = -0.209009837514E+02 energy without entropy= -0.203100356260E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.5098126E-04 (-0.5433104E-04) number of electron 64.0000018 magnetization augmentation part -0.5522287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3305 1.8622 0.9777 0.2385 0.1622 0.1367 0.0774 0.0984 0.0281 0.0190 0.0181 0.0170 free energy = -0.209009327702E+02 energy without entropy= -0.203094085888E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.3761593E-04 (-0.3373072E-04) number of electron 64.0000018 magnetization augmentation part -0.5510323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3385 2.0751 0.9467 0.3197 0.1944 0.1454 0.1257 0.0773 0.0954 0.0281 0.0190 0.0181 0.0170 free energy = -0.209008951542E+02 energy without entropy= -0.203099827427E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 14) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.2594505E-04 (-0.2265485E-04) number of electron 64.0000018 magnetization augmentation part -0.5515828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3367 2.1763 0.9266 0.4284 0.2174 0.1477 0.1377 0.1016 0.0774 0.0820 0.0281 0.0190 0.0181 0.0170 free energy = -0.209009210993E+02 energy without entropy= -0.203096377125E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 15) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.2328427E-04 (-0.1402202E-04) number of electron 64.0000018 magnetization augmentation part -0.5509371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3244 2.1937 0.9168 0.4262 0.2374 0.1518 0.1518 0.1329 0.0964 0.0775 0.0750 0.0281 0.0190 0.0181 0.0170 free energy = -0.209008978150E+02 energy without entropy= -0.203099884355E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 16) --------------------------------------- eigenvalue-minimisations : 267 total energy-change (2. order) : 0.5741276E-07 (-0.4602991E-05) number of electron 64.0000018 magnetization augmentation part -0.5509371 magnetization free energy = -0.209008977576E+02 energy without entropy= -0.203098655523E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7970 2 -74.0055 3 -73.9889 4 -96.2155 5 -95.6565 6 -96.0880 7 -96.0986 8 -96.3147 9 -95.7453 10 -78.8810 11 -40.8619 12 -40.5331 13 -41.0622 14 -40.5933 15 -40.2441 16 -40.5129 17 -40.6304 18 -40.7019 19 -40.7321 20 -40.6051 21 -40.6810 22 -40.6246 23 -40.6159 24 -40.6794 25 -40.5005 26 -40.3023 27 -40.6455 28 -40.3545 29 -40.1447 E-fermi : -4.7855 XC(G=0): -3.4258 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6311 2.00000 2 -16.2709 2.00000 3 -16.2644 2.00000 4 -16.2153 2.00000 5 -12.5654 2.00000 6 -12.4569 2.00000 7 -11.7276 2.00000 8 -11.7215 2.00000 9 -11.6519 2.00000 10 -11.5956 2.00000 11 -7.2259 2.00000 12 -7.0858 2.00000 13 -5.2903 2.00208 14 -5.2197 2.00886 15 -5.1694 2.02055 16 -5.0895 2.05351 17 -5.0605 2.06531 18 -5.0343 2.07081 19 -5.0280 2.07087 20 -5.0171 2.06942 21 -4.9425 1.97220 22 -4.9310 1.93820 23 -4.9207 1.90248 24 -4.8884 1.75576 25 -4.8776 1.69526 26 -4.8669 1.62978 27 -4.8613 1.59280 28 -4.8516 1.52676 29 -4.8218 1.30134 30 -4.8147 1.24409 31 -4.8022 1.14064 32 -4.7962 1.09026 33 -4.7857 1.00118 34 -4.7622 0.80430 35 -4.7599 0.78470 36 -4.7463 0.67492 37 -4.7228 0.49671 38 -4.7109 0.41438 39 -4.6989 0.33776 40 -4.6862 0.26344 41 -4.6717 0.18858 42 -4.6545 0.11333 43 -4.6520 0.10384 44 -4.6343 0.04418 45 -4.6169 -0.00051 46 -4.6055 -0.02288 47 -4.5678 -0.06412 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6310 2.00000 2 -16.2709 2.00000 3 -16.2644 2.00000 4 -16.2153 2.00000 5 -12.5653 2.00000 6 -12.4569 2.00000 7 -11.7275 2.00000 8 -11.7215 2.00000 9 -11.6519 2.00000 10 -11.5956 2.00000 11 -7.2259 2.00000 12 -7.0857 2.00000 13 -5.2986 2.00172 14 -5.2348 2.00667 15 -5.1416 2.03040 16 -5.1171 2.04084 17 -5.0740 2.06025 18 -5.0482 2.06878 19 -5.0358 2.07070 20 -4.9600 2.01268 21 -4.9434 1.97451 22 -4.9263 1.92248 23 -4.9134 1.87370 24 -4.8965 1.79735 25 -4.8708 1.65402 26 -4.8649 1.61661 27 -4.8473 1.49624 28 -4.8293 1.36056 29 -4.8250 1.32660 30 -4.8083 1.19131 31 -4.7995 1.11778 32 -4.7875 1.01679 33 -4.7797 0.95082 34 -4.7627 0.80849 35 -4.7542 0.73844 36 -4.7442 0.65797 37 -4.7279 0.53432 38 -4.7241 0.50657 39 -4.7092 0.40308 40 -4.6967 0.32409 41 -4.6783 0.22117 42 -4.6670 0.16668 43 -4.6385 0.05683 44 -4.6263 0.02182 45 -4.6144 -0.00594 46 -4.5970 -0.03628 47 -4.5912 -0.04391 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6310 2.00000 2 -16.2709 2.00000 3 -16.2644 2.00000 4 -16.2153 2.00000 5 -12.5653 2.00000 6 -12.4569 2.00000 7 -11.7276 2.00000 8 -11.7215 2.00000 9 -11.6520 2.00000 10 -11.5955 2.00000 11 -7.2259 2.00000 12 -7.0857 2.00000 13 -5.2803 2.00260 14 -5.2034 2.01186 15 -5.1688 2.02077 16 -5.1462 2.02860 17 -5.0855 2.05532 18 -5.0431 2.06980 19 -5.0147 2.06879 20 -4.9793 2.04318 21 -4.9479 1.98595 22 -4.9347 1.94981 23 -4.8974 1.80195 24 -4.8891 1.75969 25 -4.8786 1.70116 26 -4.8666 1.62746 27 -4.8504 1.51844 28 -4.8383 1.43006 29 -4.8312 1.37562 30 -4.8113 1.21583 31 -4.7992 1.11511 32 -4.7927 1.06045 33 -4.7781 0.93694 34 -4.7644 0.82226 35 -4.7471 0.68093 36 -4.7324 0.56774 37 -4.7287 0.54007 38 -4.7190 0.46994 39 -4.7076 0.39280 40 -4.6878 0.27260 41 -4.6767 0.21302 42 -4.6677 0.16986 43 -4.6417 0.06713 44 -4.6320 0.03749 45 -4.6235 0.01485 46 -4.6159 -0.00276 47 -4.5654 -0.06533 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6309 2.00000 2 -16.2709 2.00000 3 -16.2643 2.00000 4 -16.2153 2.00000 5 -12.5653 2.00000 6 -12.4569 2.00000 7 -11.7276 2.00000 8 -11.7215 2.00000 9 -11.6520 2.00000 10 -11.5956 2.00000 11 -7.2259 2.00000 12 -7.0857 2.00000 13 -5.2840 2.00239 14 -5.2299 2.00732 15 -5.1786 2.01786 16 -5.1279 2.03608 17 -5.0818 2.05695 18 -5.0392 2.07037 19 -5.0065 2.06575 20 -4.9886 2.05332 21 -4.9436 1.97518 22 -4.9278 1.92741 23 -4.8989 1.80923 24 -4.8761 1.68602 25 -4.8648 1.61592 26 -4.8533 1.53843 27 -4.8445 1.47586 28 -4.8259 1.33369 29 -4.8148 1.24469 30 -4.8058 1.17066 31 -4.7981 1.10606 32 -4.7863 1.00654 33 -4.7828 0.97672 34 -4.7710 0.87726 35 -4.7613 0.79648 36 -4.7416 0.63825 37 -4.7354 0.59022 38 -4.7191 0.47057 39 -4.7161 0.44999 40 -4.7064 0.38505 41 -4.6751 0.20525 42 -4.6681 0.17174 43 -4.6400 0.06170 44 -4.6357 0.04815 45 -4.6291 0.02929 46 -4.5977 -0.03514 47 -4.5741 -0.06016 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000 16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.340 0.003 0.001 -10.177 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.180 -0.001 -0.000 -0.000 0.001 -0.001 -7.339 0.002 -0.001 -10.176 0.000 0.000 -10.177 0.004 0.002 -13.464 0.006 0.003 0.000 0.000 0.004 -10.180 -0.001 0.006 -13.467 -0.001 -0.000 -0.000 0.002 -0.001 -10.176 0.003 -0.001 -13.462 total augmentation occupancy for first ion, spin component: 1 2.703 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003 -0.325 0.041 0.011 0.009 -0.011 -0.000 -0.000 0.000 -0.013 0.011 1.016 0.027 0.014 -0.001 -0.001 -0.000 -0.012 0.009 0.027 1.002 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.23816 -190.92676 -343.17056 -37.99965 -12.31122 3.19224 Hartree 329.55599 387.06036 260.10894 -26.29894 -10.99854 11.02685 E(xc) -193.35411 -193.24399 -193.36572 0.01295 -0.06695 -0.00948 Local -725.04153 -828.57837 -539.88901 68.51017 24.16481 -5.87304 n-local 173.41130 167.71948 164.07946 -1.90203 -0.10951 -3.86867 augment -34.78453 -33.50027 -32.48602 0.41615 0.06261 1.01791 Kinetic 668.69439 668.13537 665.32810 -2.99065 0.62851 -5.36322 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2873628 -17.8648977 -13.9255364 -0.2520117 1.3697190 0.1226054 in kB -11.3393825 -13.2512658 -10.3292494 -0.1869294 1.0159873 0.0909424 external PRESSURE = -11.6399659 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+02 -.132E+00 -.450E+01 -.117E+02 0.350E+00 0.465E+01 0.147E+00 -.242E+00 -.153E+00 -.269E-02 0.282E-02 -.129E-01 0.965E+01 -.183E+01 -.424E+01 -.977E+01 0.191E+01 0.401E+01 0.155E+00 -.178E-01 0.318E+00 -.183E-01 -.223E-02 0.102E-02 -.284E+02 -.849E+01 -.752E+00 0.284E+02 0.881E+01 0.657E+00 0.827E-02 -.316E+00 0.898E-01 0.260E-02 -.380E-02 -.228E-02 0.186E+01 0.581E+01 0.374E+01 -.207E+01 -.577E+01 -.357E+01 0.206E+00 -.418E-02 -.201E+00 0.669E-02 -.360E-02 0.659E-02 0.636E+01 0.165E+02 -.785E+01 -.917E+01 -.181E+02 0.954E+01 0.278E+01 0.158E+01 -.171E+01 0.997E-02 0.697E-03 -.423E-02 -.668E+01 -.169E+01 -.465E+01 0.673E+01 0.171E+01 0.445E+01 0.136E-01 -.435E-01 0.240E+00 -.148E-02 -.970E-03 -.152E-02 -.666E+01 0.393E+01 0.318E+01 0.675E+01 -.424E+01 -.312E+01 -.120E+00 0.358E+00 -.853E-01 0.112E-01 0.995E-03 0.582E-02 0.972E-01 0.404E+01 -.695E-02 -.158E-01 -.402E+01 -.223E-01 -.696E-01 -.224E-01 0.377E-01 -.696E-02 -.249E-02 0.107E-02 0.297E+02 -.166E+02 0.523E+01 -.323E+02 0.186E+02 -.433E+01 0.256E+01 -.198E+01 -.833E+00 -.646E-02 0.625E-02 -.603E-02 0.312E+01 0.527E+01 0.325E+01 -.288E+01 -.490E+01 -.290E+01 -.220E+00 -.375E+00 -.371E+00 0.179E-02 -.956E-02 -.108E-01 -.767E+01 0.725E+01 0.563E+01 0.992E+01 -.928E+01 -.604E+01 -.223E+01 0.203E+01 0.387E+00 0.163E-02 -.716E-03 -.190E-02 -.298E+01 -.117E+01 0.173E+01 0.295E+01 0.119E+01 -.172E+01 -.204E-01 0.279E-01 -.197E-01 -.505E-04 0.241E-02 -.241E-02 -.190E+02 -.288E+01 0.609E+01 0.215E+02 0.393E+01 -.704E+01 -.257E+01 -.104E+01 0.932E+00 -.106E-02 -.183E-02 -.256E-03 0.118E+01 0.396E+00 -.128E+01 -.111E+01 -.459E+00 0.130E+01 -.219E-01 0.501E-02 -.211E-01 -.239E-02 -.240E-02 0.763E-03 -.164E+01 -.167E+01 0.170E+01 0.157E+01 0.175E+01 -.173E+01 0.367E-02 0.334E-01 0.540E-01 0.608E-03 0.179E-02 0.316E-02 -.424E+01 -.465E+01 0.933E+00 0.423E+01 0.456E+01 -.959E+00 -.195E-01 0.105E+00 -.308E-01 0.163E-02 0.224E-02 -.322E-02 -.217E+01 -.149E+01 -.327E+01 0.219E+01 0.152E+01 0.324E+01 0.322E-02 0.704E-02 0.357E-01 0.284E-02 -.272E-03 0.601E-03 0.165E+01 -.785E+00 -.191E+01 -.164E+01 0.714E+00 0.191E+01 -.224E-01 0.251E-01 -.522E-02 -.263E-02 -.134E-03 0.114E-02 0.573E+01 0.618E+00 0.198E+00 -.574E+01 -.665E+00 -.183E+00 -.182E-01 0.214E-01 -.234E-01 0.501E-03 0.259E-03 -.796E-04 0.259E+01 0.341E+00 -.200E+01 -.259E+01 -.360E+00 0.197E+01 -.944E-02 -.260E-01 0.927E-02 -.276E-02 0.283E-03 -.150E-03 -.110E+01 -.576E+00 0.402E+00 0.110E+01 0.633E+00 -.418E+00 -.445E-02 -.326E-01 0.327E-02 -.321E-03 0.907E-03 0.204E-02 0.144E+01 -.802E-01 0.103E+01 -.146E+01 0.653E-01 -.106E+01 0.102E-01 0.230E-02 -.870E-02 -.609E-03 -.138E-02 -.586E-03 0.120E+01 -.137E+01 -.278E+01 -.125E+01 0.134E+01 0.273E+01 0.315E-01 0.347E-01 0.174E-01 -.183E-02 -.126E-05 0.208E-02 0.238E+01 0.307E+00 -.213E+01 -.232E+01 -.280E+00 0.210E+01 -.274E-01 -.314E-01 0.743E-02 -.277E-02 0.198E-02 -.136E-02 0.446E+01 -.243E+00 0.778E+00 -.441E+01 0.172E+00 -.705E+00 0.114E-01 0.361E-01 -.440E-01 -.223E-02 0.814E-04 0.215E-03 -.149E+01 0.289E+00 -.123E+01 0.156E+01 -.366E+00 0.128E+01 0.991E-02 0.828E-01 0.143E-01 0.386E-02 0.133E-02 0.206E-02 -.156E+01 -.175E+01 -.251E+01 0.152E+01 0.176E+01 0.249E+01 -.235E-01 -.485E-01 0.320E-01 0.123E-02 0.798E-03 0.271E-02 0.442E+01 -.930E+00 0.325E+01 -.439E+01 0.975E+00 -.327E+01 0.266E-01 -.347E-01 0.268E-01 -.844E-03 -.134E-02 -.728E-03 -.446E+01 0.154E+01 0.329E+01 0.447E+01 -.154E+01 -.325E+01 -.383E-01 -.426E-01 0.708E-02 -.212E-02 -.281E-02 -.328E-03 ----------------------------------------------------------------------------------------------- -.562E+00 -.971E-01 0.131E+01 0.293E-13 -.400E-14 0.444E-14 0.559E+00 0.977E-01 -.129E+01 -.109E-01 -.107E-01 -.194E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39952 12.42836 6.06613 0.004206 -0.020895 -0.009721 14.48189 6.99335 9.61854 0.019226 0.052983 0.094922 6.78509 5.39997 5.09897 -0.034494 -0.004120 -0.007411 1.95713 3.40613 11.71024 0.003014 0.037768 -0.026669 4.44261 1.09381 5.36050 -0.020608 -0.010173 -0.022240 7.49632 2.83135 10.47719 0.064981 -0.023735 0.037751 4.91149 -0.96329 12.08413 -0.016779 0.055080 -0.022790 10.03187 0.24088 6.72087 0.005270 -0.004356 0.009465 -0.04946 8.55629 3.72319 0.001724 -0.036031 0.059918 2.87966 5.42234 4.28991 0.022807 -0.009657 -0.034873 1.07854 7.53207 3.50774 0.027488 0.004876 -0.019383 8.16540 7.79447 1.75557 -0.056376 0.045201 -0.018018 5.80325 1.62946 4.87364 -0.028535 0.011223 -0.020103 11.81526 12.53681 11.52468 0.040076 -0.059535 0.001425 1.86999 8.12299 0.24043 -0.066641 0.108557 0.025316 4.69512 8.66042 4.10279 -0.026042 0.011093 -0.060032 3.64713 7.39473 8.24400 0.027834 0.036917 0.011331 10.48684 8.97024 10.59841 -0.019206 -0.046091 -0.005789 14.28018 4.35962 5.36703 -0.023502 -0.024827 -0.008591 13.26383 2.82029 8.74787 -0.018957 -0.044239 -0.025010 10.61115 4.98524 6.13045 -0.002495 0.025695 -0.011542 11.87078 3.34026 2.32478 -0.008490 -0.013613 -0.042343 -0.04745 10.99695 9.89439 -0.020462 0.008023 -0.037128 11.23156 5.24555 10.99573 0.024039 -0.002144 -0.025044 12.17687 8.25869 6.86206 0.063855 -0.034561 0.029034 6.67347 9.69335 8.04994 0.075220 0.007312 0.064891 7.93841 6.72013 8.93179 -0.063438 -0.036070 0.012853 12.53956 -0.82223 2.96968 0.056999 0.009356 0.008660 8.04334 1.84065 3.00629 -0.030716 -0.044033 0.041120 ----------------------------------------------------------------------------------- total drift: -0.013744 -0.010133 0.001148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.9008977576 eV energy without entropy= -20.3098655523 energy(sigma->0) = -20.70388702 d Force =-0.1945821E-01[-0.190E-01,-0.199E-01] d Energy =-0.1951738E-01 0.592E-04 d Force = 0.2071979E+00[ 0.203E+00, 0.212E+00] d Ewald = 0.2072062E+00-0.830E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.545E-02 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 60.1893 eigenvalue spectrum of G is283.6420140.0057 32.9368 32.9368 29.2472 29.2472 10.7418 13.5138 13.5138 16.1079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.7700656E-02 (-0.1483879E+00) number of electron 64.0000019 magnetization augmentation part -0.5448315 magnetization free energy = -0.208931971591E+02 energy without entropy= -0.203042609808E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5375151E-01 (-0.1660149E-01) number of electron 64.0000013 magnetization augmentation part -0.7477825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0236 0.0236 free energy = -0.209469486695E+02 energy without entropy= -0.203085394002E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) : 0.5147819E-01 (-0.1781849E-01) number of electron 64.0000018 magnetization augmentation part -0.5591613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0488 0.0789 0.0188 free energy = -0.208954704783E+02 energy without entropy= -0.203065024888E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.8796114E-02 (-0.5921046E-02) number of electron 64.0000022 magnetization augmentation part -0.4753147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0662 0.1543 0.0270 0.0173 free energy = -0.209042665922E+02 energy without entropy= -0.203273009663E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 5) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.9920981E-02 (-0.2669185E-02) number of electron 64.0000019 magnetization augmentation part -0.5466431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0653 0.1745 0.0448 0.0173 0.0245 free energy = -0.208943456117E+02 energy without entropy= -0.203063998408E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 6) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3530923E-02 (-0.1597835E-02) number of electron 64.0000016 magnetization augmentation part -0.5760427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1102 0.3674 0.1210 0.0270 0.0171 0.0188 free energy = -0.208978765344E+02 energy without entropy= -0.203044469674E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1859890E-02 (-0.1358251E-02) number of electron 64.0000020 magnetization augmentation part -0.5478955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1346 0.5327 0.1376 0.0742 0.0272 0.0186 0.0171 free energy = -0.208960166441E+02 energy without entropy= -0.203038747424E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 8) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.3363890E-02 (-0.1515899E-02) number of electron 64.0000015 magnetization augmentation part -0.5737686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1348 0.6224 0.1512 0.0884 0.0272 0.0170 0.0190 0.0181 free energy = -0.208993805342E+02 energy without entropy= -0.202984985653E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 9) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.5152615E-02 (-0.1232365E-02) number of electron 64.0000019 magnetization augmentation part -0.5477885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1486 0.6784 0.2234 0.1277 0.0785 0.0272 0.0188 0.0171 0.0175 free energy = -0.208942279194E+02 energy without entropy= -0.203048221235E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1285991E-02 (-0.1991813E-03) number of electron 64.0000019 magnetization augmentation part -0.5508649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1666 0.5400 0.5400 0.1483 0.1134 0.0773 0.0272 0.0188 0.0171 0.0174 free energy = -0.208955139106E+02 energy without entropy= -0.203033614537E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1036600E-03 (-0.1054175E-03) number of electron 64.0000019 magnetization augmentation part -0.5500106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2369 0.9025 0.9025 0.1843 0.1327 0.0913 0.0757 0.0272 0.0188 0.0171 0.0174 free energy = -0.208956175706E+02 energy without entropy= -0.203038750521E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1841254E-04 (-0.9426581E-04) number of electron 64.0000019 magnetization augmentation part -0.5503615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2785 1.2514 1.0938 0.2064 0.1527 0.1191 0.0838 0.0755 0.0272 0.0188 0.0171 0.0174 free energy = -0.208956359832E+02 energy without entropy= -0.203040141754E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 13) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1043672E-03 (-0.4585046E-04) number of electron 64.0000019 magnetization augmentation part -0.5516838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3070 1.7340 0.9794 0.2730 0.2128 0.1371 0.1095 0.0831 0.0751 0.0272 0.0188 0.0171 0.0174 free energy = -0.208955316159E+02 energy without entropy= -0.203035181068E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2180405E-04 (-0.3281479E-04) number of electron 64.0000019 magnetization augmentation part -0.5506457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3273 2.0211 0.9673 0.4435 0.2176 0.1430 0.1228 0.1010 0.0834 0.0749 0.0272 0.0188 0.0171 0.0174 free energy = -0.208955534200E+02 energy without entropy= -0.203038538606E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 15) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2501378E-05 (-0.1728189E-04) number of electron 64.0000019 magnetization augmentation part -0.5510616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3157 2.0695 0.9603 0.4682 0.2248 0.1369 0.1369 0.0272 0.0188 0.0171 0.0174 0.1066 0.0854 0.0756 0.0756 free energy = -0.208955559213E+02 energy without entropy= -0.203032916878E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 16) --------------------------------------- eigenvalue-minimisations : 331 total energy-change (2. order) : 0.1982370E-04 (-0.8331920E-05) number of electron 64.0000019 magnetization augmentation part -0.5505478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3230 2.1317 0.9283 0.4296 0.4296 0.2002 0.1677 0.1308 0.0272 0.0188 0.0171 0.0174 0.1090 0.0748 0.0814 0.0814 free energy = -0.208955360976E+02 energy without entropy= -0.203037896001E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 17) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.1382944E-04 (-0.7478609E-05) number of electron 64.0000019 magnetization augmentation part -0.5504556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3484 2.2679 0.8645 0.8645 0.5247 0.2098 0.1638 0.0272 0.0188 0.0171 0.0174 0.1335 0.1240 0.1057 0.0823 0.0747 0.0779 free energy = -0.208955499271E+02 energy without entropy= -0.203039216053E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 18) --------------------------------------- eigenvalue-minimisations : 209 total energy-change (2. order) : 0.5576703E-05 (-0.1990336E-05) number of electron 64.0000019 magnetization augmentation part -0.5504556 magnetization free energy = -0.208955443504E+02 energy without entropy= -0.203038453432E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7946 2 -74.0049 3 -73.9877 4 -96.2171 5 -95.6570 6 -96.0856 7 -96.0953 8 -96.3137 9 -95.7429 10 -78.8804 11 -40.8631 12 -40.5327 13 -41.0646 14 -40.5893 15 -40.2490 16 -40.5168 17 -40.6315 18 -40.7025 19 -40.7320 20 -40.6018 21 -40.6759 22 -40.6222 23 -40.6130 24 -40.6766 25 -40.4961 26 -40.3084 27 -40.6500 28 -40.3495 29 -40.1441 E-fermi : -4.7842 XC(G=0): -3.4258 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6300 2.00000 2 -16.2699 2.00000 3 -16.2631 2.00000 4 -16.2137 2.00000 5 -12.5673 2.00000 6 -12.4562 2.00000 7 -11.7272 2.00000 8 -11.7211 2.00000 9 -11.6510 2.00000 10 -11.5938 2.00000 11 -7.2268 2.00000 12 -7.0851 2.00000 13 -5.2897 2.00205 14 -5.2199 2.00862 15 -5.1685 2.02044 16 -5.0893 2.05304 17 -5.0590 2.06538 18 -5.0325 2.07083 19 -5.0274 2.07089 20 -5.0163 2.06951 21 -4.9416 1.97326 22 -4.9296 1.93791 23 -4.9192 1.90163 24 -4.8867 1.75378 25 -4.8765 1.69638 26 -4.8665 1.63525 27 -4.8596 1.59007 28 -4.8507 1.52926 29 -4.8210 1.30524 30 -4.8136 1.24586 31 -4.8005 1.13674 32 -4.7951 1.09161 33 -4.7848 1.00476 34 -4.7608 0.80318 35 -4.7583 0.78241 36 -4.7443 0.66946 37 -4.7211 0.49395 38 -4.7096 0.41414 39 -4.6969 0.33349 40 -4.6849 0.26366 41 -4.6708 0.19027 42 -4.6532 0.11337 43 -4.6508 0.10405 44 -4.6332 0.04460 45 -4.6167 0.00181 46 -4.6048 -0.02186 47 -4.5665 -0.06413 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6299 2.00000 2 -16.2699 2.00000 3 -16.2631 2.00000 4 -16.2137 2.00000 5 -12.5673 2.00000 6 -12.4562 2.00000 7 -11.7272 2.00000 8 -11.7211 2.00000 9 -11.6510 2.00000 10 -11.5938 2.00000 11 -7.2268 2.00000 12 -7.0851 2.00000 13 -5.2982 2.00169 14 -5.2348 2.00651 15 -5.1399 2.03057 16 -5.1173 2.04017 17 -5.0723 2.06044 18 -5.0474 2.06867 19 -5.0352 2.07065 20 -4.9584 2.01199 21 -4.9425 1.97545 22 -4.9249 1.92198 23 -4.9123 1.87471 24 -4.8952 1.79718 25 -4.8698 1.65551 26 -4.8637 1.61744 27 -4.8459 1.49511 28 -4.8286 1.36563 29 -4.8239 1.32871 30 -4.8070 1.19128 31 -4.7981 1.11663 32 -4.7857 1.01267 33 -4.7789 0.95463 34 -4.7614 0.80779 35 -4.7526 0.73596 36 -4.7421 0.65170 37 -4.7266 0.53405 38 -4.7230 0.50778 39 -4.7072 0.39833 40 -4.6965 0.33101 41 -4.6763 0.21760 42 -4.6665 0.17023 43 -4.6376 0.05824 44 -4.6252 0.02242 45 -4.6136 -0.00485 46 -4.5960 -0.03579 47 -4.5892 -0.04476 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6299 2.00000 2 -16.2699 2.00000 3 -16.2631 2.00000 4 -16.2137 2.00000 5 -12.5672 2.00000 6 -12.4562 2.00000 7 -11.7273 2.00000 8 -11.7211 2.00000 9 -11.6511 2.00000 10 -11.5937 2.00000 11 -7.2268 2.00000 12 -7.0851 2.00000 13 -5.2800 2.00255 14 -5.2033 2.01161 15 -5.1668 2.02098 16 -5.1463 2.02807 17 -5.0847 2.05510 18 -5.0420 2.06975 19 -5.0134 2.06877 20 -4.9793 2.04470 21 -4.9465 1.98577 22 -4.9335 1.94987 23 -4.8956 1.79957 24 -4.8878 1.75943 25 -4.8772 1.70008 26 -4.8661 1.63286 27 -4.8480 1.51017 28 -4.8374 1.43247 29 -4.8303 1.37870 30 -4.8097 1.21313 31 -4.7981 1.11735 32 -4.7913 1.05949 33 -4.7765 0.93431 34 -4.7639 0.82920 35 -4.7455 0.67879 36 -4.7319 0.57353 37 -4.7262 0.53085 38 -4.7175 0.46862 39 -4.7052 0.38535 40 -4.6869 0.27463 41 -4.6751 0.21172 42 -4.6673 0.17409 43 -4.6412 0.06998 44 -4.6317 0.04011 45 -4.6224 0.01536 46 -4.6146 -0.00276 47 -4.5638 -0.06547 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6298 2.00000 2 -16.2699 2.00000 3 -16.2631 2.00000 4 -16.2137 2.00000 5 -12.5672 2.00000 6 -12.4562 2.00000 7 -11.7272 2.00000 8 -11.7211 2.00000 9 -11.6511 2.00000 10 -11.5938 2.00000 11 -7.2268 2.00000 12 -7.0850 2.00000 13 -5.2846 2.00230 14 -5.2278 2.00744 15 -5.1781 2.01764 16 -5.1275 2.03570 17 -5.0818 2.05639 18 -5.0379 2.07037 19 -5.0055 2.06585 20 -4.9878 2.05376 21 -4.9425 1.97555 22 -4.9266 1.92788 23 -4.8975 1.80839 24 -4.8746 1.68513 25 -4.8631 1.61310 26 -4.8522 1.54008 27 -4.8439 1.48114 28 -4.8244 1.33229 29 -4.8134 1.24394 30 -4.8035 1.16238 31 -4.7966 1.10454 32 -4.7845 1.00228 33 -4.7817 0.97812 34 -4.7692 0.87302 35 -4.7605 0.80032 36 -4.7401 0.63648 37 -4.7339 0.58839 38 -4.7184 0.47471 39 -4.7146 0.44861 40 -4.7051 0.38489 41 -4.6746 0.20895 42 -4.6682 0.17825 43 -4.6379 0.05908 44 -4.6353 0.05095 45 -4.6281 0.03022 46 -4.5965 -0.03511 47 -4.5731 -0.06000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.923 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000 16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.339 0.003 0.001 -10.177 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.179 -0.001 -0.000 -0.000 0.001 -0.001 -7.338 0.002 -0.001 -10.175 0.000 0.000 -10.177 0.004 0.002 -13.463 0.006 0.003 0.000 0.000 0.004 -10.179 -0.001 0.006 -13.467 -0.001 -0.000 -0.000 0.002 -0.001 -10.175 0.003 -0.001 -13.461 total augmentation occupancy for first ion, spin component: 1 2.704 -0.325 -0.013 -0.012 0.016 0.001 0.001 -0.003 -0.325 0.042 0.011 0.009 -0.011 -0.000 -0.000 0.000 -0.013 0.011 1.016 0.027 0.014 -0.001 -0.001 -0.000 -0.012 0.009 0.027 1.003 -0.008 -0.001 -0.001 0.001 0.016 -0.011 0.014 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.003 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -239.11548 -190.97504 -343.04098 -38.11495 -12.16016 3.11044 Hartree 329.58236 387.13426 260.28349 -26.32741 -10.92808 10.92587 E(xc) -193.35661 -193.24365 -193.36828 0.01081 -0.06679 -0.00693 Local -725.23954 -828.47699 -540.25784 68.63216 23.90352 -5.67159 n-local 173.47795 167.62463 164.09952 -1.89713 -0.08168 -3.87911 augment -34.79638 -33.47504 -32.48867 0.41198 0.05690 1.02095 Kinetic 668.73575 668.05181 665.39147 -2.91935 0.64200 -5.43853 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2426619 -17.8907282 -13.9120140 -0.2038898 1.3657081 0.0610866 in kB -11.3062256 -13.2704255 -10.3192192 -0.1512350 1.0130123 0.0453109 external PRESSURE = -11.6319568 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+02 -.118E+00 -.451E+01 -.117E+02 0.346E+00 0.466E+01 0.143E+00 -.248E+00 -.161E+00 -.509E-02 -.172E-02 -.300E-02 0.973E+01 -.185E+01 -.427E+01 -.988E+01 0.191E+01 0.405E+01 0.187E+00 -.810E-02 0.329E+00 -.723E-02 0.197E-02 -.197E-02 -.284E+02 -.848E+01 -.764E+00 0.284E+02 0.879E+01 0.661E+00 -.147E-02 -.307E+00 0.852E-01 0.560E-02 -.287E-02 0.792E-02 0.183E+01 0.590E+01 0.370E+01 -.202E+01 -.588E+01 -.352E+01 0.183E+00 0.372E-01 -.212E+00 0.124E-02 -.240E-02 -.135E-02 0.637E+01 0.164E+02 -.780E+01 -.918E+01 -.180E+02 0.948E+01 0.278E+01 0.158E+01 -.170E+01 0.692E-03 0.218E-03 0.264E-03 -.670E+01 -.165E+01 -.464E+01 0.674E+01 0.171E+01 0.442E+01 0.172E-01 -.102E+00 0.274E+00 0.960E-03 0.239E-02 -.551E-02 -.664E+01 0.392E+01 0.314E+01 0.672E+01 -.423E+01 -.306E+01 -.797E-01 0.377E+00 -.112E+00 -.186E-03 0.800E-03 0.183E-02 0.169E+00 0.402E+01 -.190E-01 -.123E+00 -.402E+01 -.721E-04 -.368E-01 -.781E-02 0.234E-01 0.270E-02 0.212E-02 0.206E-02 0.297E+02 -.165E+02 0.527E+01 -.323E+02 0.184E+02 -.436E+01 0.258E+01 -.198E+01 -.830E+00 -.677E-02 0.685E-02 -.936E-03 0.317E+01 0.519E+01 0.336E+01 -.293E+01 -.481E+01 -.302E+01 -.212E+00 -.385E+00 -.370E+00 -.309E-02 -.445E-02 -.599E-03 -.773E+01 0.723E+01 0.564E+01 0.999E+01 -.925E+01 -.606E+01 -.223E+01 0.203E+01 0.390E+00 -.348E-02 0.364E-02 -.610E-03 -.298E+01 -.119E+01 0.174E+01 0.294E+01 0.120E+01 -.173E+01 -.206E-01 0.281E-01 -.197E-01 0.446E-03 0.907E-03 -.123E-02 -.191E+02 -.275E+01 0.606E+01 0.216E+02 0.379E+01 -.701E+01 -.258E+01 -.102E+01 0.929E+00 -.103E-02 -.344E-03 0.119E-02 0.119E+01 0.389E+00 -.128E+01 -.113E+01 -.453E+00 0.131E+01 -.216E-01 0.485E-02 -.214E-01 -.482E-03 -.141E-02 -.524E-03 -.166E+01 -.170E+01 0.161E+01 0.159E+01 0.177E+01 -.166E+01 0.343E-02 0.318E-01 0.520E-01 -.525E-05 0.191E-02 0.151E-02 -.422E+01 -.473E+01 0.955E+00 0.422E+01 0.463E+01 -.980E+00 -.188E-01 0.103E+00 -.307E-01 0.961E-04 0.213E-02 -.122E-02 -.220E+01 -.149E+01 -.327E+01 0.222E+01 0.153E+01 0.325E+01 0.334E-02 0.691E-02 0.358E-01 0.800E-03 -.566E-03 0.831E-03 0.164E+01 -.808E+00 -.191E+01 -.164E+01 0.729E+00 0.190E+01 -.227E-01 0.238E-01 -.514E-02 -.393E-03 0.606E-04 -.232E-03 0.574E+01 0.621E+00 0.199E+00 -.574E+01 -.668E+00 -.186E+00 -.183E-01 0.212E-01 -.234E-01 -.117E-02 -.208E-03 0.123E-02 0.261E+01 0.352E+00 -.201E+01 -.261E+01 -.370E+00 0.198E+01 -.862E-02 -.258E-01 0.957E-02 -.134E-02 -.400E-03 -.829E-03 -.108E+01 -.594E+00 0.389E+00 0.108E+01 0.646E+00 -.407E+00 -.476E-02 -.339E-01 0.358E-02 -.306E-04 0.306E-03 0.212E-02 0.145E+01 -.697E-01 0.106E+01 -.147E+01 0.579E-01 -.109E+01 0.105E-01 0.262E-02 -.841E-02 0.462E-03 -.997E-03 0.296E-03 0.119E+01 -.142E+01 -.278E+01 -.124E+01 0.139E+01 0.272E+01 0.314E-01 0.344E-01 0.176E-01 -.810E-03 0.593E-03 0.410E-03 0.233E+01 0.293E+00 -.211E+01 -.229E+01 -.265E+00 0.209E+01 -.281E-01 -.314E-01 0.758E-02 -.128E-02 0.699E-03 -.234E-02 0.449E+01 -.225E+00 0.754E+00 -.443E+01 0.160E+00 -.683E+00 0.116E-01 0.369E-01 -.439E-01 -.512E-03 0.359E-04 -.372E-03 -.153E+01 0.231E+00 -.122E+01 0.158E+01 -.320E+00 0.128E+01 0.894E-02 0.811E-01 0.155E-01 0.210E-02 0.203E-03 0.681E-03 -.155E+01 -.169E+01 -.251E+01 0.151E+01 0.173E+01 0.249E+01 -.233E-01 -.453E-01 0.312E-01 0.114E-02 -.230E-02 0.112E-02 0.443E+01 -.951E+00 0.327E+01 -.440E+01 0.993E+00 -.329E+01 0.275E-01 -.352E-01 0.269E-01 0.588E-03 -.117E-02 0.443E-03 -.444E+01 0.154E+01 0.327E+01 0.444E+01 -.154E+01 -.324E+01 -.384E-01 -.427E-01 0.674E-02 -.530E-03 -.929E-03 0.422E-03 ----------------------------------------------------------------------------------------------- -.641E+00 -.145E+00 0.130E+01 -.178E-14 0.822E-14 -.133E-13 0.644E+00 0.124E+00 -.130E+01 -.166E-01 0.505E-02 0.160E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.40160 12.42663 6.06683 0.003690 -0.021920 -0.012185 14.49009 6.99928 9.61018 0.032961 0.057426 0.100269 6.78366 5.40389 5.09828 -0.037879 0.000419 -0.009508 1.94898 3.41980 11.70864 -0.006296 0.054505 -0.030640 4.43999 1.10190 5.36087 -0.024463 -0.003028 -0.021440 7.49641 2.82457 10.47857 0.063831 -0.043154 0.050768 4.91000 -0.96139 12.08158 -0.002613 0.066709 -0.031504 10.03952 0.25123 6.71464 0.012084 -0.005274 0.006245 -0.05879 8.55862 3.72985 -0.011173 -0.035929 0.073645 2.87726 5.42009 4.28983 0.024306 -0.011243 -0.034208 1.07210 7.53766 3.51206 0.028211 0.010032 -0.023741 8.16683 7.79160 1.75770 -0.056626 0.044582 -0.016985 5.80525 1.62705 4.87649 -0.024333 0.012207 -0.020636 11.82204 12.53245 11.51619 0.040849 -0.059618 -0.001564 1.86868 8.10931 0.23410 -0.070259 0.097787 0.012222 4.70064 8.64877 4.10719 -0.023034 -0.000493 -0.056705 3.64651 7.38784 8.24283 0.027355 0.038709 0.011136 10.48240 8.96065 10.59632 -0.021931 -0.054338 -0.007341 14.28211 4.35717 5.36794 -0.023280 -0.024796 -0.009147 13.27429 2.82661 8.74904 -0.015724 -0.043662 -0.024811 10.61203 4.97813 6.13235 -0.003892 0.018241 -0.012161 11.87220 3.34656 2.33143 -0.008137 -0.009555 -0.039845 -0.03812 10.98820 9.90159 -0.022045 0.002334 -0.035359 11.22372 5.24841 11.00443 0.016079 -0.002266 -0.021278 12.17082 8.26915 6.86505 0.065935 -0.027709 0.027414 6.65914 9.68514 8.04619 0.069064 -0.007287 0.071596 7.94529 6.73241 8.92913 -0.062378 -0.014571 0.008567 12.53889 -0.82570 2.96688 0.060330 0.006020 0.009317 8.04585 1.84286 3.00077 -0.030629 -0.044128 0.037879 ----------------------------------------------------------------------------------- total drift: -0.013824 -0.016020 0.003169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.8955443504 eV energy without entropy= -20.3038453432 energy(sigma->0) = -20.69831135 d Force =-0.5415102E-02[-0.427E-02,-0.656E-02] d Energy =-0.5353407E-02-0.617E-04 d Force =-0.2039923E+00[-0.209E+00,-0.199E+00] d Ewald =-0.2039952E+00 0.290E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.574E-02 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 91.3824 eigenvalue spectrum of G is554.1742240.0754 36.0714 36.0714 41.1476 29.3379 13.7712 13.7712 10.7233 15.7790 14.2832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2927267E+00 (-0.8555352E+01) number of electron 64.0000037 magnetization augmentation part -0.5657659 magnetization free energy = -0.206028231822E+02 energy without entropy= -0.200069360490E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.1339583E+01 (-0.4575558E+00) number of electron 64.0000044 magnetization augmentation part -0.0473921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0818 0.0818 free energy = -0.219424057672E+02 energy without entropy= -0.215918599129E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) : 0.8974542E+00 (-0.1302844E+00) number of electron 64.0000016 magnetization augmentation part -0.9589676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0762 0.1277 0.0247 free energy = -0.210449515299E+02 energy without entropy= -0.204713549444E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) : 0.3753678E-01 (-0.1557112E+00) number of electron 64.0000039 magnetization augmentation part -0.6548451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1462 0.3761 0.0440 0.0185 free energy = -0.210074147506E+02 energy without entropy= -0.205627753492E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 5) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1507776E+00 (-0.9126018E-01) number of electron 64.0000048 magnetization augmentation part -0.4237472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1766 0.5532 0.0967 0.0382 0.0184 free energy = -0.208566371152E+02 energy without entropy= -0.203031029640E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 6) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2309364E+00 (-0.9894463E-01) number of electron 63.9999990 magnetization augmentation part -0.7280248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1579 0.6021 0.1111 0.0383 0.0188 0.0194 free energy = -0.210875735038E+02 energy without entropy= -0.205690168231E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 7) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) : 0.3044035E+00 (-0.7906054E-01) number of electron 64.0000044 magnetization augmentation part -0.4349795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1517 0.5991 0.1472 0.0878 0.0396 0.0182 0.0182 free energy = -0.207831699627E+02 energy without entropy= -0.202306519140E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2559979E-01 (-0.1502618E-01) number of electron 64.0000040 magnetization augmentation part -0.5521979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1356 0.5876 0.1653 0.0905 0.0407 0.0282 0.0183 0.0183 free energy = -0.208087697553E+02 energy without entropy= -0.202182374949E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 9) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) : 0.9532536E-02 (-0.8537331E-02) number of electron 64.0000038 magnetization augmentation part -0.4466914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1561 0.4701 0.4701 0.1254 0.0863 0.0392 0.0183 0.0183 0.0210 free energy = -0.207992372193E+02 energy without entropy= -0.202315479129E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1411207E-03 (-0.6962464E-02) number of electron 64.0000038 magnetization augmentation part -0.5191179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2130 0.7383 0.7383 0.1516 0.1091 0.0828 0.0392 0.0183 0.0183 0.0209 free energy = -0.207990960986E+02 energy without entropy= -0.202111842947E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 11) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.3875527E-02 (-0.5003535E-02) number of electron 64.0000036 magnetization augmentation part -0.5629926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2582 0.9430 0.9430 0.2653 0.1465 0.1064 0.0812 0.0393 0.0183 0.0183 0.0209 free energy = -0.207952205713E+02 energy without entropy= -0.201998294234E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1282164E-02 (-0.2144726E-02) number of electron 64.0000036 magnetization augmentation part -0.5667754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2946 1.1614 1.1614 0.3831 0.1517 0.1121 0.0934 0.0812 0.0393 0.0183 0.0183 0.0209 free energy = -0.207965027357E+02 energy without entropy= -0.202031802354E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 13) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) : 0.3079653E-02 (-0.1276134E-02) number of electron 64.0000035 magnetization augmentation part -0.5724366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3043 1.2578 1.2578 0.4283 0.1962 0.1396 0.1073 0.0875 0.0803 0.0393 0.0183 0.0183 0.0209 free energy = -0.207934230831E+02 energy without entropy= -0.201917033188E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.2588355E-03 (-0.8549621E-03) number of electron 64.0000035 magnetization augmentation part -0.5611277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3167 1.3473 1.3473 0.4456 0.3386 0.1407 0.1315 0.1053 0.0837 0.0797 0.0393 0.0183 0.0183 0.0209 free energy = -0.207931642476E+02 energy without entropy= -0.201933117889E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 15) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) :-0.6021360E-03 (-0.6149275E-03) number of electron 64.0000035 magnetization augmentation part -0.5488076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3310 1.6869 1.2093 0.4740 0.4740 0.1749 0.1516 0.1093 0.0963 0.0821 0.0784 0.0393 0.0183 0.0183 0.0209 free energy = -0.207937663836E+02 energy without entropy= -0.201989615306E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2163226E-03 (-0.5376840E-03) number of electron 64.0000036 magnetization augmentation part -0.5553616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3410 1.9586 1.1042 0.5530 0.5530 0.2269 0.1483 0.1210 0.0393 0.0183 0.0183 0.0209 0.1030 0.0921 0.0805 0.0777 free energy = -0.207939827061E+02 energy without entropy= -0.201930112553E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 17) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) : 0.6662377E-03 (-0.2842989E-03) number of electron 64.0000036 magnetization augmentation part -0.5490521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3446 2.0320 1.1015 0.5976 0.5976 0.2981 0.1711 0.1486 0.0393 0.0183 0.0183 0.0209 0.1203 0.1050 0.0877 0.0808 0.0761 free energy = -0.207933164684E+02 energy without entropy= -0.201961592052E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8183227E-05 (-0.1272923E-03) number of electron 64.0000036 magnetization augmentation part -0.5502270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3653 2.1915 1.1174 0.8298 0.5780 0.4673 0.2031 0.1478 0.1307 0.0393 0.0183 0.0183 0.0209 0.1070 0.0956 0.0881 0.0805 0.0760 free energy = -0.207933082852E+02 energy without entropy= -0.201954085606E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 19) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.2920290E-04 (-0.7294204E-04) number of electron 64.0000036 magnetization augmentation part -0.5506956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3673 2.2707 1.1340 0.9490 0.5245 0.5245 0.1995 0.1861 0.1533 0.0393 0.0183 0.0183 0.0209 0.1251 0.1080 0.0986 0.0858 0.0804 0.0757 free energy = -0.207932790823E+02 energy without entropy= -0.201971724683E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 20) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2309133E-04 (-0.3216979E-04) number of electron 64.0000036 magnetization augmentation part -0.5510632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4029 2.4825 1.1708 1.1708 0.5989 0.5989 0.4603 0.2078 0.1497 0.1497 0.0393 0.0183 0.0183 0.0209 0.1239 0.1068 0.0961 0.0864 0.0758 0.0804 free energy = -0.207933021736E+02 energy without entropy= -0.201971745737E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 21) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) :-0.4210403E-04 (-0.1480386E-04) number of electron 64.0000036 magnetization augmentation part -0.5499460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4036 2.5764 1.2274 1.2274 0.6800 0.5539 0.4828 0.2094 0.1684 0.0393 0.0183 0.0183 0.0209 0.1440 0.1389 0.1205 0.1071 0.0968 0.0864 0.0804 0.0758 free energy = -0.207933442776E+02 energy without entropy= -0.201978756820E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 22) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.2973864E-04 (-0.6795963E-05) number of electron 64.0000036 magnetization augmentation part -0.5505397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4122 2.6158 1.2781 1.2781 0.6510 0.6510 0.4346 0.4346 0.2081 0.0393 0.0183 0.0183 0.0209 0.1529 0.1529 0.1343 0.1212 0.1068 0.0962 0.0864 0.0804 0.0758 free energy = -0.207933145390E+02 energy without entropy= -0.201976414400E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 23) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.2304286E-05 (-0.4871649E-05) number of electron 64.0000036 magnetization augmentation part -0.5505397 magnetization free energy = -0.207933168433E+02 energy without entropy= -0.201974053851E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7929 2 -73.9998 3 -73.9890 4 -96.2234 5 -95.6481 6 -96.0798 7 -96.0911 8 -96.3119 9 -95.7589 10 -78.8825 11 -40.8644 12 -40.5386 13 -41.0586 14 -40.5868 15 -40.2264 16 -40.5350 17 -40.6497 18 -40.6940 19 -40.7437 20 -40.6073 21 -40.6727 22 -40.6324 23 -40.5894 24 -40.6819 25 -40.4860 26 -40.3042 27 -40.6489 28 -40.3552 29 -40.1538 E-fermi : -4.7847 XC(G=0): -3.4280 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6307 2.00000 2 -16.2695 2.00000 3 -16.2636 2.00000 4 -16.2134 2.00000 5 -12.5592 2.00000 6 -12.4641 2.00000 7 -11.7284 2.00000 8 -11.7208 2.00000 9 -11.6503 2.00000 10 -11.5945 2.00000 11 -7.2212 2.00000 12 -7.0976 2.00000 13 -5.2856 2.00227 14 -5.2142 2.00963 15 -5.1512 2.02640 16 -5.0861 2.05465 17 -5.0535 2.06720 18 -5.0290 2.07091 19 -5.0259 2.07081 20 -5.0139 2.06881 21 -4.9399 1.96732 22 -4.9279 1.93074 23 -4.9189 1.89874 24 -4.8885 1.76095 25 -4.8792 1.70943 26 -4.8692 1.64932 27 -4.8591 1.58434 28 -4.8494 1.51742 29 -4.8243 1.32853 30 -4.8153 1.25601 31 -4.8001 1.12995 32 -4.7956 1.09254 33 -4.7862 1.01335 34 -4.7616 0.80592 35 -4.7584 0.77973 36 -4.7444 0.66720 37 -4.7228 0.50295 38 -4.7112 0.42239 39 -4.7003 0.35184 40 -4.6792 0.23074 41 -4.6747 0.20737 42 -4.6546 0.11756 43 -4.6512 0.10401 44 -4.6321 0.04026 45 -4.6181 0.00411 46 -4.6064 -0.01972 47 -4.5664 -0.06439 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6306 2.00000 2 -16.2695 2.00000 3 -16.2636 2.00000 4 -16.2134 2.00000 5 -12.5591 2.00000 6 -12.4641 2.00000 7 -11.7284 2.00000 8 -11.7208 2.00000 9 -11.6503 2.00000 10 -11.5945 2.00000 11 -7.2211 2.00000 12 -7.0976 2.00000 13 -5.2897 2.00207 14 -5.2257 2.00780 15 -5.1404 2.03052 16 -5.1090 2.04412 17 -5.0663 2.06295 18 -5.0465 2.06896 19 -5.0356 2.07065 20 -4.9579 2.01015 21 -4.9410 1.97033 22 -4.9214 1.90819 23 -4.9099 1.86299 24 -4.8950 1.79426 25 -4.8723 1.66855 26 -4.8605 1.59328 27 -4.8464 1.49596 28 -4.8258 1.34049 29 -4.8242 1.32759 30 -4.8084 1.19898 31 -4.8005 1.13343 32 -4.7882 1.02966 33 -4.7769 0.93414 34 -4.7636 0.82285 35 -4.7516 0.72454 36 -4.7439 0.66306 37 -4.7251 0.52025 38 -4.7204 0.48634 39 -4.7084 0.40397 40 -4.6957 0.32331 41 -4.6787 0.22793 42 -4.6675 0.17297 43 -4.6436 0.07653 44 -4.6245 0.01948 45 -4.6179 0.00366 46 -4.5978 -0.03378 47 -4.5870 -0.04776 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6305 2.00000 2 -16.2695 2.00000 3 -16.2636 2.00000 4 -16.2134 2.00000 5 -12.5591 2.00000 6 -12.4641 2.00000 7 -11.7284 2.00000 8 -11.7208 2.00000 9 -11.6504 2.00000 10 -11.5944 2.00000 11 -7.2212 2.00000 12 -7.0976 2.00000 13 -5.2719 2.00306 14 -5.1964 2.01317 15 -5.1714 2.01968 16 -5.1321 2.03392 17 -5.0813 2.05680 18 -5.0384 2.07036 19 -5.0075 2.06654 20 -4.9774 2.04183 21 -4.9424 1.97410 22 -4.9284 1.93240 23 -4.8986 1.81198 24 -4.8876 1.75601 25 -4.8761 1.69153 26 -4.8662 1.63074 27 -4.8478 1.50598 28 -4.8413 1.45898 29 -4.8280 1.35725 30 -4.8117 1.22631 31 -4.8011 1.13866 32 -4.7937 1.07625 33 -4.7773 0.93802 34 -4.7656 0.83928 35 -4.7443 0.66594 36 -4.7339 0.58516 37 -4.7262 0.52761 38 -4.7142 0.44245 39 -4.7055 0.38468 40 -4.6916 0.29917 41 -4.6733 0.20077 42 -4.6687 0.17842 43 -4.6456 0.08358 44 -4.6323 0.04070 45 -4.6232 0.01622 46 -4.6134 -0.00614 47 -4.5676 -0.06373 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6305 2.00000 2 -16.2695 2.00000 3 -16.2635 2.00000 4 -16.2133 2.00000 5 -12.5591 2.00000 6 -12.4641 2.00000 7 -11.7284 2.00000 8 -11.7208 2.00000 9 -11.6504 2.00000 10 -11.5945 2.00000 11 -7.2211 2.00000 12 -7.0975 2.00000 13 -5.2734 2.00297 14 -5.2203 2.00862 15 -5.1781 2.01776 16 -5.1206 2.03887 17 -5.0868 2.05433 18 -5.0337 2.07079 19 -5.0013 2.06349 20 -4.9844 2.05001 21 -4.9401 1.96791 22 -4.9241 1.91789 23 -4.8987 1.81222 24 -4.8722 1.66806 25 -4.8629 1.60947 26 -4.8499 1.52094 27 -4.8417 1.46171 28 -4.8248 1.33213 29 -4.8122 1.23051 30 -4.8037 1.16000 31 -4.7942 1.08046 32 -4.7874 1.02289 33 -4.7808 0.96766 34 -4.7731 0.90257 35 -4.7581 0.77740 36 -4.7422 0.64956 37 -4.7308 0.56240 38 -4.7202 0.48488 39 -4.7160 0.45531 40 -4.7031 0.36929 41 -4.6765 0.21641 42 -4.6708 0.18851 43 -4.6417 0.07017 44 -4.6355 0.05015 45 -4.6255 0.02211 46 -4.6036 -0.02454 47 -4.5757 -0.05835 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.922 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000 16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.339 0.003 0.001 -10.177 0.004 0.002 0.000 0.000 0.003 -7.341 -0.001 0.004 -10.179 -0.001 -0.000 -0.000 0.001 -0.001 -7.338 0.002 -0.001 -10.175 0.000 0.000 -10.177 0.004 0.002 -13.463 0.006 0.003 0.000 0.000 0.004 -10.179 -0.001 0.006 -13.466 -0.002 -0.000 -0.000 0.002 -0.001 -10.175 0.003 -0.002 -13.461 total augmentation occupancy for first ion, spin component: 1 2.705 -0.326 -0.014 -0.012 0.015 0.001 0.002 -0.002 -0.326 0.042 0.012 0.009 -0.010 -0.000 -0.000 0.000 -0.014 0.012 1.016 0.029 0.012 -0.001 -0.001 -0.000 -0.012 0.009 0.029 1.003 -0.008 -0.001 -0.001 0.001 0.015 -0.010 0.012 -0.008 1.026 -0.000 0.001 -0.001 0.001 -0.000 -0.001 -0.001 -0.000 0.000 0.000 -0.000 0.002 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 0.001 -0.001 -0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -238.80455 -192.51541 -343.87005 -38.64341 -12.95726 3.43526 Hartree 330.61610 385.29739 259.16086 -26.15588 -10.85951 10.21895 E(xc) -193.35063 -193.23436 -193.35742 0.00856 -0.06326 -0.00438 Local -726.42597 -824.99814 -538.52092 69.28698 24.84119 -5.70085 n-local 173.30302 167.69470 164.18764 -2.06838 -0.30407 -3.68902 augment -34.75037 -33.47083 -32.50391 0.45786 0.10532 0.97908 Kinetic 668.90396 667.87567 665.54168 -3.03744 0.59140 -5.19768 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.0391603 -17.8816991 -13.8928254 -0.1517140 1.3538023 0.0413727 in kB -11.1552785 -13.2637282 -10.3049861 -0.1125337 1.0041812 0.0306881 external PRESSURE = -11.5746643 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.113E+02 0.200E+00 -.458E+01 -.115E+02 0.455E-01 0.474E+01 0.133E+00 -.274E+00 -.183E+00 -.251E-01 -.225E-02 0.236E-02 0.964E+01 -.245E+01 -.489E+01 -.974E+01 0.255E+01 0.469E+01 0.157E+00 -.685E-01 0.277E+00 -.333E-01 -.206E-02 0.221E-02 -.277E+02 -.840E+01 -.354E+00 0.276E+02 0.871E+01 0.254E+00 0.458E-01 -.278E+00 0.786E-01 0.380E-01 -.165E-01 0.120E-01 0.192E+01 0.601E+01 0.387E+01 -.211E+01 -.605E+01 -.367E+01 0.173E+00 0.122E+00 -.223E+00 -.838E-02 0.265E-02 -.105E-01 0.676E+01 0.162E+02 -.819E+01 -.967E+01 -.176E+02 0.987E+01 0.288E+01 0.148E+01 -.170E+01 0.279E-01 -.470E-02 -.221E-03 -.657E+01 -.157E+01 -.488E+01 0.658E+01 0.163E+01 0.467E+01 0.582E-01 -.943E-01 0.264E+00 0.124E-01 -.338E-02 -.745E-02 -.661E+01 0.399E+01 0.358E+01 0.666E+01 -.429E+01 -.357E+01 -.628E-01 0.363E+00 -.112E-01 0.120E-01 0.693E-03 0.142E-02 -.820E-01 0.420E+01 -.309E+00 0.151E+00 -.420E+01 0.278E+00 -.571E-01 -.149E-01 0.362E-01 -.303E-02 0.643E-02 0.382E-02 0.289E+02 -.169E+02 0.673E+01 -.314E+02 0.190E+02 -.607E+01 0.251E+01 -.219E+01 -.583E+00 -.219E-01 0.106E-01 -.111E-01 0.291E+01 0.490E+01 0.327E+01 -.267E+01 -.449E+01 -.293E+01 -.245E+00 -.421E+00 -.382E+00 0.459E-02 -.670E-02 0.422E-02 -.747E+01 0.770E+01 0.467E+01 0.965E+01 -.977E+01 -.491E+01 -.218E+01 0.209E+01 0.235E+00 -.861E-02 0.708E-02 -.443E-02 -.292E+01 -.123E+01 0.185E+01 0.288E+01 0.125E+01 -.184E+01 -.211E-01 0.279E-01 -.196E-01 0.167E-02 0.153E-02 -.215E-02 -.191E+02 -.251E+01 0.628E+01 0.216E+02 0.348E+01 -.725E+01 -.258E+01 -.967E+00 0.952E+00 0.892E-02 -.223E-02 -.340E-03 0.105E+01 0.529E+00 -.123E+01 -.995E+00 -.580E+00 0.126E+01 -.230E-01 0.474E-02 -.228E-01 -.171E-02 -.103E-02 -.309E-02 -.165E+01 -.169E+01 0.183E+01 0.159E+01 0.175E+01 -.184E+01 0.197E-02 0.286E-01 0.529E-01 -.589E-02 0.233E-02 -.593E-02 -.404E+01 -.478E+01 0.926E+00 0.404E+01 0.467E+01 -.949E+00 -.167E-01 0.102E+00 -.328E-01 0.459E-02 0.530E-02 -.222E-02 -.222E+01 -.163E+01 -.346E+01 0.224E+01 0.167E+01 0.342E+01 0.456E-02 0.690E-02 0.356E-01 -.845E-03 0.735E-03 0.571E-02 0.152E+01 -.817E+00 -.188E+01 -.153E+01 0.739E+00 0.188E+01 -.238E-01 0.243E-01 -.580E-02 0.340E-02 -.164E-02 -.262E-02 0.585E+01 0.715E+00 0.235E+00 -.583E+01 -.759E+00 -.237E+00 -.184E-01 0.201E-01 -.252E-01 -.867E-02 0.351E-03 0.609E-02 0.265E+01 0.667E+00 -.197E+01 -.264E+01 -.676E+00 0.196E+01 -.371E-02 -.237E-01 0.137E-01 -.677E-02 0.426E-02 0.490E-03 -.117E+01 -.587E+00 0.341E+00 0.115E+01 0.634E+00 -.367E+00 -.668E-02 -.375E-01 0.398E-02 0.774E-04 -.163E-02 0.510E-02 0.144E+01 -.422E-01 0.110E+01 -.146E+01 0.351E-01 -.114E+01 0.116E-01 0.353E-02 -.790E-02 -.326E-02 -.828E-03 -.815E-03 0.116E+01 -.125E+01 -.277E+01 -.119E+01 0.123E+01 0.271E+01 0.326E-01 0.341E-01 0.183E-01 -.510E-02 -.624E-02 0.213E-02 0.221E+01 0.167E+00 -.211E+01 -.217E+01 -.146E+00 0.209E+01 -.278E-01 -.301E-01 0.787E-02 0.356E-02 0.240E-02 -.616E-02 0.437E+01 -.279E+00 0.658E+00 -.432E+01 0.226E+00 -.603E+00 0.130E-01 0.393E-01 -.450E-01 -.228E-03 -.156E-02 0.631E-02 -.155E+01 0.215E+00 -.146E+01 0.160E+01 -.288E+00 0.149E+01 0.865E-02 0.836E-01 0.129E-01 0.567E-02 0.193E-02 0.243E-02 -.150E+01 -.183E+01 -.255E+01 0.146E+01 0.184E+01 0.253E+01 -.238E-01 -.470E-01 0.319E-01 0.385E-02 -.111E-02 0.678E-03 0.437E+01 -.925E+00 0.324E+01 -.435E+01 0.975E+00 -.326E+01 0.267E-01 -.338E-01 0.260E-01 -.271E-02 -.867E-03 -.578E-03 -.433E+01 0.149E+01 0.326E+01 0.433E+01 -.149E+01 -.323E+01 -.398E-01 -.426E-01 0.517E-02 0.626E-03 -.277E-02 0.262E-02 ----------------------------------------------------------------------------------------------- -.730E+00 0.997E-01 0.119E+01 -.115E-13 0.910E-14 -.444E-15 0.731E+00 -.954E-01 -.119E+01 -.825E-02 -.926E-02 0.587E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.37890 12.43727 6.05319 -0.001438 -0.030845 -0.017592 14.48158 6.93276 9.51594 0.022879 0.028392 0.078647 6.81704 5.42129 5.09697 -0.014437 0.011853 -0.009322 1.94576 3.40533 11.75562 -0.016512 0.077897 -0.031952 4.46629 1.11132 5.38833 0.005334 0.008254 -0.020968 7.43278 2.83784 10.43595 0.075810 -0.034553 0.043996 4.95430 -0.99015 12.17024 -0.002665 0.062435 -0.005528 10.03254 0.28017 6.73287 0.009254 -0.009170 0.009117 -0.07447 8.59608 3.67386 0.031459 -0.058837 0.069313 2.86349 5.41716 4.31530 0.000325 -0.019354 -0.032708 1.03600 7.53550 3.53738 -0.002794 0.021592 -0.005834 8.21994 7.74868 1.77586 -0.058568 0.041054 -0.012686 5.83743 1.60991 4.88979 -0.036605 0.001716 -0.017147 11.76503 12.62129 11.52286 0.031824 -0.047786 -0.000315 1.92740 7.99281 0.21853 -0.065087 0.083809 0.037730 4.73919 8.62561 4.15583 -0.012798 -0.005869 -0.057488 3.62160 7.36224 8.21693 0.025818 0.041971 0.005007 10.49549 8.99708 10.60404 -0.031494 -0.054565 -0.010610 14.29636 4.38130 5.35308 -0.008101 -0.023186 -0.021588 13.31922 2.85833 8.80789 0.000702 -0.029000 0.003763 10.61330 4.94889 6.13658 -0.021043 0.007958 -0.017033 11.87675 3.37821 2.34907 -0.010930 -0.004158 -0.043462 -0.02538 10.97802 9.92513 -0.008696 0.010184 -0.040271 11.18810 5.25748 11.05251 0.011035 -0.006386 -0.014820 12.11916 8.29207 6.80740 0.068541 -0.014807 0.016432 6.58885 9.68123 7.96023 0.057502 0.012838 0.046572 8.00436 6.73829 8.91871 -0.056237 -0.043911 0.015539 12.48360 -0.83874 2.94212 0.044161 0.016314 0.004747 8.07476 1.87163 2.96471 -0.037240 -0.043840 0.028459 ----------------------------------------------------------------------------------- total drift: -0.006621 -0.004973 0.002812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.7933168433 eV energy without entropy= -20.1974053851 energy(sigma->0) = -20.59467969 d Force =-0.1019968E+00[-0.916E-01,-0.112E+00] d Energy =-0.1022275E+00 0.231E-03 d Force = 0.2056518E+01[ 0.199E+01, 0.213E+01] d Ewald = 0.2058519E+01-0.200E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.501E-02 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 126.4633 eigenvalue spectrum of G is921.8581240.6234141.7734 47.0625 38.3735 38.3735 24.0438 11.8584 11.8584 11.1910 15.2717 15.2717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.1525651E-01 (-0.7777465E+00) number of electron 63.9999995 magnetization augmentation part -0.5500678 magnetization free energy = -0.207780580279E+02 energy without entropy= -0.201795088850E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.3039205E+00 (-0.9146244E-01) number of electron 64.0000015 magnetization augmentation part -0.5115440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0227 0.0227 free energy = -0.210819784856E+02 energy without entropy= -0.206458476573E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 3) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) : 0.3055354E+00 (-0.5202792E-01) number of electron 63.9999993 magnetization augmentation part -0.5785347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0731 0.1261 0.0201 free energy = -0.207764431345E+02 energy without entropy= -0.201905080481E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 4) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) :-0.3502337E-01 (-0.1367661E-01) number of electron 63.9999996 magnetization augmentation part -0.4684489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.0769 0.1852 0.0200 0.0255 free energy = -0.208114665015E+02 energy without entropy= -0.202393463244E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 5) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) : 0.1621069E-01 (-0.9431320E-02) number of electron 63.9999997 magnetization augmentation part -0.5366484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1025 0.2967 0.0744 0.0202 0.0189 free energy = -0.207952558113E+02 energy without entropy= -0.201997709515E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 6) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.2043618E-01 (-0.8580197E-02) number of electron 63.9999994 magnetization augmentation part -0.7276224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1402 0.5324 0.1042 0.0270 0.0203 0.0174 free energy = -0.208156919899E+02 energy without entropy= -0.201814072716E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 7) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2069967E-01 (-0.8888865E-02) number of electron 63.9999995 magnetization augmentation part -0.5078139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1359 0.5952 0.1118 0.0455 0.0249 0.0202 0.0176 free energy = -0.207949923188E+02 energy without entropy= -0.202245778241E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 8) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1005616E-01 (-0.5946144E-02) number of electron 63.9999997 magnetization augmentation part -0.5473598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1395 0.6710 0.1392 0.0838 0.0267 0.0203 0.0171 0.0185 free energy = -0.208050484828E+02 energy without entropy= -0.202018803481E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 9) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.1564501E-01 (-0.4147644E-02) number of electron 63.9999996 magnetization augmentation part -0.5458390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1440 0.6457 0.2227 0.1191 0.0825 0.0268 0.0204 0.0181 0.0171 free energy = -0.207894034688E+02 energy without entropy= -0.201921521727E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3363835E-02 (-0.7127843E-03) number of electron 63.9999996 magnetization augmentation part -0.5432283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1820 0.6202 0.6202 0.1406 0.0975 0.0774 0.0268 0.0203 0.0182 0.0171 free energy = -0.207927673037E+02 energy without entropy= -0.201957563298E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1071106E-03 (-0.4330884E-03) number of electron 63.9999996 magnetization augmentation part -0.5450771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2231 0.8355 0.8355 0.1817 0.1271 0.0925 0.0767 0.0268 0.0203 0.0182 0.0171 free energy = -0.207928744143E+02 energy without entropy= -0.201972503388E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3003079E-03 (-0.2296182E-03) number of electron 63.9999996 magnetization augmentation part -0.5514060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2815 1.1415 1.1415 0.3102 0.1446 0.1110 0.0885 0.0766 0.0268 0.0203 0.0182 0.0171 free energy = -0.207925741064E+02 energy without entropy= -0.201938815338E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 13) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9031234E-05 (-0.1467397E-03) number of electron 63.9999996 magnetization augmentation part -0.5499895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3115 1.6793 1.0309 0.3824 0.1696 0.1295 0.1006 0.0870 0.0764 0.0268 0.0203 0.0182 0.0171 free energy = -0.207925650751E+02 energy without entropy= -0.201937619784E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 14) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.3361331E-04 (-0.6740318E-04) number of electron 63.9999996 magnetization augmentation part -0.5507168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3115 1.8762 0.9784 0.3959 0.2049 0.1355 0.1181 0.0957 0.0856 0.0764 0.0268 0.0203 0.0182 0.0171 free energy = -0.207925314618E+02 energy without entropy= -0.201935929927E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1973042E-04 (-0.4222985E-04) number of electron 63.9999996 magnetization augmentation part -0.5495316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3087 1.9484 0.9573 0.3384 0.3384 0.1491 0.1491 0.1083 0.0914 0.0822 0.0765 0.0268 0.0203 0.0171 0.0182 free energy = -0.207925117314E+02 energy without entropy= -0.201944354785E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 16) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.1815771E-04 (-0.2767431E-04) number of electron 63.9999996 magnetization augmentation part -0.5493150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3332 2.0775 0.8654 0.5833 0.5833 0.1909 0.1478 0.1229 0.0268 0.0203 0.0171 0.0182 0.1005 0.0873 0.0763 0.0801 free energy = -0.207925298891E+02 energy without entropy= -0.201942583381E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 17) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1478477E-04 (-0.2603250E-04) number of electron 63.9999996 magnetization augmentation part -0.5498270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3502 2.1954 0.9397 0.9397 0.4878 0.2071 0.1548 0.0268 0.0203 0.0171 0.0182 0.1344 0.1210 0.0982 0.0873 0.0764 0.0789 free energy = -0.207925446739E+02 energy without entropy= -0.201940672971E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 18) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) : 0.2833579E-04 (-0.1454901E-04) number of electron 63.9999996 magnetization augmentation part -0.5500931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3534 2.2587 0.9913 0.9913 0.4766 0.2861 0.1917 0.1488 0.0268 0.0203 0.0171 0.0182 0.1284 0.1139 0.0967 0.0863 0.0762 0.0792 free energy = -0.207925163381E+02 energy without entropy= -0.201942294936E+02 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 19) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2762726E-05 (-0.5762971E-05) number of electron 63.9999996 magnetization augmentation part -0.5500931 magnetization free energy = -0.207925191008E+02 energy without entropy= -0.201940193532E+02 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.7915 2 -74.0015 3 -73.9885 4 -96.2199 5 -95.6456 6 -96.0821 7 -96.0903 8 -96.3125 9 -95.7479 10 -78.8816 11 -40.8938 12 -40.5394 13 -41.0788 14 -40.5878 15 -40.2203 16 -40.5292 17 -40.6513 18 -40.6922 19 -40.7557 20 -40.6125 21 -40.6695 22 -40.6339 23 -40.5795 24 -40.6828 25 -40.4832 26 -40.3057 27 -40.6507 28 -40.3617 29 -40.1573 E-fermi : -4.7847 XC(G=0): -3.4276 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.6306 2.00000 2 -16.2701 2.00000 3 -16.2634 2.00000 4 -16.2129 2.00000 5 -12.5713 2.00000 6 -12.4805 2.00000 7 -11.7266 2.00000 8 -11.7211 2.00000 9 -11.6499 2.00000 10 -11.5961 2.00000 11 -7.2238 2.00000 12 -7.0998 2.00000 13 -5.2867 2.00221 14 -5.2163 2.00929 15 -5.1499 2.02688 16 -5.0861 2.05464 17 -5.0495 2.06825 18 -5.0306 2.07091 19 -5.0286 2.07091 20 -5.0136 2.06872 21 -4.9390 1.96487 22 -4.9286 1.93317 23 -4.9196 1.90146 24 -4.8878 1.75707 25 -4.8792 1.70960 26 -4.8690 1.64853 27 -4.8585 1.58032 28 -4.8498 1.52045 29 -4.8231 1.31841 30 -4.8151 1.25423 31 -4.7993 1.12349 32 -4.7958 1.09376 33 -4.7862 1.01328 34 -4.7617 0.80727 35 -4.7583 0.77901 36 -4.7444 0.66671 37 -4.7243 0.51393 38 -4.7118 0.42676 39 -4.7005 0.35295 40 -4.6813 0.24173 41 -4.6745 0.20658 42 -4.6548 0.11836 43 -4.6511 0.10390 44 -4.6321 0.04014 45 -4.6181 0.00414 46 -4.6060 -0.02042 47 -4.5669 -0.06411 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -19.6305 2.00000 2 -16.2701 2.00000 3 -16.2634 2.00000 4 -16.2129 2.00000 5 -12.5713 2.00000 6 -12.4805 2.00000 7 -11.7265 2.00000 8 -11.7211 2.00000 9 -11.6499 2.00000 10 -11.5961 2.00000 11 -7.2238 2.00000 12 -7.0997 2.00000 13 -5.2919 2.00196 14 -5.2267 2.00765 15 -5.1374 2.03172 16 -5.1070 2.04504 17 -5.0661 2.06302 18 -5.0477 2.06868 19 -5.0384 2.07036 20 -4.9578 2.01009 21 -4.9409 1.97009 22 -4.9211 1.90721 23 -4.9093 1.86015 24 -4.8961 1.79968 25 -4.8728 1.67180 26 -4.8605 1.59381 27 -4.8465 1.49652 28 -4.8260 1.34162 29 -4.8242 1.32771 30 -4.8066 1.18438 31 -4.7995 1.12493 32 -4.7871 1.02038 33 -4.7765 0.93101 34 -4.7637 0.82401 35 -4.7520 0.72779 36 -4.7432 0.65743 37 -4.7254 0.52232 38 -4.7210 0.49027 39 -4.7090 0.40793 40 -4.6961 0.32610 41 -4.6807 0.23824 42 -4.6670 0.17067 43 -4.6432 0.07540 44 -4.6255 0.02205 45 -4.6193 0.00680 46 -4.5974 -0.03430 47 -4.5866 -0.04816 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.6305 2.00000 2 -16.2701 2.00000 3 -16.2634 2.00000 4 -16.2129 2.00000 5 -12.5713 2.00000 6 -12.4805 2.00000 7 -11.7266 2.00000 8 -11.7211 2.00000 9 -11.6500 2.00000 10 -11.5960 2.00000 11 -7.2238 2.00000 12 -7.0997 2.00000 13 -5.2732 2.00298 14 -5.1986 2.01269 15 -5.1724 2.01940 16 -5.1289 2.03526 17 -5.0802 2.05725 18 -5.0397 2.07018 19 -5.0087 2.06704 20 -4.9789 2.04371 21 -4.9413 1.97140 22 -4.9268 1.92703 23 -4.8990 1.81384 24 -4.8864 1.74948 25 -4.8764 1.69322 26 -4.8658 1.62809 27 -4.8479 1.50701 28 -4.8408 1.45469 29 -4.8277 1.35529 30 -4.8112 1.22261 31 -4.8011 1.13878 32 -4.7936 1.07539 33 -4.7772 0.93739 34 -4.7649 0.83387 35 -4.7442 0.66537 36 -4.7339 0.58534 37 -4.7267 0.53170 38 -4.7159 0.45440 39 -4.7070 0.39473 40 -4.6909 0.29501 41 -4.6743 0.20537 42 -4.6691 0.18037 43 -4.6443 0.07900 44 -4.6338 0.04511 45 -4.6221 0.01344 46 -4.6143 -0.00434 47 -4.5670 -0.06406 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.6304 2.00000 2 -16.2701 2.00000 3 -16.2634 2.00000 4 -16.2128 2.00000 5 -12.5713 2.00000 6 -12.4805 2.00000 7 -11.7265 2.00000 8 -11.7211 2.00000 9 -11.6500 2.00000 10 -11.5961 2.00000 11 -7.2238 2.00000 12 -7.0997 2.00000 13 -5.2764 2.00278 14 -5.2190 2.00883 15 -5.1795 2.01735 16 -5.1182 2.03994 17 -5.0865 2.05448 18 -5.0335 2.07080 19 -5.0037 2.06479 20 -4.9855 2.05112 21 -4.9398 1.96724 22 -4.9220 1.91036 23 -4.8988 1.81306 24 -4.8722 1.66818 25 -4.8634 1.61244 26 -4.8477 1.50502 27 -4.8420 1.46390 28 -4.8245 1.32961 29 -4.8122 1.23106 30 -4.8035 1.15841 31 -4.7946 1.08412 32 -4.7866 1.01676 33 -4.7800 0.96094 34 -4.7731 0.90202 35 -4.7584 0.78032 36 -4.7425 0.65225 37 -4.7311 0.56453 38 -4.7221 0.49825 39 -4.7168 0.46070 40 -4.7027 0.36694 41 -4.6744 0.20597 42 -4.6713 0.19079 43 -4.6419 0.07086 44 -4.6366 0.05368 45 -4.6264 0.02440 46 -4.6039 -0.02415 47 -4.5768 -0.05750 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.922 16.719 0.000 0.000 -0.000 0.000 0.000 -0.000 16.719 20.079 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -7.339 0.003 0.001 -10.176 0.004 0.002 0.000 0.000 0.003 -7.340 -0.001 0.004 -10.178 -0.001 -0.000 -0.000 0.001 -0.001 -7.338 0.002 -0.001 -10.175 0.000 0.000 -10.176 0.004 0.002 -13.463 0.006 0.003 0.000 0.000 0.004 -10.178 -0.001 0.006 -13.465 -0.002 -0.000 -0.000 0.002 -0.001 -10.175 0.003 -0.002 -13.460 total augmentation occupancy for first ion, spin component: 1 2.706 -0.326 -0.014 -0.013 0.016 0.001 0.001 -0.002 -0.326 0.042 0.011 0.010 -0.010 -0.000 -0.000 0.000 -0.014 0.011 1.015 0.029 0.013 -0.002 -0.001 -0.000 -0.013 0.010 0.029 1.003 -0.008 -0.001 -0.001 0.001 0.016 -0.010 0.013 -0.008 1.025 -0.000 0.001 -0.001 0.001 -0.000 -0.002 -0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 -0.001 0.001 0.000 0.000 -0.000 -0.002 0.000 -0.000 0.001 -0.001 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | Your highest band is occupied at some k-points! Unless you are | | performing a calculation for an insulator or semiconductor, without | | unoccupied bands, you have included TOO FEW BANDS!! Please increase | | the parameter NBANDS in file INCAR to ensure that the highest band | | is unoccupied at all k-points. It is always recommended to include | | a few unoccupied bands to accelerate the convergence of | | molecular-dynamics runs (even for insulators or semiconductors), | | since the presence of unoccupied bands improves wavefunction | | prediction and helps to suppress 'band-crossings'. | | | ----------------------------------------------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -238.70136 -191.26609 -344.59321 -38.68316 -13.04539 2.77265 Hartree 330.47573 386.14771 258.73548 -26.16024 -10.78219 9.56246 E(xc) -193.37542 -193.25857 -193.37913 0.01070 -0.06336 -0.00451 Local -726.42295 -827.22676 -537.35987 69.44158 24.90134 -4.52738 n-local 173.33240 167.80567 164.15623 -2.14481 -0.35031 -3.65195 augment -34.75080 -33.49170 -32.49568 0.47367 0.11682 0.96624 Kinetic 669.02929 668.03117 665.57763 -3.12375 0.56867 -5.06204 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.9438137 -17.7892822 -13.8892744 -0.1860300 1.3455804 0.0554686 in kB -11.0845554 -13.1951781 -10.3023521 -0.1379875 0.9980826 0.0411437 external PRESSURE = -11.5273618 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+02 0.332E+00 -.462E+01 -.117E+02 -.890E-01 0.480E+01 0.148E+00 -.262E+00 -.207E+00 -.120E-01 -.731E-02 0.380E-02 0.962E+01 -.261E+01 -.513E+01 -.973E+01 0.271E+01 0.494E+01 0.117E+00 -.882E-01 0.262E+00 -.981E-02 0.128E-02 -.166E-02 -.274E+02 -.831E+01 -.156E+00 0.274E+02 0.859E+01 0.617E-01 0.626E-01 -.267E+00 0.799E-01 0.998E-02 0.273E-03 0.669E-02 0.186E+01 0.583E+01 0.361E+01 -.207E+01 -.582E+01 -.340E+01 0.209E+00 0.558E-01 -.246E+00 -.346E-02 -.423E-02 -.584E-02 0.651E+01 0.161E+02 -.803E+01 -.937E+01 -.176E+02 0.973E+01 0.281E+01 0.145E+01 -.169E+01 0.289E-02 -.212E-02 0.184E-02 -.662E+01 -.151E+01 -.498E+01 0.663E+01 0.154E+01 0.478E+01 0.503E-01 -.645E-01 0.256E+00 0.608E-02 -.540E-03 -.727E-02 -.670E+01 0.403E+01 0.348E+01 0.680E+01 -.435E+01 -.344E+01 -.128E+00 0.390E+00 -.584E-01 -.183E-03 0.718E-03 -.331E-02 0.357E-01 0.424E+01 -.332E+00 0.147E-02 -.426E+01 0.333E+00 -.263E-01 0.270E-01 -.138E-01 0.561E-02 -.208E-03 0.339E-02 0.293E+02 -.171E+02 0.687E+01 -.317E+02 0.192E+02 -.630E+01 0.240E+01 -.209E+01 -.502E+00 -.912E-02 0.879E-02 0.508E-03 0.252E+01 0.512E+01 0.338E+01 -.225E+01 -.475E+01 -.304E+01 -.277E+00 -.394E+00 -.364E+00 -.273E-02 0.135E-02 0.225E-02 -.748E+01 0.774E+01 0.466E+01 0.977E+01 -.992E+01 -.490E+01 -.221E+01 0.212E+01 0.226E+00 -.421E-02 0.442E-02 -.352E-03 -.291E+01 -.126E+01 0.186E+01 0.287E+01 0.127E+01 -.185E+01 -.206E-01 0.271E-01 -.194E-01 0.715E-03 0.484E-03 0.287E-03 -.191E+02 -.266E+01 0.630E+01 0.217E+02 0.367E+01 -.729E+01 -.259E+01 -.986E+00 0.953E+00 0.347E-02 0.421E-03 0.285E-03 0.111E+01 0.537E+00 -.114E+01 -.105E+01 -.589E+00 0.118E+01 -.213E-01 0.450E-02 -.202E-01 0.464E-03 -.163E-02 -.371E-02 -.163E+01 -.164E+01 0.187E+01 0.157E+01 0.170E+01 -.188E+01 0.170E-02 0.303E-01 0.539E-01 -.141E-02 0.126E-02 -.911E-03 -.407E+01 -.472E+01 0.967E+00 0.408E+01 0.461E+01 -.987E+00 -.170E-01 0.102E+00 -.322E-01 0.121E-02 0.495E-03 -.166E-03 -.221E+01 -.164E+01 -.350E+01 0.223E+01 0.167E+01 0.347E+01 0.508E-02 0.608E-02 0.361E-01 0.167E-03 0.681E-03 0.848E-03 0.152E+01 -.876E+00 -.189E+01 -.153E+01 0.787E+00 0.188E+01 -.240E-01 0.236E-01 -.564E-02 0.105E-02 0.159E-02 -.137E-02 0.589E+01 0.686E+00 0.278E+00 -.586E+01 -.734E+00 -.265E+00 -.178E-01 0.182E-01 -.232E-01 -.286E-02 -.411E-03 0.164E-02 0.268E+01 0.750E+00 -.202E+01 -.268E+01 -.742E+00 0.199E+01 -.528E-02 -.239E-01 0.114E-01 -.188E-02 -.262E-02 0.238E-03 -.116E+01 -.625E+00 0.370E+00 0.114E+01 0.662E+00 -.392E+00 -.763E-02 -.394E-01 0.428E-02 -.629E-03 -.339E-03 0.175E-02 0.142E+01 -.946E-01 0.112E+01 -.145E+01 0.764E-01 -.116E+01 0.111E-01 0.231E-02 -.778E-02 0.116E-03 -.114E-03 0.758E-03 0.120E+01 -.118E+01 -.272E+01 -.124E+01 0.117E+01 0.267E+01 0.330E-01 0.349E-01 0.194E-01 -.230E-02 0.386E-03 -.122E-02 0.225E+01 0.190E+00 -.218E+01 -.221E+01 -.161E+00 0.215E+01 -.278E-01 -.297E-01 0.694E-02 0.135E-03 -.160E-04 -.248E-02 0.444E+01 -.319E+00 0.661E+00 -.437E+01 0.264E+00 -.598E+00 0.141E-01 0.392E-01 -.451E-01 -.128E-02 0.161E-02 0.845E-04 -.161E+01 0.187E+00 -.145E+01 0.165E+01 -.265E+00 0.148E+01 0.775E-02 0.827E-01 0.142E-01 0.298E-02 0.807E-03 -.201E-03 -.151E+01 -.185E+01 -.255E+01 0.148E+01 0.185E+01 0.253E+01 -.237E-01 -.461E-01 0.322E-01 0.130E-02 -.399E-03 -.122E-02 0.437E+01 -.876E+00 0.325E+01 -.436E+01 0.935E+00 -.327E+01 0.255E-01 -.324E-01 0.258E-01 0.331E-06 -.183E-02 0.160E-02 -.423E+01 0.148E+01 0.325E+01 0.424E+01 -.148E+01 -.322E+01 -.389E-01 -.425E-01 0.623E-02 -.159E-03 -.102E-02 0.167E-02 ----------------------------------------------------------------------------------------------- -.461E+00 -.722E-01 0.124E+01 -.355E-14 0.109E-13 0.266E-14 0.460E+00 0.548E-01 -.125E+01 -.159E-01 0.178E-02 -.209E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.39140 12.43679 6.04181 0.006063 -0.024969 -0.025767 14.47058 6.91442 9.50904 0.005311 0.018289 0.071683 6.81559 5.42757 5.10050 -0.006926 0.014896 -0.007665 1.95369 3.38553 11.73830 -0.003852 0.054807 -0.042490 4.45426 1.10239 5.39051 -0.052186 -0.027571 0.009420 7.43610 2.85715 10.42973 0.072045 -0.025398 0.040171 4.93831 -0.98022 12.15233 -0.021544 0.072549 -0.017559 10.04171 0.28717 6.71944 0.017040 0.007834 -0.008956 -0.06949 8.59661 3.67464 -0.037454 0.016358 0.069334 2.84543 5.42642 4.32507 -0.009385 -0.014942 -0.024913 1.03400 7.53906 3.54607 0.076330 -0.056977 -0.008551 8.22049 7.74434 1.78109 -0.055457 0.036481 -0.009233 5.82015 1.60731 4.89496 0.005873 0.019800 -0.037238 11.78032 12.62054 11.54510 0.037044 -0.048420 0.020109 1.92409 7.98796 0.22317 -0.062104 0.093058 0.044312 4.73719 8.63416 4.16233 -0.013118 -0.002801 -0.052626 3.62973 7.34995 8.22219 0.028937 0.042345 0.003960 10.49027 8.98828 10.59943 -0.034062 -0.063093 -0.011103 14.30715 4.36926 5.38006 0.002877 -0.029841 -0.008020 13.31215 2.87314 8.77321 0.000411 -0.017974 -0.014440 10.60777 4.93919 6.14180 -0.027989 -0.002632 -0.015502 11.87341 3.35710 2.35201 -0.016247 -0.015381 -0.046477 -0.01471 10.98344 9.93741 -0.005993 0.019024 -0.031255 11.19206 5.25947 11.04402 0.013603 -0.000367 -0.022958 12.13557 8.29825 6.80238 0.076685 -0.013456 0.018014 6.57909 9.68551 7.96727 0.051577 0.005780 0.052422 8.00036 6.75394 8.91697 -0.056597 -0.039525 0.017469 12.48537 -0.83152 2.94265 0.037732 0.025314 0.001797 8.08734 1.87568 2.96347 -0.028612 -0.043188 0.036061 ----------------------------------------------------------------------------------- total drift: -0.016853 -0.015684 -0.003731 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -20.7925191008 eV energy without entropy= -20.1940193532 energy(sigma->0) = -20.59301918 d Force =-0.7391788E-03[ 0.201E-02,-0.349E-02] d Energy =-0.7977424E-03 0.586E-04 d Force =-0.6293649E+00[-0.660E+00,-0.599E+00] d Ewald =-0.6293506E+00-0.143E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.540E-02 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 122.5927 eigenvalue spectrum of G is918.4611247.7992176.4774 61.0785 42.2412 42.2412 21.5835 21.5835 21.8407 4.3042 9.5979 13.2485 13.2485 -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.133 1.587 0.000 2.719 2 1.140 1.566 0.000 2.705 3 1.140 1.566 0.000 2.706 4 0.956 0.456 0.000 1.412 5 0.924 0.548 0.026 1.498 6 0.951 0.461 0.000 1.412 7 0.951 0.461 0.000 1.412 8 0.961 0.439 0.000 1.400 9 0.932 0.527 0.026 1.486 10 1.323 2.528 0.000 3.851 11 0.143 0.001 0.000 0.144 12 0.097 0.000 0.000 0.097 13 0.145 0.001 0.000 0.145 14 0.096 0.000 0.000 0.096 15 0.099 0.000 0.000 0.099 16 0.096 0.000 0.000 0.096 17 0.096 0.000 0.000 0.096 18 0.095 0.000 0.000 0.095 19 0.094 0.000 0.000 0.094 20 0.096 0.000 0.000 0.096 21 0.095 0.000 0.000 0.095 22 0.096 0.000 0.000 0.096 23 0.097 0.000 0.000 0.097 24 0.095 0.000 0.000 0.095 25 0.097 0.000 0.000 0.097 26 0.099 0.000 0.000 0.099 27 0.095 0.000 0.000 0.095 28 0.099 0.000 0.000 0.099 29 0.101 0.000 0.000 0.101 -------------------------------------------------- tot 12.34 10.14 0.05 22.54 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1922.013 User time (sec): 1859.994 System time (sec): 62.020 Elapsed time (sec): 1922.244 Maximum memory used (kb): 1255804. Average memory used (kb): N/A Minor page faults: 7077812 Major page faults: 0 Voluntary context switches: 19311