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 00:00:41 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 0.251 0.488 0.523- 4 1.74 5 1.76 6 1.76 2 0.781 0.466 0.547- 8 1.74 9 1.75 7 1.75 3 0.629 0.424 0.414- 28 1.02 29 1.02 7 1.71 4 0.319 0.603 0.544- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.135 0.499 0.499- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.296 0.353 0.528- 18 1.49 16 1.49 17 1.49 1 1.76 7 0.742 0.449 0.411- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.884 0.527 0.574- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.717 0.415 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.392 0.623 0.441- 19 0.97 4 1.67 11 0.261 0.703 0.557- 4 1.49 12 0.379 0.584 0.641- 4 1.49 13 0.111 0.620 0.497- 5 1.49 14 0.084 0.442 0.590- 5 1.49 15 0.111 0.446 0.391- 5 1.49 16 0.358 0.333 0.433- 6 1.49 17 0.220 0.273 0.520- 6 1.49 18 0.345 0.336 0.635- 6 1.49 19 0.369 0.645 0.368- 10 0.97 20 0.767 0.552 0.348- 7 1.50 21 0.783 0.349 0.357- 7 1.50 22 0.929 0.550 0.465- 8 1.50 23 0.943 0.452 0.642- 8 1.50 24 0.876 0.635 0.637- 8 1.50 25 0.633 0.481 0.676- 9 1.49 26 0.773 0.426 0.760- 9 1.50 27 0.692 0.296 0.643- 9 1.49 28 0.604 0.352 0.382- 3 1.02 29 0.581 0.483 0.424- 3 1.02 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) 0.250578430 0.488410560 0.523410650 0.781184750 0.466013140 0.547298600 0.629183390 0.423504280 0.414257900 0.319236000 0.603288440 0.544023680 0.135393890 0.498956210 0.499377240 0.295579080 0.353221550 0.528477830 0.741657860 0.448599530 0.410979350 0.884335410 0.527248290 0.574482460 0.716677580 0.415474740 0.657788710 0.392234410 0.622944080 0.440826340 0.260759810 0.702880300 0.557022600 0.378506330 0.584154470 0.641487340 0.111149180 0.619521440 0.496700340 0.084239410 0.441682000 0.589545010 0.111056300 0.446334640 0.390648230 0.357814580 0.332708400 0.433431750 0.219570670 0.273122660 0.520489960 0.345190320 0.335506430 0.634872520 0.369176720 0.644500420 0.368330720 0.766561540 0.551558850 0.347881520 0.782817930 0.348988900 0.356505170 0.929068340 0.549943720 0.465389220 0.942770560 0.451693190 0.641511490 0.875547870 0.634747830 0.636733460 0.633324380 0.481029940 0.676137760 0.773287800 0.426358560 0.760126210 0.692381550 0.295637410 0.642771750 0.604014710 0.351945500 0.381915170 0.581135140 0.482992840 0.423997590 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) 0.25057843 0.48841056 0.52341065 0.78118475 0.46601314 0.54729860 0.62918339 0.42350428 0.41425790 0.31923600 0.60328844 0.54402368 0.13539389 0.49895621 0.49937724 0.29557908 0.35322155 0.52847783 0.74165786 0.44859953 0.41097935 0.88433541 0.52724829 0.57448246 0.71667758 0.41547474 0.65778871 0.39223441 0.62294408 0.44082634 0.26075981 0.70288030 0.55702260 0.37850633 0.58415447 0.64148734 0.11114918 0.61952144 0.49670034 0.08423941 0.44168200 0.58954501 0.11105630 0.44633464 0.39064823 0.35781458 0.33270840 0.43343175 0.21957067 0.27312266 0.52048996 0.34519032 0.33550643 0.63487252 0.36917672 0.64450042 0.36833072 0.76656154 0.55155885 0.34788152 0.78281793 0.34898890 0.35650517 0.92906834 0.54994372 0.46538922 0.94277056 0.45169319 0.64151149 0.87554787 0.63474783 0.63673346 0.63332438 0.48102994 0.67613776 0.77328780 0.42635856 0.76012621 0.69238155 0.29563741 0.64277175 0.60401471 0.35194550 0.38191517 0.58113514 0.48299284 0.42399759 position of ions in cartesian coordinates (Angst): 3.75867645 5.86092672 6.28092780 11.71777125 5.59215768 6.56758320 9.43775085 5.08205136 4.97109480 4.78854000 7.23946128 6.52828416 2.03090835 5.98747452 5.99252688 4.43368620 4.23865860 6.34173396 11.12486790 5.38319436 4.93175220 13.26503115 6.32697948 6.89378952 10.75016370 4.98569688 7.89346452 5.88351615 7.47532896 5.28991608 3.91139715 8.43456360 6.68427120 5.67759495 7.00985364 7.69784808 1.66723770 7.43425728 5.96040408 1.26359115 5.30018400 7.07454012 1.66584450 5.35601568 4.68777876 5.36721870 3.99250080 5.20118100 3.29356005 3.27747192 6.24587952 5.17785480 4.02607716 7.61847024 5.53765080 7.73400504 4.41996864 11.49842310 6.61870620 4.17457824 11.74226895 4.18786680 4.27806204 13.93602510 6.59932464 5.58467064 14.14155840 5.42031828 7.69813788 13.13321805 7.61697396 7.64080152 9.49986570 5.77235928 8.11365312 11.59931700 5.11630272 9.12151452 10.38572325 3.54764892 7.71326100 9.06022065 4.22334600 4.58298204 8.71702710 5.79591408 5.08797108 -------------------------------------------------------------------------------------------------------- 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 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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 2442 Maximum index for augmentation-charges 4339 (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 : 424 total energy-change (2. order) : 0.4129112E+03 (-0.1581768E+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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00303244 eigenvalues EBANDS = -333.55302971 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.91124228 eV energy without entropy = 412.91427472 energy(sigma->0) = 412.91225309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4228953E+03 (-0.4055414E+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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01402373 eigenvalues EBANDS = -756.46534590 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.98401775 eV energy without entropy = -9.99804148 energy(sigma->0) = -9.98869233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1303069E+03 (-0.1295931E+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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01198399 eigenvalues EBANDS = -886.77015737 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.29086895 eV energy without entropy = -140.30285295 energy(sigma->0) = -140.29486362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8613363E+01 (-0.8594335E+01) 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 = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01616538 eigenvalues EBANDS = -895.38770162 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.90423181 eV energy without entropy = -148.92039719 energy(sigma->0) = -148.90962027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2337697E+00 (-0.2336624E+00) number of electron 64.0000066 magnetization augmentation part 1.0311577 magnetization Broyden mixing: rms(total) = 0.24778E+01 rms(broyden)= 0.24766E+01 rms(prec ) = 0.27923E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3193.65793753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56260514 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01642921 eigenvalues EBANDS = -895.62173511 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.13800147 eV energy without entropy = -149.15443069 energy(sigma->0) = -149.14347788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1243886E+02 (-0.3773090E+01) number of electron 64.0000060 magnetization augmentation part 0.5856137 magnetization Broyden mixing: rms(total) = 0.13097E+01 rms(broyden)= 0.13095E+01 rms(prec ) = 0.14018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 1.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3307.63265176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.40426941 PAW double counting = 3163.00176668 -3064.30296620 entropy T*S EENTRO = 0.02518466 eigenvalues EBANDS = -775.73799144 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.69914195 eV energy without entropy = -136.72432661 energy(sigma->0) = -136.70753684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1423544E+01 (-0.4945126E+00) number of electron 64.0000060 magnetization augmentation part 0.4592367 magnetization Broyden mixing: rms(total) = 0.60357E+00 rms(broyden)= 0.60336E+00 rms(prec ) = 0.66599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 1.3243 1.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3352.02019721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.14261612 PAW double counting = 5302.37739446 -5204.15955516 entropy T*S EENTRO = 0.02240818 eigenvalues EBANDS = -733.18151153 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.27559844 eV energy without entropy = -135.29800663 energy(sigma->0) = -135.28306784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.6318430E+00 (-0.9144305E-01) number of electron 64.0000059 magnetization augmentation part 0.4905744 magnetization Broyden mixing: rms(total) = 0.20971E+00 rms(broyden)= 0.20969E+00 rms(prec ) = 0.25031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 2.2293 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3372.26216458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96063612 PAW double counting = 6183.51855666 -6085.49204634 entropy T*S EENTRO = 0.01890362 eigenvalues EBANDS = -713.93088762 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.64375545 eV energy without entropy = -134.66265907 energy(sigma->0) = -134.65005665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1581815E+00 (-0.2948030E-01) number of electron 64.0000058 magnetization augmentation part 0.4964161 magnetization Broyden mixing: rms(total) = 0.59081E-01 rms(broyden)= 0.59033E-01 rms(prec ) = 0.94117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3920 2.2094 1.1705 1.1705 1.0174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3394.14578261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.48258868 PAW double counting = 6643.99563136 -6546.10648762 entropy T*S EENTRO = 0.01620692 eigenvalues EBANDS = -693.27097733 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48557390 eV energy without entropy = -134.50178082 energy(sigma->0) = -134.49097620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2019775E-01 (-0.5739084E-02) number of electron 64.0000058 magnetization augmentation part 0.4898288 magnetization Broyden mixing: rms(total) = 0.39352E-01 rms(broyden)= 0.39335E-01 rms(prec ) = 0.65953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4874 2.0575 2.0575 0.9644 1.1787 1.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3401.92201921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.78482337 PAW double counting = 6640.54034181 -6542.64308884 entropy T*S EENTRO = 0.01433150 eigenvalues EBANDS = -685.78301147 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46537614 eV energy without entropy = -134.47970764 energy(sigma->0) = -134.47015331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.7379269E-02 (-0.1014157E-02) number of electron 64.0000058 magnetization augmentation part 0.4895063 magnetization Broyden mixing: rms(total) = 0.18348E-01 rms(broyden)= 0.18345E-01 rms(prec ) = 0.41982E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 2.3986 2.3986 1.0410 1.0410 1.1369 1.1369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3406.95353332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.91505048 PAW double counting = 6599.95591740 -6502.02489361 entropy T*S EENTRO = 0.01449249 eigenvalues EBANDS = -680.90827701 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45799687 eV energy without entropy = -134.47248936 energy(sigma->0) = -134.46282770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3510785E-02 (-0.6930444E-03) number of electron 64.0000058 magnetization augmentation part 0.4898500 magnetization Broyden mixing: rms(total) = 0.12060E-01 rms(broyden)= 0.12058E-01 rms(prec ) = 0.27571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6004 3.0270 2.5020 0.9227 1.1820 1.1820 1.1935 1.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3412.78204161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.10467324 PAW double counting = 6590.99406067 -6493.04965728 entropy T*S EENTRO = 0.01459729 eigenvalues EBANDS = -675.27936508 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45448609 eV energy without entropy = -134.46908338 energy(sigma->0) = -134.45935185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2946924E-02 (-0.3051952E-03) number of electron 64.0000058 magnetization augmentation part 0.4899517 magnetization Broyden mixing: rms(total) = 0.86005E-02 rms(broyden)= 0.85989E-02 rms(prec ) = 0.17392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7836 4.0879 2.3658 2.3658 1.1320 1.1320 0.9661 1.1096 1.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3416.55175714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16153997 PAW double counting = 6567.02356173 -6469.06505266 entropy T*S EENTRO = 0.01419502 eigenvalues EBANDS = -671.58316663 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.45743301 eV energy without entropy = -134.47162803 energy(sigma->0) = -134.46216469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8072649E-02 (-0.2724239E-03) number of electron 64.0000058 magnetization augmentation part 0.4902218 magnetization Broyden mixing: rms(total) = 0.48611E-02 rms(broyden)= 0.48596E-02 rms(prec ) = 0.82601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8304 4.8516 2.6403 2.3286 1.1528 1.1528 1.2134 1.2134 0.9605 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3419.83915999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20826548 PAW double counting = 6571.49857107 -6473.53892247 entropy T*S EENTRO = 0.01387207 eigenvalues EBANDS = -668.35137852 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46550566 eV energy without entropy = -134.47937773 energy(sigma->0) = -134.47012969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4981483E-02 (-0.7212388E-04) number of electron 64.0000058 magnetization augmentation part 0.4911654 magnetization Broyden mixing: rms(total) = 0.42397E-02 rms(broyden)= 0.42384E-02 rms(prec ) = 0.62897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8678 5.5616 2.7242 2.2275 1.8320 1.1381 1.1381 1.2237 1.0078 1.0078 0.8174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.22336484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19156719 PAW double counting = 6568.91660375 -6470.95739723 entropy T*S EENTRO = 0.01412448 eigenvalues EBANDS = -667.95526719 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47048714 eV energy without entropy = -134.48461162 energy(sigma->0) = -134.47519530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4311359E-02 (-0.5362144E-04) number of electron 64.0000058 magnetization augmentation part 0.4907068 magnetization Broyden mixing: rms(total) = 0.29010E-02 rms(broyden)= 0.28999E-02 rms(prec ) = 0.41811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 6.5899 2.9765 2.2476 1.9302 1.3085 1.3085 1.1211 1.1211 0.9319 0.9319 0.9293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.56721360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18715673 PAW double counting = 6574.41086624 -6476.45393581 entropy T*S EENTRO = 0.01432595 eigenvalues EBANDS = -667.60924471 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47479850 eV energy without entropy = -134.48912445 energy(sigma->0) = -134.47957382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1529385E-02 (-0.1547959E-04) number of electron 64.0000058 magnetization augmentation part 0.4905401 magnetization Broyden mixing: rms(total) = 0.12103E-02 rms(broyden)= 0.12098E-02 rms(prec ) = 0.23199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0062 7.1285 3.4255 2.4831 2.1740 1.1279 1.1279 1.3420 1.3420 1.1834 0.9570 0.8915 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.61235129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18236466 PAW double counting = 6576.61314920 -6478.65594240 entropy T*S EENTRO = 0.01412453 eigenvalues EBANDS = -667.56091929 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47632789 eV energy without entropy = -134.49045242 energy(sigma->0) = -134.48103607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1737740E-02 (-0.2262120E-04) number of electron 64.0000058 magnetization augmentation part 0.4904045 magnetization Broyden mixing: rms(total) = 0.17976E-02 rms(broyden)= 0.17969E-02 rms(prec ) = 0.22530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9745 7.5225 3.6494 2.3812 2.3812 1.0842 1.0842 1.2452 1.2452 1.3054 1.1026 0.9260 0.8710 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.69988504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18165947 PAW double counting = 6577.97223659 -6480.01530241 entropy T*S EENTRO = 0.01409618 eigenvalues EBANDS = -667.47411712 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47806563 eV energy without entropy = -134.49216181 energy(sigma->0) = -134.48276435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3315082E-03 (-0.1685165E-05) number of electron 64.0000058 magnetization augmentation part 0.4903699 magnetization Broyden mixing: rms(total) = 0.11933E-02 rms(broyden)= 0.11932E-02 rms(prec ) = 0.15564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0601 8.1094 3.8985 2.5278 2.5278 1.6754 1.6754 1.1534 1.1534 1.1677 1.1677 0.9397 0.9397 0.9531 0.9531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70166897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18053622 PAW double counting = 6576.71138623 -6478.75447791 entropy T*S EENTRO = 0.01417596 eigenvalues EBANDS = -667.47159536 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47839714 eV energy without entropy = -134.49257310 energy(sigma->0) = -134.48312246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5662620E-03 (-0.1246958E-04) number of electron 64.0000058 magnetization augmentation part 0.4905367 magnetization Broyden mixing: rms(total) = 0.13144E-02 rms(broyden)= 0.13138E-02 rms(prec ) = 0.15383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0380 8.3716 4.5245 2.7912 2.3647 1.8979 1.1283 1.1283 1.2553 1.2553 1.0576 1.0576 1.0122 1.0122 0.9107 0.8016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.68810213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17935230 PAW double counting = 6574.39407430 -6476.43684557 entropy T*S EENTRO = 0.01428468 eigenvalues EBANDS = -667.48497368 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47896340 eV energy without entropy = -134.49324808 energy(sigma->0) = -134.48372496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.6107027E-04 (-0.1720447E-05) number of electron 64.0000058 magnetization augmentation part 0.4905222 magnetization Broyden mixing: rms(total) = 0.77121E-03 rms(broyden)= 0.77102E-03 rms(prec ) = 0.89558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0062 8.4516 4.7096 2.8260 2.5489 1.9687 1.0654 1.0654 1.2830 1.2830 1.1073 1.1073 1.0290 1.0290 0.9027 0.8610 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.69218498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17955792 PAW double counting = 6574.90578670 -6476.94844191 entropy T*S EENTRO = 0.01421765 eigenvalues EBANDS = -667.48120655 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47902447 eV energy without entropy = -134.49324211 energy(sigma->0) = -134.48376368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.6610473E-04 (-0.1145672E-05) number of electron 64.0000058 magnetization augmentation part 0.4905347 magnetization Broyden mixing: rms(total) = 0.34179E-03 rms(broyden)= 0.34159E-03 rms(prec ) = 0.40831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0645 8.6399 5.3676 2.8608 2.5507 2.1017 2.1017 1.1570 1.1570 1.0916 1.0916 1.1660 1.1660 1.1033 0.9235 0.9235 0.9009 0.7939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.68538602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17906373 PAW double counting = 6574.63131795 -6476.67374415 entropy T*S EENTRO = 0.01418797 eigenvalues EBANDS = -667.48777676 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47909057 eV energy without entropy = -134.49327855 energy(sigma->0) = -134.48381990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4960204E-04 (-0.5129677E-06) number of electron 64.0000058 magnetization augmentation part 0.4905149 magnetization Broyden mixing: rms(total) = 0.18569E-03 rms(broyden)= 0.18553E-03 rms(prec ) = 0.21758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0530 8.8180 5.9026 3.2261 2.4899 2.1633 1.9375 1.0952 1.0952 1.3191 1.0856 1.0856 1.1294 1.1294 0.8911 0.8911 0.9288 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.69310684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17938028 PAW double counting = 6575.17936061 -6477.22190279 entropy T*S EENTRO = 0.01417113 eigenvalues EBANDS = -667.48028927 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47914018 eV energy without entropy = -134.49331130 energy(sigma->0) = -134.48386389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1283566E-04 (-0.2480181E-06) number of electron 64.0000058 magnetization augmentation part 0.4904890 magnetization Broyden mixing: rms(total) = 0.25352E-03 rms(broyden)= 0.25347E-03 rms(prec ) = 0.28684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0775 8.9472 6.0484 3.4340 2.5623 2.2947 1.7503 1.7503 1.1918 1.1918 1.1058 1.1058 1.1975 1.1975 1.2202 0.9635 0.9635 0.8541 0.8473 0.8473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70011089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17972426 PAW double counting = 6575.26150205 -6477.30408949 entropy T*S EENTRO = 0.01416601 eigenvalues EBANDS = -667.47359166 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47915301 eV energy without entropy = -134.49331902 energy(sigma->0) = -134.48387502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1032758E-04 (-0.1247674E-06) number of electron 64.0000058 magnetization augmentation part 0.4904822 magnetization Broyden mixing: rms(total) = 0.11231E-03 rms(broyden)= 0.11226E-03 rms(prec ) = 0.12496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0756 9.0608 6.3494 3.7410 2.6782 2.3274 1.7422 1.5628 1.5628 1.1913 1.1913 1.2766 1.2766 1.0828 1.0828 0.9823 0.9823 0.9170 0.8629 0.8629 0.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70300807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17978095 PAW double counting = 6575.16980877 -6477.21247860 entropy T*S EENTRO = 0.01418813 eigenvalues EBANDS = -667.47070123 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47916334 eV energy without entropy = -134.49335147 energy(sigma->0) = -134.48389272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.4138173E-05 (-0.1030731E-06) number of electron 64.0000058 magnetization augmentation part 0.4904822 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1679.89725526 -Hartree energ DENC = -3420.70083543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.17964179 PAW double counting = 6575.26532528 -6477.30800929 entropy T*S EENTRO = 0.01419276 eigenvalues EBANDS = -667.47272928 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47916748 eV energy without entropy = -134.49336024 energy(sigma->0) = -134.48389840 -------------------------------------------------------------------------------------------------------- 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 -72.3276 2 -71.9370 3 -72.2595 4 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0.016 0.003 -0.003 -0.006 -3.432 1.647 0.027 -0.001 -0.010 -0.003 0.002 0.004 -0.018 0.027 2.358 0.014 0.024 -0.432 -0.009 -0.006 0.005 -0.001 0.014 2.058 0.054 -0.009 -0.243 -0.033 0.016 -0.010 0.024 0.054 2.351 -0.006 -0.034 -0.430 0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002 -0.003 0.002 -0.009 -0.243 -0.034 0.003 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ 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 2158.43510 -231.06874 -247.47093 230.54388 -66.30408 7.59263 Hartree 2499.36521 479.85101 441.48419 133.56088 -51.22409 0.64004 E(xc) -230.10108 -230.85825 -230.77352 0.20094 -0.02109 0.10860 Local -5297.64676 -903.18466 -847.63528 -360.43204 118.16466 -3.15272 n-local 108.74423 106.76608 104.45721 1.30924 0.64712 0.29436 augment -20.33416 -20.09380 -20.92382 0.07143 0.21991 -0.26854 Kinetic 773.04787 789.53347 791.89387 -4.99865 -1.43842 -5.27613 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0202963 -3.5856059 -3.4989877 0.2556666 0.0440093 -0.0617621 in kB -2.2403010 -2.6596188 -2.5953698 0.1896404 0.0326439 -0.0458120 external PRESSURE = -2.4984299 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 ----------------------------------------------------------------------------------------------- 0.344E+02 0.216E+02 -.166E+02 -.345E+02 -.202E+02 0.168E+02 0.352E-01 -.140E+01 -.106E+00 -.561E-04 -.136E-04 0.481E-04 -.319E+02 -.782E+01 -.267E+02 0.311E+02 0.833E+01 0.255E+02 0.723E+00 -.496E+00 0.112E+01 0.412E-05 0.188E-06 0.825E-04 0.618E+02 0.341E+02 0.592E+02 -.553E+02 -.343E+02 -.525E+02 -.679E+01 0.258E+00 -.668E+01 0.384E-03 0.104E-03 0.103E-03 0.923E+01 -.920E+02 -.992E+02 -.978E+01 0.932E+02 0.101E+03 0.664E+00 -.114E+01 -.227E+01 0.226E-03 0.273E-03 -.472E-04 0.963E+02 -.619E+01 0.228E+02 -.987E+02 0.651E+01 -.230E+02 0.249E+01 -.334E+00 0.212E+00 -.294E-03 0.229E-04 -.164E-04 -.271E+02 0.134E+03 -.127E+02 0.277E+02 -.136E+03 0.128E+02 -.606E+00 0.206E+01 -.129E+00 0.809E-04 -.283E-03 0.585E-04 -.528E+02 0.161E+01 0.119E+03 0.528E+02 -.188E+01 -.121E+03 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----------------------------------------------------------------------------------- 3.75868 5.86093 6.28093 -0.001511 -0.032124 0.032267 11.71777 5.59216 6.56758 -0.044764 0.014542 -0.070224 9.43775 5.08205 4.97109 -0.225515 0.068512 0.003475 4.78854 7.23946 6.52828 0.116294 0.036907 -0.195294 2.03091 5.98747 5.99253 0.074394 -0.012113 0.010308 4.43369 4.23866 6.34173 -0.023426 0.059773 -0.030872 11.12487 5.38319 4.93175 0.135231 0.076216 0.031508 13.26503 6.32698 6.89379 -0.067155 -0.043343 0.113631 10.75016 4.98570 7.89346 0.004139 -0.017761 0.041056 5.88352 7.47533 5.28992 -0.035659 -0.030029 0.081531 3.91140 8.43456 6.68427 -0.017552 -0.005868 0.039273 5.67759 7.00985 7.69785 -0.006897 -0.006027 0.014832 1.66724 7.43426 5.96040 0.008257 -0.002716 -0.002363 1.26359 5.30018 7.07454 0.110911 0.014360 -0.054707 1.66584 5.35602 4.68778 -0.006516 -0.001075 -0.002830 5.36722 3.99250 5.20118 0.004760 -0.014529 0.005564 3.29356 3.27747 6.24588 0.015136 -0.000931 0.016089 5.17785 4.02608 7.61847 0.000612 -0.006907 -0.001585 5.53765 7.73401 4.41997 -0.005386 -0.013687 0.032685 11.49842 6.61871 4.17458 -0.010839 -0.025812 0.006960 11.74227 4.18787 4.27806 -0.038126 0.004361 -0.000204 13.93603 6.59932 5.58467 0.011005 -0.007679 -0.010845 14.14156 5.42032 7.69814 -0.131200 0.033032 -0.009577 13.13322 7.61697 7.64080 0.001690 0.001758 -0.018781 9.49987 5.77236 8.11365 0.002897 0.000117 -0.015253 11.59932 5.11630 9.12151 -0.010752 -0.002660 -0.013467 10.38572 3.54765 7.71326 0.008325 0.013517 0.003100 9.06022 4.22335 4.58298 -0.024133 0.009764 0.005108 8.71703 5.79591 5.08797 0.155779 -0.109599 -0.011387 ----------------------------------------------------------------------------------- total drift: -0.003028 0.027361 -0.000452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4791674773 eV energy without entropy= -134.4933602395 energy(sigma->0) = -134.48389840 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.127E-01 g(Stress)= 0.000E+00 Reset! Starting new Quasi-Newton update for ions -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 1) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) : 0.7657895E-02 (-0.1038500E+00) number of electron 64.0000062 magnetization augmentation part 0.4925245 magnetization free energy = -0.134471505444E+03 energy without entropy= -0.134486658435E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.2841770E-02 (-0.4567715E-02) number of electron 64.0000062 magnetization augmentation part 0.4955556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 0.9111 free energy = -0.134474347214E+03 energy without entropy= -0.134490962733E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8430485E-03 (-0.2066332E-03) number of electron 64.0000062 magnetization augmentation part 0.4947853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 1.0239 1.7735 free energy = -0.134473504165E+03 energy without entropy= -0.134490814526E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.3464334E-03 (-0.1616549E-03) number of electron 64.0000062 magnetization augmentation part 0.4935945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 1.9497 0.9892 0.9892 free energy = -0.134473157732E+03 energy without entropy= -0.134490754954E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.2514672E-04 (-0.3667612E-04) number of electron 64.0000062 magnetization augmentation part 0.4937621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 2.2803 1.0926 1.0926 0.7056 free energy = -0.134473132585E+03 energy without entropy= -0.134490899723E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2437816E-05 (-0.9447617E-05) number of electron 64.0000062 magnetization augmentation part 0.4937621 magnetization free energy = -0.134473130147E+03 energy without entropy= -0.134490967466E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3198 2 -71.9695 3 -72.1853 4 -93.2220 5 -92.8860 6 -92.9907 7 -92.7872 8 -92.7058 9 -92.6405 10 -80.1101 11 -40.0799 12 -40.0101 13 -40.1321 14 -40.0113 15 -39.9962 16 -40.1059 17 -40.2479 18 -40.1262 19 -44.4177 20 -39.7256 21 -39.7245 22 -39.9728 23 -39.8736 24 -39.8358 25 -39.7311 26 -39.8236 27 -39.7912 28 -42.9089 29 -42.9711 E-fermi : -5.0937 XC(G=0): -1.8756 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4867 2.00000 2 -20.3879 2.00000 3 -20.0837 2.00000 4 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-11.4604 2.00000 11 -11.2308 2.00000 12 -10.6961 2.00000 13 -9.3792 2.00000 14 -9.2895 2.00000 15 -9.0467 2.00000 16 -8.8928 2.00000 17 -8.6696 2.00000 18 -8.4704 2.00000 19 -8.1450 2.00000 20 -8.0454 2.00000 21 -7.7922 2.00000 22 -7.6474 2.00000 23 -7.4074 2.00000 24 -7.3093 2.00000 25 -7.2870 2.00000 26 -7.2027 2.00000 27 -7.1140 2.00000 28 -6.9856 2.00000 29 -6.8068 2.00000 30 -5.7603 2.00003 31 -5.4693 2.02326 32 -5.2523 1.97630 33 -0.5803 -0.00000 34 -0.1992 -0.00000 35 -0.0107 -0.00000 36 0.1036 -0.00000 37 0.2213 -0.00000 38 0.4199 0.00000 39 0.5075 0.00000 40 0.6135 0.00000 41 0.6687 0.00000 42 0.8319 0.00000 43 0.8563 0.00000 44 0.9448 0.00000 45 1.0062 0.00000 46 1.0136 0.00000 47 1.0766 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 13.786 16.551 0.000 -0.000 -0.000 0.001 0.000 -0.000 16.551 19.873 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.137 -0.002 -0.001 -9.854 -0.003 -0.001 -0.000 -0.000 -0.002 -7.088 -0.008 -0.003 -9.778 -0.013 -0.000 -0.000 -0.001 -0.008 -7.136 -0.001 -0.013 -9.854 0.001 0.001 -9.854 -0.003 -0.001 -12.949 -0.005 -0.002 0.000 0.000 -0.003 -9.778 -0.013 -0.005 -12.830 -0.020 -0.000 -0.000 -0.001 -0.013 -9.854 -0.002 -0.020 -12.949 total augmentation occupancy for first ion, spin component: 1 7.518 -3.441 -0.028 -0.005 0.012 0.006 -0.000 -0.005 -3.441 1.652 0.034 0.008 -0.008 -0.005 0.000 0.003 -0.028 0.034 2.360 0.013 0.021 -0.432 -0.008 -0.006 -0.005 0.008 0.013 2.058 0.054 -0.008 -0.243 -0.033 0.012 -0.008 0.021 0.054 2.354 -0.006 -0.033 -0.431 0.006 -0.005 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.000 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.009 -0.005 0.003 -0.006 -0.033 -0.431 0.002 0.009 0.086 ------------------------ 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 2158.21998 -229.20011 -245.98403 228.26987 -67.01990 6.14101 Hartree 2501.13328 480.57835 441.56135 133.14317 -51.34678 0.56340 E(xc) -230.18379 -230.94637 -230.86673 0.20796 -0.01792 0.11032 Local -5299.39032 -905.26028 -849.16351 -358.25056 119.01291 -1.93772 n-local 108.29772 106.65323 104.54048 1.20031 0.54886 0.25040 augment -20.30310 -20.09572 -20.91653 0.08580 0.22353 -0.26097 Kinetic 773.86805 789.81008 792.25451 -4.90681 -1.38110 -5.16436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8888929 -2.9915379 -3.1051750 -0.2502559 0.0196081 -0.2979206 in kB -2.1428327 -2.2189695 -2.3032597 -0.1856270 0.0145443 -0.2209822 external PRESSURE = -2.2216873 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 ----------------------------------------------------------------------------------------------- 0.343E+02 0.211E+02 -.174E+02 -.343E+02 -.195E+02 0.178E+02 0.463E-01 -.145E+01 -.410E+00 -.176E-02 0.259E-02 -.479E-02 -.315E+02 -.784E+01 -.269E+02 0.307E+02 0.830E+01 0.259E+02 0.809E+00 -.460E+00 0.116E+01 0.248E-02 0.534E-02 -.158E-02 0.594E+02 0.349E+02 0.593E+02 -.520E+02 -.355E+02 -.527E+02 -.658E+01 0.246E+00 -.664E+01 -.212E-01 0.191E-01 0.968E-02 0.111E+02 -.915E+02 -.998E+02 -.115E+02 0.927E+02 0.102E+03 0.219E+00 -.131E+01 -.181E+01 -.337E-03 0.493E-02 -.540E-02 0.968E+02 -.643E+01 0.230E+02 -.992E+02 0.672E+01 -.232E+02 0.243E+01 -.256E+00 0.912E-01 -.377E-03 0.167E-02 -.120E-03 -.273E+02 0.135E+03 -.126E+02 0.279E+02 -.137E+03 0.127E+02 -.520E+00 0.193E+01 -.982E-01 -.404E-02 0.651E-02 -.261E-02 -.509E+02 0.221E+01 0.120E+03 0.510E+02 -.241E+01 -.122E+03 -.552E+00 0.814E-01 0.203E+01 0.748E-02 0.668E-02 0.428E-02 -.840E+02 -.594E+02 -.359E+02 0.859E+02 0.599E+02 0.363E+02 -.195E+01 -.405E+00 -.500E+00 -.451E-03 0.522E-03 0.535E-02 0.447E+02 0.479E+02 -.122E+03 -.454E+02 -.486E+02 0.125E+03 0.655E+00 0.708E+00 -.246E+01 0.552E-02 0.301E-03 0.750E-02 -.115E+03 -.932E+02 0.792E+02 0.150E+03 0.872E+02 -.667E+02 -.351E+02 0.600E+01 -.129E+02 -.145E-01 0.106E-01 0.395E-02 0.194E+02 -.458E+02 -.138E+02 -.212E+02 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0.319E+02 0.712E+02 0.384E+02 -.346E+02 -.774E+02 -.411E+02 0.262E+01 0.622E+01 0.275E+01 -.238E-03 0.235E-02 0.123E-02 0.523E+02 -.484E+02 0.219E+01 -.581E+02 0.542E+02 -.119E+01 0.534E+01 -.535E+01 -.927E+00 0.165E-02 0.246E-03 0.279E-03 ----------------------------------------------------------------------------------------------- 0.313E+02 -.415E+01 0.149E+02 -.284E-13 0.355E-13 -.688E-13 -.313E+02 0.410E+01 -.149E+02 -.255E-01 0.711E-01 0.177E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.75860 5.85938 6.28248 0.075948 0.098620 0.001908 11.71561 5.59286 6.56420 -0.006533 0.005588 0.131636 9.42687 5.08536 4.97126 0.854467 -0.402180 -0.067115 4.79415 7.24124 6.51886 -0.159389 -0.056562 0.238456 2.03450 5.98689 5.99302 0.020706 0.035076 -0.059411 4.43256 4.24154 6.34024 0.033050 -0.041169 0.023551 11.13139 5.38687 4.93327 -0.383593 -0.109720 -0.050124 13.26179 6.32489 6.89927 -0.033411 0.067661 -0.104762 10.75036 4.98484 7.89545 -0.039537 0.015379 -0.050134 5.88180 7.47388 5.29385 0.128349 0.054208 -0.299342 3.91055 8.43428 6.68617 0.017692 -0.040576 0.006651 5.67726 7.00956 7.69856 -0.040974 0.005666 -0.053276 1.66764 7.43413 5.96029 0.017644 -0.020053 -0.000357 1.26894 5.30088 7.07190 0.070488 -0.015038 -0.004686 1.66553 5.35596 4.68764 0.002243 0.005791 0.011602 5.36745 3.99180 5.20145 0.001622 -0.007114 0.000857 3.29429 3.27743 6.24666 0.013610 0.004823 0.010989 5.17788 4.02574 7.61839 -0.014815 0.001179 -0.030964 5.53739 7.73334 4.42155 0.054035 -0.037460 0.101652 11.49790 6.61746 4.17491 0.018484 0.043057 -0.030209 11.74043 4.18808 4.27805 -0.027938 0.012478 0.002643 13.93656 6.59895 5.58415 -0.036036 -0.029969 0.088257 14.13523 5.42191 7.69768 -0.070139 -0.044199 0.061055 13.13330 7.61706 7.63990 -0.010703 0.014849 0.004972 9.50001 5.77236 8.11292 0.012396 -0.003934 -0.005327 11.59880 5.11617 9.12086 0.020246 0.004111 0.010272 10.38612 3.54830 7.71341 0.008483 -0.006397 0.002329 9.05906 4.22382 4.58323 -0.070263 -0.005407 -0.013780 8.72454 5.79063 5.08742 -0.456134 0.451292 0.072658 ----------------------------------------------------------------------------------- total drift: 0.005317 0.019872 -0.010495 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4731301474 eV energy without entropy= -134.4909674663 energy(sigma->0) = -134.47907592 d Force =-0.6040304E-02[-0.248E-01, 0.127E-01] d Energy =-0.6037330E-02-0.297E-05 d Force =-0.3140609E+01[-0.320E+01,-0.309E+01] d Ewald =-0.3140406E+01-0.203E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.864E-01 g(Stress)= 0.000E+00 retain information from N= 1 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 0.2551 eigenvalue spectrum of G is 0.2551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 1) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.8170566E-02 (-0.8138978E-01) number of electron 64.0000058 magnetization augmentation part 0.4920762 magnetization free energy = -0.134481303151E+03 energy without entropy= -0.134498646683E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.1939005E-02 (-0.3069204E-02) number of electron 64.0000058 magnetization augmentation part 0.4917157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 0.8882 free energy = -0.134483242156E+03 energy without entropy= -0.134499550973E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4669325E-03 (-0.1153138E-03) number of electron 64.0000058 magnetization augmentation part 0.4919700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 1.1007 1.7482 free energy = -0.134482775224E+03 energy without entropy= -0.134498653810E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) : 0.1281477E-03 (-0.9111294E-04) number of electron 64.0000058 magnetization augmentation part 0.4923142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 1.9704 1.0221 1.0221 free energy = -0.134482647076E+03 energy without entropy= -0.134498377855E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2675187E-04 (-0.2325207E-04) number of electron 64.0000058 magnetization augmentation part 0.4923730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.2247 1.1261 1.1261 0.7288 free energy = -0.134482673828E+03 energy without entropy= -0.134498300127E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.5620975E-05 (-0.2345969E-05) number of electron 64.0000058 magnetization augmentation part 0.4923730 magnetization free energy = -0.134482679449E+03 energy without entropy= -0.134498232619E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3293 2 -71.9493 3 -72.2332 4 -93.2284 5 -92.8899 6 -92.9975 7 -92.7698 8 -92.6947 9 -92.6310 10 -80.0759 11 -40.0957 12 -40.0316 13 -40.1381 14 -40.0085 15 -40.0029 16 -40.1110 17 -40.2538 18 -40.1365 19 -44.4457 20 -39.6922 21 -39.7020 22 -39.9790 23 -39.8526 24 -39.8289 25 -39.7354 26 -39.8089 27 -39.7838 28 -42.9457 29 -42.8137 E-fermi : -5.0866 XC(G=0): -1.8748 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4616 2.00000 2 -20.3931 2.00000 3 -20.0932 2.00000 4 -19.6201 2.00000 5 -13.4947 2.00000 6 -12.9895 2.00000 7 -12.7851 2.00000 8 -12.7048 2.00000 9 -12.1357 2.00000 10 -11.4054 2.00000 11 -11.2429 2.00000 12 -10.6981 2.00000 13 -9.4066 2.00000 14 -9.2890 2.00000 15 -9.0482 2.00000 16 -8.8866 2.00000 17 -8.6662 2.00000 18 -8.4542 2.00000 19 -8.1370 2.00000 20 -8.0514 2.00000 21 -7.7884 2.00000 22 -7.6472 2.00000 23 -7.4112 2.00000 24 -7.3045 2.00000 25 -7.2736 2.00000 26 -7.1966 2.00000 27 -7.1049 2.00000 28 -6.9773 2.00000 29 -6.8051 2.00000 30 -5.7664 2.00002 31 -5.4980 2.01324 32 -5.2494 1.98715 33 -0.5648 -0.00000 34 -0.2913 -0.00000 35 -0.0381 -0.00000 36 0.0403 -0.00000 37 0.1342 -0.00000 38 0.4400 0.00000 39 0.5128 0.00000 40 0.6595 0.00000 41 0.7130 0.00000 42 0.8012 0.00000 43 0.8653 0.00000 44 0.9576 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-------------------------------------------------------------------------------------------------------- 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 13.787 16.553 0.000 -0.000 -0.000 0.001 0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.008 -0.004 -9.779 -0.013 -0.000 -0.000 -0.001 -0.008 -7.137 -0.001 -0.013 -9.855 0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002 0.000 0.000 -0.004 -9.779 -0.013 -0.006 -12.833 -0.021 -0.000 -0.000 -0.001 -0.013 -9.855 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.523 -3.443 -0.024 -0.003 0.014 0.005 -0.001 -0.005 -3.443 1.654 0.032 0.006 -0.009 -0.004 0.000 0.003 -0.024 0.032 2.361 0.013 0.022 -0.433 -0.008 -0.006 -0.003 0.006 0.013 2.059 0.054 -0.008 -0.244 -0.033 0.014 -0.009 0.022 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0.00000 ------------------------------------------------------------------------------------- Total -2.7979865 -3.3564903 -3.1485188 0.2045354 -0.0326327 -0.0802656 in kB -2.0754030 -2.4896725 -2.3354100 0.1517139 -0.0242053 -0.0595369 external PRESSURE = -2.3001618 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 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0.010384 0.043523 9.43726 5.08047 4.97045 -0.128216 0.150705 0.034665 4.79221 7.24055 6.52176 -0.014912 -0.005682 0.051980 2.03475 5.98732 5.99230 0.025862 0.021480 -0.038153 4.43296 4.24104 6.34053 0.019849 -0.017481 0.009810 11.12673 5.38554 4.93266 0.005499 -0.026910 -0.030046 13.26139 6.32571 6.89800 -0.036382 0.030992 -0.048130 10.74988 4.98503 7.89484 -0.010061 0.004030 -0.016779 5.88336 7.47454 5.29021 0.092605 -0.032748 0.043977 3.91077 8.43379 6.68625 0.006361 -0.023828 0.013589 5.67676 7.00963 7.69792 -0.021362 0.002091 -0.027365 1.66785 7.43388 5.96029 0.016083 -0.009575 -0.001818 1.26980 5.30069 7.07184 0.075150 -0.011156 -0.010472 1.66556 5.35603 4.68778 0.004504 0.003152 0.003544 5.36747 3.99171 5.20146 0.002637 -0.007485 0.000247 3.29446 3.27749 6.24679 0.011418 0.005590 0.011150 5.17770 4.02576 7.61802 -0.007191 -0.000394 -0.017920 5.53805 7.73289 4.42278 -0.030080 0.021734 -0.093726 11.49812 6.61798 4.17455 0.001099 0.011521 -0.008249 11.74009 4.18823 4.27808 -0.023060 0.012382 0.003301 13.93612 6.59859 5.58522 -0.021322 -0.022439 0.057387 14.13438 5.42137 7.69842 -0.079019 -0.024316 0.045245 13.13317 7.61724 7.63996 -0.009177 0.017266 0.002310 9.50016 5.77232 8.11285 -0.000860 0.000956 -0.006176 11.59904 5.11622 9.12099 0.006162 0.001474 0.002806 10.38623 3.54822 7.71344 0.005474 -0.005376 0.004355 9.05820 4.22375 4.58306 -0.035593 -0.036413 -0.020055 8.71900 5.79611 5.08830 0.138746 -0.107426 -0.009908 ----------------------------------------------------------------------------------- total drift: -0.005680 0.023367 -0.014465 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4826794490 eV energy without entropy= -134.4982326189 energy(sigma->0) = -134.48786384 d Force = 0.9534680E-02[-0.271E-02, 0.218E-01] d Energy = 0.9549302E-02-0.146E-04 d Force = 0.6060915E+00[ 0.569E+00, 0.643E+00] d Ewald = 0.6059046E+00 0.187E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.671E-02 g(Stress)= 0.000E+00 retain information from N= 2 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 7.2211 eigenvalue spectrum of G is 0.2220 14.2202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 1) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.9961363E-03 (-0.7573055E-02) number of electron 64.0000057 magnetization augmentation part 0.4919903 magnetization free energy = -0.134483669964E+03 energy without entropy= -0.134498977605E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2226722E-03 (-0.2929174E-03) number of electron 64.0000057 magnetization augmentation part 0.4912244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8319 0.8319 free energy = -0.134483892637E+03 energy without entropy= -0.134499155746E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.4012171E-04 (-0.1002622E-04) number of electron 64.0000057 magnetization augmentation part 0.4914436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 1.2780 1.2780 free energy = -0.134483852515E+03 energy without entropy= -0.134499126562E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1282448E-04 (-0.5403911E-05) number of electron 64.0000057 magnetization augmentation part 0.4914596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.0087 1.0439 1.0439 free energy = -0.134483839690E+03 energy without entropy= -0.134499117506E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.2836978E-06 (-0.1591534E-05) number of electron 64.0000057 magnetization augmentation part 0.4914596 magnetization free energy = -0.134483839407E+03 energy without entropy= -0.134499077554E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3297 2 -71.9467 3 -72.2367 4 -93.2243 5 -92.8913 6 -93.0007 7 -92.7749 8 -92.6911 9 -92.6257 10 -80.0627 11 -40.1010 12 -40.0387 13 -40.1438 14 -40.0059 15 -40.0089 16 -40.1141 17 -40.2583 18 -40.1445 19 -44.4003 20 -39.6888 21 -39.7160 22 -39.9906 23 -39.8384 24 -39.8242 25 -39.7327 26 -39.7995 27 -39.7802 28 -42.9248 29 -42.8591 E-fermi : -5.0847 XC(G=0): -1.8740 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4291 2.00000 2 -20.4008 2.00000 3 -20.0938 2.00000 4 -19.6198 2.00000 5 -13.4790 2.00000 6 -12.9910 2.00000 7 -12.7846 2.00000 8 -12.7046 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0.011066 0.021535 0.010319 ----------------------------------------------------------------------------------- total drift: -0.003472 0.016988 -0.011422 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4838394066 eV energy without entropy= -134.4990775537 energy(sigma->0) = -134.48891879 d Force = 0.1155533E-02[ 0.125E-03, 0.219E-02] d Energy = 0.1159958E-02-0.442E-05 d Force = 0.1940778E+00[ 0.191E+00, 0.197E+00] d Ewald = 0.1940791E+00-0.133E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.209E-02 g(Stress)= 0.000E+00 retain information from N= 3 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 29.2891 eigenvalue spectrum of G is 87.4807 0.1933 0.1933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 1) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.6992129E-03 (-0.4982662E-02) number of electron 64.0000055 magnetization augmentation part 0.4920543 magnetization free energy = -0.134484538903E+03 energy without entropy= -0.134499745130E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1010309E-03 (-0.1457411E-03) number of electron 64.0000055 magnetization augmentation part 0.4922064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8446 0.8446 free energy = -0.134484639934E+03 energy without entropy= -0.134499996756E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2064514E-04 (-0.4641341E-05) number of electron 64.0000055 magnetization augmentation part 0.4920967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 1.1236 1.7166 free energy = -0.134484619289E+03 energy without entropy= -0.134500082452E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) : 0.6019907E-05 (-0.3926738E-05) number of 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0.012997 0.005378 0.006951 ----------------------------------------------------------------------------------- total drift: -0.001539 0.020828 -0.010560 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4846132691 eV energy without entropy= -134.5001504842 energy(sigma->0) = -134.48979234 d Force = 0.7583532E-03[ 0.326E-03, 0.119E-02] d Energy = 0.7738625E-03-0.155E-04 d Force =-0.1809354E+00[-0.182E+00,-0.180E+00] d Ewald =-0.1809337E+00-0.173E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.226E-02 g(Stress)= 0.000E+00 retain information from N= 4 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 63.2654 eigenvalue spectrum of G is251.5319 1.1741 0.1777 0.1777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1706787E-02 (-0.1214629E-01) number of electron 64.0000052 magnetization augmentation part 0.4913855 magnetization free energy = -0.134486326076E+03 energy without entropy= -0.134501860535E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.1599267E-03 (-0.2560307E-03) number of electron 64.0000052 magnetization augmentation part 0.4918331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 0.9384 free energy = -0.134486486003E+03 energy without entropy= -0.134501917780E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.2679385E-04 (-0.9360396E-05) number of electron 64.0000052 magnetization augmentation part 0.4919778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 1.0389 2.0423 free energy = -0.134486459209E+03 energy without entropy= -0.134501819162E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) : 0.6812851E-05 (-0.9530800E-05) number of electron 64.0000052 magnetization augmentation part 0.4919778 magnetization free energy = -0.134486452396E+03 energy without entropy= -0.134501784601E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3268 2 -71.9450 3 -72.2319 4 -93.2248 5 -92.8871 6 -92.9970 7 -92.7695 8 -92.6888 9 -92.6279 10 -80.0677 11 -40.1033 12 -40.0446 13 -40.1473 14 -40.0005 15 -40.0100 16 -40.1159 17 -40.2571 18 -40.1457 19 -44.4153 20 -39.6876 21 -39.7111 22 -39.9954 23 -39.8345 24 -39.8254 25 -39.7355 26 -39.8058 27 -39.7831 28 -42.9372 29 -42.8556 E-fermi : -5.0848 XC(G=0): -1.8787 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4424 2.00000 2 -20.4030 2.00000 3 -20.0925 2.00000 4 -19.6222 2.00000 5 -13.4823 2.00000 6 -12.9902 2.00000 7 -12.7859 2.00000 8 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XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2157.20966 -229.04172 -245.07483 230.60302 -66.53361 8.19621 Hartree 2499.13488 481.09964 443.13639 133.60233 -51.14535 1.10227 E(xc) -230.19900 -230.94735 -230.86893 0.20526 -0.01914 0.11195 Local -5296.23883 -906.40927 -851.77644 -360.63008 118.28563 -4.19767 n-local 108.67560 106.84857 104.59651 1.29673 0.60376 0.28904 augment -20.33635 -20.10462 -20.92884 0.07688 0.22158 -0.27189 Kinetic 773.68854 789.76939 792.32295 -5.02520 -1.42806 -5.33422 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5961984 -3.3160682 -3.1239066 0.1289461 -0.0151955 -0.1043065 in kB -1.9257269 -2.4596895 -2.3171539 0.0956456 -0.0112712 -0.0773692 external PRESSURE = -2.2341901 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.273E+01 -.129E-04 0.153E-03 0.232E-03 0.515E+02 -.476E+02 0.224E+01 -.566E+02 0.527E+02 -.134E+01 0.511E+01 -.510E+01 -.892E+00 -.284E-03 0.884E-03 0.502E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.501E+01 0.151E+02 0.171E-12 -.426E-13 0.866E-14 -.308E+02 0.500E+01 -.151E+02 0.236E-01 0.155E-01 0.517E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.76302 5.86176 6.28199 0.030986 0.014793 -0.016130 11.71107 5.59464 6.56601 -0.014920 0.014871 0.017886 9.43593 5.08124 4.97016 -0.029735 -0.026122 -0.013131 4.79480 7.24140 6.52169 -0.011122 -0.012940 0.001517 2.03891 5.98875 5.98934 0.028107 -0.000924 -0.007761 4.43449 4.24077 6.34041 0.005479 0.002374 -0.004381 11.12524 5.38525 4.93199 0.001968 0.003620 -0.020954 13.25660 6.32746 6.89775 -0.033632 -0.000172 0.020067 10.74861 4.98488 7.89528 -0.007690 0.000440 -0.008715 5.88781 7.47323 5.28936 0.019249 0.009056 -0.017146 3.91102 8.43180 6.68819 0.008201 -0.007075 0.005857 5.67562 7.00963 7.69683 0.013808 -0.000309 0.009897 1.66973 7.43375 5.95981 0.014724 0.007337 -0.005867 1.27960 5.29945 7.07018 0.051446 -0.012171 -0.002098 1.66623 5.35627 4.68730 0.009636 0.002569 -0.012484 5.36795 3.99059 5.20139 0.008967 -0.010182 -0.005615 3.29568 3.27816 6.24823 0.004615 0.003049 0.007726 5.17757 4.02549 7.61697 0.009418 -0.002838 0.004269 5.53827 7.73246 4.42150 0.009862 -0.004216 -0.006969 11.49814 6.61854 4.17382 -0.002631 -0.003927 -0.001480 11.73736 4.18848 4.27791 -0.011908 -0.001693 -0.001961 13.93455 6.59625 5.58955 -0.000890 -0.011947 0.009790 14.12305 5.41962 7.70310 -0.071341 -0.009676 0.033557 13.13185 7.61949 7.63974 -0.014128 0.017660 -0.002725 9.49953 5.77253 8.11214 -0.010509 0.000126 0.001468 11.59919 5.11634 9.12075 0.001343 0.002600 0.000131 10.38682 3.54759 7.71390 0.002815 -0.004731 0.004661 9.05493 4.22395 4.58260 -0.013593 0.014938 0.000637 8.72292 5.79588 5.08916 0.001475 0.015487 0.009955 ----------------------------------------------------------------------------------- total drift: -0.021377 0.012052 -0.018865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4864523963 eV energy without entropy= -134.5017846010 energy(sigma->0) = -134.49156313 d Force = 0.1795332E-02[ 0.139E-02, 0.220E-02] d Energy = 0.1839127E-02-0.438E-04 d Force =-0.6763280E+00[-0.677E+00,-0.675E+00] d Ewald =-0.6763291E+00 0.108E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.992E-03 g(Stress)= 0.000E+00 retain information from N= 5 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 55.5800 eigenvalue spectrum of G is267.0050 9.3792 0.6053 0.6053 0.3052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9642773E-03 (-0.5975385E-02) number of electron 64.0000051 magnetization augmentation part 0.4915760 magnetization free energy = -0.134487423486E+03 energy without entropy= -0.134502872382E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8867470E-04 (-0.1222408E-03) number of electron 64.0000051 magnetization augmentation part 0.4919536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9536 0.9536 free energy = -0.134487512161E+03 energy without entropy= -0.134502972576E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) : 0.1253490E-04 (-0.3274977E-05) number of electron 64.0000051 magnetization augmentation part 0.4920029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 1.0273 2.0758 free energy = -0.134487499626E+03 energy without entropy= -0.134502947776E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.2073813E-05 (-0.3856957E-05) number of electron 64.0000051 magnetization augmentation part 0.4920029 magnetization free energy = -0.134487497552E+03 energy without entropy= -0.134502937546E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3272 2 -71.9457 3 -72.2305 4 -93.2242 5 -92.8890 6 -92.9989 7 -92.7723 8 -92.6865 9 -92.6272 10 -80.0698 11 -40.1041 12 -40.0402 13 -40.1464 14 -40.0010 15 -40.0103 16 -40.1163 17 -40.2588 18 -40.1445 19 -44.4144 20 -39.6931 21 -39.7146 22 -39.9903 23 -39.8338 24 -39.8238 25 -39.7346 26 -39.8037 27 -39.7837 28 -42.9386 29 -42.8539 E-fermi : -5.0861 XC(G=0): -1.8778 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4418 2.00000 2 -20.4020 2.00000 3 -20.0982 2.00000 4 -19.6238 2.00000 5 -13.4814 2.00000 6 -12.9906 2.00000 7 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5.08969 -0.002443 0.011253 0.008218 ----------------------------------------------------------------------------------- total drift: -0.016546 0.008896 -0.010596 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4874975525 eV energy without entropy= -134.5029375458 energy(sigma->0) = -134.49264422 d Force = 0.1015018E-02[ 0.907E-03, 0.112E-02] d Energy = 0.1045156E-02-0.301E-04 d Force =-0.1075090E+00[-0.108E+00,-0.107E+00] d Ewald =-0.1075094E+00 0.332E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.721E-03 g(Stress)= 0.000E+00 retain information from N= 6 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 148.2581 eigenvalue spectrum of G is873.3095 13.8847 0.7592 0.7592 0.4179 0.4179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1903408E-02 (-0.3743597E-01) number of electron 64.0000045 magnetization augmentation part 0.4914208 magnetization free energy = -0.134489403034E+03 energy without entropy= -0.134504857487E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.4879240E-03 (-0.6663864E-03) number of electron 64.0000045 magnetization augmentation part 0.4918816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 0.9781 free energy = -0.134489890958E+03 energy without entropy= -0.134505291354E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.7193958E-04 (-0.1679052E-04) number of electron 64.0000045 magnetization augmentation part 0.4919814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6011 1.0200 2.1821 free energy = -0.134489819018E+03 energy without entropy= -0.134505219943E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.2181269E-04 (-0.1732854E-04) number of electron 64.0000045 magnetization augmentation part 0.4917066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.2383 0.9845 0.9845 free energy = -0.134489797206E+03 energy without entropy= -0.134505243054E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2719414E-05 (-0.3650112E-05) number of electron 64.0000045 magnetization augmentation part 0.4917066 magnetization free energy = -0.134489799925E+03 energy without entropy= -0.134505255374E+03 -------------------------------------------------------------------------------------------------------- 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 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spin component: 1 7.534 -3.451 -0.022 0.001 0.010 0.005 -0.002 -0.004 -3.451 1.658 0.030 0.004 -0.005 -0.004 0.001 0.003 -0.022 0.030 2.363 0.013 0.023 -0.434 -0.008 -0.006 0.001 0.004 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.010 -0.005 0.023 0.054 2.355 -0.006 -0.034 -0.431 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.002 0.001 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.004 0.003 -0.006 -0.034 -0.431 0.002 0.010 0.086 ------------------------ 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 2154.14998 -227.33523 -243.62830 230.80699 -66.17299 9.11019 Hartree 2497.32034 481.95089 444.23429 133.52018 -50.99659 1.57516 E(xc) -230.20110 -230.94514 -230.86372 0.20743 -0.01785 0.11300 Local -5291.43107 -908.90284 -854.32561 -360.70270 117.86046 -5.53524 n-local 108.60208 106.93056 104.60549 1.29540 0.59223 0.30016 augment -20.33189 -20.11003 -20.92992 0.07637 0.21836 -0.27440 Kinetic 773.90507 789.64912 792.23247 -5.06035 -1.48966 -5.38733 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5172869 -3.2933778 -3.2060141 0.1433253 -0.0060388 -0.0984492 in kB -1.8671944 -2.4428589 -2.3780570 0.1063113 -0.0044793 -0.0730245 external PRESSURE = -2.2293701 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 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----------------------------------------------------------------------------------- 3.76803 5.86219 6.27838 0.024720 0.016361 -0.017238 11.70515 5.59752 6.56557 -0.003087 0.021078 0.010062 9.43382 5.08046 4.96899 -0.012913 0.019353 -0.001085 4.79804 7.24136 6.52127 0.011377 -0.004343 -0.013007 2.04432 5.98974 5.98659 0.002705 -0.008283 -0.012311 4.43676 4.24108 6.33976 0.015869 -0.014803 -0.004821 11.12333 5.38528 4.93063 -0.012038 -0.001735 -0.008789 13.25064 6.32910 6.90100 -0.030743 -0.003982 -0.003031 10.74630 4.98444 7.89524 -0.009452 0.006530 0.005125 5.89146 7.47359 5.28810 0.006887 0.011708 -0.012321 3.91244 8.43011 6.68977 0.012036 -0.004071 0.001019 5.67736 7.00969 7.69758 0.016949 -0.000646 0.005245 1.67323 7.43453 5.95857 0.016769 0.001515 -0.005078 1.29185 5.29673 7.06943 0.028436 -0.008518 0.000221 1.66851 5.35694 4.68506 0.014634 0.007522 -0.006991 5.36956 3.98837 5.20045 0.007199 -0.011600 -0.001477 3.29675 3.27910 6.25002 0.008138 0.008460 0.004564 5.17905 4.02503 7.61704 0.008845 0.002059 -0.001485 5.54028 7.73145 4.41996 0.018728 -0.010858 0.013382 11.49771 6.61846 4.17295 -0.005090 -0.005844 -0.004907 11.73466 4.18792 4.27732 -0.005516 -0.003050 -0.001031 13.93346 6.59310 5.59342 -0.003953 -0.013791 0.022658 14.10685 5.41713 7.71103 -0.044243 -0.009267 0.038715 13.12873 7.62338 7.63912 -0.018142 0.018163 -0.000059 9.49739 5.77242 8.11220 -0.013512 -0.007566 0.006684 11.59902 5.11682 9.12023 -0.009112 0.002652 -0.011302 10.38746 3.54657 7.71478 -0.001735 -0.007818 0.002359 9.05024 4.22482 4.58152 -0.021404 0.004071 -0.009623 8.72412 5.79829 5.09109 -0.002349 -0.003295 0.004521 ----------------------------------------------------------------------------------- total drift: -0.014272 0.015168 -0.007281 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4897999250 eV energy without entropy= -134.5052553742 energy(sigma->0) = -134.49495174 d Force = 0.2279784E-02[ 0.203E-02, 0.253E-02] d Energy = 0.2302373E-02-0.226E-04 d Force = 0.1417039E-01[ 0.141E-01, 0.142E-01] d Ewald = 0.1416494E-01 0.545E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.689E-03 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 130.4736 eigenvalue spectrum of G is895.7512 13.4377 1.1055 1.1055 0.5580 0.5580 0.7993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1205943E-02 (-0.1738077E-01) number of electron 64.0000041 magnetization augmentation part 0.4917653 magnetization free energy = -0.134491003149E+03 energy without entropy= -0.134506448651E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2386963E-03 (-0.3132351E-03) number of electron 64.0000041 magnetization augmentation part 0.4922687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 0.9517 free energy = -0.134491241845E+03 energy without entropy= -0.134506637236E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.3254151E-04 (-0.6944530E-05) number of electron 64.0000041 magnetization augmentation part 0.4921905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6169 1.0099 2.2239 free energy = -0.134491209304E+03 energy without entropy= -0.134506596102E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.5788111E-05 (-0.1025269E-04) number of electron 64.0000041 magnetization augmentation part 0.4919247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.1147 1.0240 1.0240 free energy = -0.134491203516E+03 energy without entropy= -0.134506613426E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) : 0.5816491E-07 (-0.1809173E-05) number of electron 64.0000041 magnetization augmentation part 0.4919247 magnetization free energy = -0.134491203458E+03 energy without entropy= -0.134506616357E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3271 2 -71.9427 3 -72.2276 4 -93.2255 5 -92.8916 6 -92.9976 7 -92.7684 8 -92.6873 9 -92.6279 10 -80.0705 11 -40.1030 12 -40.0473 13 -40.1525 14 -39.9984 15 -40.0135 16 -40.1159 17 -40.2537 18 -40.1455 19 -44.4194 20 -39.6875 21 -39.7129 22 -39.9901 23 -39.8312 24 -39.8274 25 -39.7362 26 -39.8031 27 -39.7877 28 -42.9375 29 -42.8515 E-fermi : -5.0846 XC(G=0): -1.8748 alpha+bet : -1.0645 k-point 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7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.787 16.553 -0.000 -0.000 -0.000 0.001 0.000 -0.000 16.553 19.874 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014 -0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855 0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002 0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021 -0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950 total augmentation occupancy for first ion, spin component: 1 7.533 -3.450 -0.022 0.002 0.010 0.005 -0.002 -0.004 -3.450 1.658 0.030 0.003 -0.005 -0.004 0.001 0.003 -0.022 0.030 2.363 0.013 0.023 -0.434 -0.008 -0.006 0.002 0.003 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.010 -0.005 0.023 0.054 2.355 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.002 0.001 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.004 0.003 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2152.82915 -226.77611 -242.80116 230.99027 -66.06525 9.49617 Hartree 2496.46516 482.36662 444.74683 133.47990 -50.96998 1.78791 E(xc) -230.20541 -230.94599 -230.86523 0.20728 -0.01741 0.11370 Local -5289.26631 -909.88768 -855.60753 -360.82430 117.75554 -6.10922 n-local 108.55715 106.92747 104.60850 1.32287 0.59279 0.29882 augment -20.32791 -20.10788 -20.93079 0.07437 0.21643 -0.27508 Kinetic 774.00824 789.63888 792.19240 -5.08945 -1.52683 -5.39882 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4706388 -3.3154048 -3.1876902 0.1609413 -0.0147193 -0.0865109 in kB -1.8325933 -2.4591974 -2.3644653 0.1193780 -0.0109180 -0.0641694 external PRESSURE = -2.2187520 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 ----------------------------------------------------------------------------------------------- 0.346E+02 0.214E+02 -.165E+02 -.345E+02 -.200E+02 0.168E+02 -.171E-01 -.143E+01 -.330E+00 0.528E-02 0.133E-02 -.396E-02 -.314E+02 -.900E+01 -.265E+02 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5.11709 9.11965 -0.009328 0.003845 -0.009046 10.38764 3.54594 7.71519 -0.002070 -0.003238 0.001560 9.04781 4.22541 4.58083 -0.016733 0.014636 -0.006453 8.72438 5.79919 5.09199 -0.015037 0.003936 0.004885 ----------------------------------------------------------------------------------- total drift: -0.016381 0.007690 -0.002272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4912034576 eV energy without entropy= -134.5066163574 energy(sigma->0) = -134.49634109 d Force = 0.1381493E-02[ 0.124E-02, 0.152E-02] d Energy = 0.1403533E-02-0.220E-04 d Force =-0.6541030E-01[-0.657E-01,-0.652E-01] d Ewald =-0.6541197E-01 0.168E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.574E-03 g(Stress)= 0.000E+00 retain information from N= 7 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 2.9548 eigenvalue spectrum of G is 12.9350 2.3892 2.0174 2.0174 0.4981 0.4981 0.3283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 1) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1733677E-03 (-0.9332550E-03) number of electron 64.0000041 magnetization augmentation part 0.4917091 magnetization free energy = -0.134491376883E+03 energy without entropy= -0.134506789586E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2728858E-04 (-0.3610539E-04) number of electron 64.0000041 magnetization augmentation part 0.4917775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 0.8614 free energy = -0.134491404172E+03 energy without entropy= -0.134506813795E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2310460E-05 (-0.9488734E-06) number of electron 64.0000041 magnetization augmentation part 0.4917775 magnetization free energy = -0.134491401862E+03 energy without entropy= -0.134506807002E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3258 2 -71.9441 3 -72.2288 4 -93.2236 5 -92.8908 6 -92.9979 7 -92.7690 8 -92.6867 9 -92.6278 10 -80.0753 11 -40.1021 12 -40.0434 13 -40.1504 14 -39.9975 15 -40.0140 16 -40.1173 17 -40.2563 18 -40.1464 19 -44.4027 20 -39.6882 21 -39.7124 22 -39.9913 23 -39.8290 24 -39.8252 25 -39.7372 26 -39.8038 27 -39.7860 28 -42.9421 29 -42.8486 E-fermi : -5.0853 XC(G=0): -1.8755 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4416 2.00000 2 -20.4016 2.00000 3 -20.0978 2.00000 4 -19.6232 2.00000 5 -13.4806 2.00000 6 -12.9882 2.00000 7 -12.7876 2.00000 8 -12.7016 2.00000 9 -12.1329 2.00000 10 -11.4185 2.00000 11 -11.2470 2.00000 12 -10.7040 2.00000 13 -9.4042 2.00000 14 -9.2803 2.00000 15 -9.0520 2.00000 16 -8.8877 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-0.014 -9.854 0.001 0.001 -9.855 -0.004 -0.001 -12.951 -0.006 -0.002 0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021 -0.000 -0.000 -0.001 -0.014 -9.854 -0.002 -0.021 -12.950 total augmentation occupancy for first ion, spin component: 1 7.532 -3.449 -0.021 0.001 0.012 0.004 -0.002 -0.004 -3.449 1.657 0.030 0.004 -0.007 -0.004 0.001 0.003 -0.021 0.030 2.363 0.013 0.024 -0.433 -0.008 -0.006 0.001 0.004 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.012 -0.007 0.024 0.054 2.355 -0.006 -0.034 -0.430 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.002 0.001 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.004 0.003 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2153.11498 -226.84220 -242.93206 231.18082 -65.96318 9.38615 Hartree 2496.55031 482.43726 444.71971 133.49552 -50.89418 1.82866 E(xc) -230.20567 -230.94482 -230.86523 0.20656 -0.01702 0.11470 Local -5289.61042 -909.90281 -855.48102 -360.99802 117.60228 -6.06817 n-local 108.59491 106.91415 104.63441 1.33886 0.58387 0.28414 augment -20.32993 -20.10634 -20.93003 0.07265 0.21575 -0.27355 Kinetic 773.99414 789.67744 792.20644 -5.10463 -1.53197 -5.39525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4223838 -3.2980292 -3.1784926 0.1917461 -0.0044436 -0.1233179 in kB -1.7968002 -2.4463091 -2.3576429 0.1422275 -0.0032960 -0.0914709 external PRESSURE = -2.2002507 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 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----------------------------------------------------------------------------------------------- 0.307E+02 -.509E+01 0.150E+02 0.995E-13 -.213E-13 0.262E-13 -.307E+02 0.510E+01 -.150E+02 -.212E-01 -.689E-02 -.642E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.77088 5.86277 6.27612 0.020198 -0.005586 -0.019381 11.70236 5.59951 6.56561 -0.024031 0.008760 -0.003859 9.43263 5.08062 4.96826 -0.017869 0.025813 0.001165 4.80031 7.24146 6.52032 0.003871 -0.004954 0.012683 2.04679 5.98973 5.98500 0.014759 -0.001342 -0.003813 4.43842 4.24044 6.33931 0.010180 0.005294 -0.002609 11.12193 5.38527 4.93004 -0.005265 -0.001714 0.000082 13.24709 6.32963 6.90215 -0.009608 0.004364 0.020314 10.74488 4.98464 7.89538 -0.013334 -0.002039 -0.005298 5.89352 7.47407 5.28810 0.012885 0.022061 -0.040202 3.91373 8.42927 6.69037 0.013714 -0.001531 -0.001817 5.67888 7.00969 7.69788 0.013563 0.000414 -0.003499 1.67548 7.43474 5.95783 0.015983 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4914018615 eV energy without entropy= -134.5068070020 energy(sigma->0) = -134.49653691 d Force = 0.1993098E-03[ 0.130E-03, 0.268E-03] d Energy = 0.1984039E-03 0.906E-06 d Force =-0.8885040E-01[-0.891E-01,-0.886E-01] d Ewald =-0.8885052E-01 0.121E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.707E-03 g(Stress)= 0.000E+00 retain information from N= 8 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.2922 eigenvalue spectrum of G is 16.0686 2.8661 2.8661 2.5941 0.5310 0.1901 0.6110 0.6110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1067472E-02 (-0.1872063E-01) number of electron 64.0000036 magnetization augmentation part 0.4917248 magnetization free energy = -0.134492471644E+03 energy without entropy= -0.134507903132E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.2687281E-03 (-0.3492836E-03) number of electron 64.0000036 magnetization augmentation part 0.4920802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 free energy = -0.134492740372E+03 energy without entropy= -0.134508133008E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.3500960E-04 (-0.7118673E-05) number of electron 64.0000036 magnetization augmentation part 0.4920870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6232 1.0165 2.2299 free energy = -0.134492705362E+03 energy without entropy= -0.134508097528E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1155557E-04 (-0.9784289E-05) number of electron 64.0000036 magnetization augmentation part 0.4918836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 2.1914 1.0336 0.9604 free energy = -0.134492693807E+03 energy without entropy= -0.134508122000E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 5) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.1617183E-05 (-0.2229377E-05) number of electron 64.0000036 magnetization augmentation part 0.4918836 magnetization free energy = -0.134492695424E+03 energy without entropy= -0.134508128412E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3272 2 -71.9428 3 -72.2269 4 -93.2248 5 -92.8927 6 -92.9983 7 -92.7683 8 -92.6882 9 -92.6267 10 -80.0701 11 -40.1037 12 -40.0451 13 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0.00000 44 0.9451 0.00000 45 1.0090 0.00000 46 1.0201 0.00000 47 1.0787 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.874 0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014 -0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855 0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002 -0.000 0.000 -0.004 -9.779 -0.014 -0.006 -12.832 -0.021 -0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.950 total augmentation occupancy for first ion, spin component: 1 7.534 -3.451 -0.021 0.004 0.009 0.004 -0.003 -0.004 -3.451 1.658 0.030 0.001 -0.005 -0.004 0.002 0.002 -0.021 0.030 2.363 0.013 0.024 -0.434 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792.13675 -5.12271 -1.57842 -5.41393 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4433756 -3.3249631 -3.2100413 0.1806668 -0.0099938 -0.1064696 in kB -1.8123708 -2.4662873 -2.3810442 0.1340094 -0.0074129 -0.0789737 external PRESSURE = -2.2199008 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 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0.011035 -0.003084 9.43133 5.08111 4.96769 -0.011693 0.008345 -0.004360 4.80199 7.24140 6.52025 0.014754 -0.002421 -0.002304 2.04917 5.98983 5.98389 0.006893 -0.003846 -0.002920 4.43978 4.24038 6.33897 0.016563 -0.004533 -0.004468 11.12084 5.38521 4.92966 -0.013460 0.000242 -0.001216 13.24459 6.33028 6.90388 -0.015164 -0.001457 0.007679 10.74349 4.98461 7.89514 -0.014644 -0.000744 0.002257 5.89541 7.47490 5.28749 0.014776 0.011383 -0.000972 3.91502 8.42866 6.69072 0.012445 0.000909 -0.001611 5.68038 7.00974 7.69804 0.013264 -0.000256 -0.004975 1.67752 7.43486 5.95715 0.015871 -0.005102 -0.003244 1.30246 5.29399 7.06902 0.012261 -0.004089 -0.002827 1.67174 5.35816 4.68246 0.013688 0.005617 -0.007662 5.37167 3.98534 5.19955 0.009026 -0.014581 -0.000685 3.29824 3.28060 6.25159 0.004024 0.003685 0.001987 5.18120 4.02507 7.61686 0.010596 0.004081 -0.002291 5.54340 7.72991 4.41911 0.016165 -0.007192 0.002314 11.49677 6.61770 4.17165 -0.005061 -0.005781 -0.007084 11.73227 4.18724 4.27699 -0.005894 -0.000367 0.004537 13.93247 6.58941 5.59845 0.001839 -0.012916 0.017414 14.09142 5.41496 7.72059 -0.030070 0.001693 0.032392 13.12445 7.62752 7.63839 -0.018308 0.008317 -0.004020 9.49413 5.77132 8.11320 -0.017132 -0.010163 0.008778 11.59779 5.11756 9.11872 -0.009534 0.004979 -0.007246 10.38765 3.54542 7.71557 -0.002559 0.000206 0.000077 9.04498 4.22671 4.57989 -0.015124 0.010713 -0.008731 8.72362 5.80004 5.09294 -0.013280 0.002899 0.004593 ----------------------------------------------------------------------------------- total drift: -0.014786 0.005552 -0.003259 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4926954237 eV energy without entropy= -134.5081284122 energy(sigma->0) = -134.49783975 d Force = 0.1282436E-02[ 0.117E-02, 0.139E-02] d Energy = 0.1293562E-02-0.111E-04 d Force =-0.5489492E-02[-0.549E-02,-0.549E-02] d Ewald =-0.5490923E-02 0.143E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.421E-03 g(Stress)= 0.000E+00 retain information from N= 9 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.2015 eigenvalue spectrum of G is 14.4095 14.4095 12.7648 1.9693 1.0169 1.0169 0.4179 0.4179 0.3912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1037332E-02 (-0.2220194E-01) number of electron 64.0000031 magnetization augmentation part 0.4917343 magnetization free energy = -0.134493731138E+03 energy without entropy= -0.134509115305E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 2) --------------------------------------- eigenvalue-minimisations : 419 total energy-change (2. order) :-0.3461005E-03 (-0.4424443E-03) number of electron 64.0000031 magnetization augmentation part 0.4920348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9276 0.9276 free energy = -0.134494077239E+03 energy without entropy= -0.134509386484E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3486120E-04 (-0.8452472E-05) number of electron 64.0000031 magnetization augmentation part 0.4920633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6246 1.0176 2.2316 free energy = -0.134494042378E+03 energy without entropy= -0.134509354883E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 4) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1068077E-04 (-0.1321392E-04) number of electron 64.0000031 magnetization augmentation part 0.4917914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.2363 0.9657 0.8421 free energy = -0.134494031697E+03 energy without entropy= -0.134509393804E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 12( 5) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.1089668E-05 (-0.3095650E-05) number of electron 64.0000031 magnetization augmentation part 0.4917914 magnetization free energy = -0.134494032787E+03 energy without entropy= -0.134509389025E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3275 2 -71.9421 3 -72.2277 4 -93.2239 5 -92.8946 6 -92.9987 7 -92.7678 8 -92.6870 9 -92.6279 10 -80.0673 11 -40.1012 12 -40.0463 13 -40.1532 14 -40.0012 15 -40.0136 16 -40.1191 17 -40.2543 18 -40.1482 19 -44.4092 20 -39.6842 21 -39.7128 22 -39.9903 23 -39.8303 24 -39.8249 25 -39.7384 26 -39.8029 27 -39.7901 28 -42.9401 29 -42.8501 E-fermi : -5.0847 XC(G=0): -1.8697 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4381 2.00000 2 -20.4010 2.00000 3 -20.0999 2.00000 4 -19.6219 2.00000 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2151.00742 -225.99052 -241.73739 231.03019 -65.49575 10.29731 Hartree 2495.02404 483.12474 445.43391 133.19178 -50.76172 2.33252 E(xc) -230.20732 -230.94460 -230.86289 0.20848 -0.01529 0.11502 Local -5285.98873 -911.51077 -857.31644 -360.48864 117.11932 -7.43693 n-local 108.53155 106.92935 104.64602 1.33864 0.58397 0.29361 augment -20.32907 -20.10643 -20.93528 0.07048 0.20984 -0.27539 Kinetic 774.03153 789.70037 792.07712 -5.15776 -1.64418 -5.42547 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4612792 -3.3285611 -3.2256675 0.1931748 -0.0037998 -0.0993241 in kB -1.8256508 -2.4689561 -2.3926349 0.1432872 -0.0028185 -0.0736735 external PRESSURE = -2.2290806 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 ----------------------------------------------------------------------------------------------- 0.347E+02 0.214E+02 -.159E+02 -.346E+02 -.200E+02 0.161E+02 -.426E-01 -.143E+01 -.212E+00 0.101E-01 -.156E-02 -.712E-02 -.314E+02 -.954E+01 -.263E+02 0.304E+02 0.103E+02 0.251E+02 0.993E+00 -.739E+00 0.122E+01 -.569E-02 0.567E-02 0.114E-02 0.608E+02 0.355E+02 0.601E+02 -.540E+02 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0.004923 -0.011197 8.72235 5.80087 5.09384 -0.012860 0.003772 0.004240 ----------------------------------------------------------------------------------- total drift: -0.016483 0.007450 -0.006471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4940327866 eV energy without entropy= -134.5093890250 energy(sigma->0) = -134.49915153 d Force = 0.1316867E-02[ 0.125E-02, 0.138E-02] d Energy = 0.1337363E-02-0.205E-04 d Force = 0.6671112E-01[ 0.668E-01, 0.666E-01] d Ewald = 0.6671002E-01 0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.413E-03 g(Stress)= 0.000E+00 retain information from N= 10 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.0691 eigenvalue spectrum of G is 20.0378 20.0378 12.7944 2.0397 1.7453 1.7453 0.4546 0.4546 0.3434 1.0378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1162233E-02 (-0.4134603E-01) number of electron 64.0000026 magnetization augmentation part 0.4915603 magnetization free energy = -0.134495193930E+03 energy without entropy= -0.134510552780E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 2) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.6652296E-03 (-0.8426952E-03) number of electron 64.0000027 magnetization augmentation part 0.4921180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 0.9123 free energy = -0.134495859159E+03 energy without entropy= -0.134511135866E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 3) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.6747572E-04 (-0.1555702E-04) number of electron 64.0000027 magnetization augmentation part 0.4921476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6241 1.0148 2.2333 free energy = -0.134495791684E+03 energy without entropy= -0.134511077149E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 4) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1895060E-04 (-0.2816226E-04) number of electron 64.0000027 magnetization augmentation part 0.4916968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 2.2180 0.9709 0.7710 free energy = -0.134495772733E+03 energy without entropy= -0.134511142152E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 13( 5) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.1147212E-05 (-0.6577567E-05) number of electron 64.0000027 magnetization augmentation part 0.4916968 magnetization free energy = -0.134495773880E+03 energy without entropy= -0.134511140996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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-0.021 -12.950 total augmentation occupancy for first ion, spin component: 1 7.532 -3.449 -0.021 0.009 0.008 0.004 -0.004 -0.003 -3.449 1.657 0.030 -0.004 -0.003 -0.004 0.003 0.002 -0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.009 -0.004 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.008 -0.003 0.024 0.054 2.354 -0.006 -0.034 -0.430 0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2149.89602 -225.69949 -240.99787 230.86191 -65.20301 10.66977 Hartree 2494.11169 483.55414 445.79290 132.89088 -50.67177 2.65825 E(xc) -230.20710 -230.94333 -230.86153 0.20918 -0.01366 0.11629 Local -5283.96611 -912.31132 -858.34287 -359.97041 116.82532 -8.12404 n-local 108.51211 106.92037 104.66070 1.34696 0.58089 0.27483 augment -20.33019 -20.10384 -20.93965 0.06782 0.20514 -0.27425 Kinetic 774.00241 789.76560 791.99222 -5.20655 -1.73466 -5.42298 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5118705 -3.3485763 -3.2268030 0.1997876 -0.0117464 -0.1021252 in kB -1.8631768 -2.4838023 -2.3934772 0.1481922 -0.0087128 -0.0757512 external PRESSURE = -2.2468188 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 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0.113E-01 -.332E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.77967 5.86239 6.26870 0.013785 0.000080 -0.004787 11.69302 5.60440 6.56492 -0.010115 0.005441 -0.003147 9.42715 5.08294 4.96601 -0.014462 0.008222 -0.002566 4.80719 7.24133 6.51920 0.011757 0.000962 -0.005715 2.05453 5.98904 5.98178 0.019679 -0.002817 -0.005522 4.44422 4.23927 6.33768 0.013242 0.002475 -0.001840 11.11699 5.38555 4.92888 -0.010054 0.001319 0.001986 13.23857 6.33111 6.90761 -0.021392 -0.004838 0.014086 10.73914 4.98477 7.89472 -0.015370 -0.000773 0.001994 5.90133 7.47794 5.28767 0.017703 0.006534 0.000032 3.91937 8.42791 6.69089 0.011832 -0.001333 -0.001205 5.68512 7.00963 7.69726 0.012430 -0.002594 -0.003225 1.68334 7.43401 5.95576 0.012168 -0.002772 0.000842 1.31078 5.29156 7.06817 0.004477 -0.001832 -0.005532 1.67653 5.35997 4.67935 0.010622 0.000708 -0.004569 5.37518 3.98025 5.19865 0.011180 -0.015788 -0.002018 3.30019 3.28226 6.25289 0.005928 0.000407 0.001411 5.18494 4.02597 7.61636 0.011166 0.003335 -0.003502 5.54843 7.72775 4.41821 0.014746 -0.004048 -0.004051 11.49509 6.61601 4.16928 -0.003932 0.000019 -0.009128 11.72942 4.18683 4.27799 -0.011659 0.000053 0.007981 13.93261 6.58447 5.60494 0.007984 -0.012816 0.010926 14.07630 5.41445 7.73295 -0.021128 0.009987 0.024631 13.11803 7.63139 7.63697 -0.016402 0.005386 -0.003928 9.48832 5.76846 8.11568 -0.017127 -0.010952 0.006006 11.59505 5.11914 9.11661 -0.008963 0.005709 -0.000175 10.38710 3.54472 7.71591 -0.005175 -0.002077 -0.002796 9.03876 4.23007 4.57698 -0.012330 0.007989 -0.009795 8.72016 5.80203 5.09504 -0.010592 0.004014 0.003605 ----------------------------------------------------------------------------------- total drift: -0.009636 0.003720 -0.011735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4957738803 eV energy without entropy= -134.5111409958 energy(sigma->0) = -134.50089625 d Force = 0.1709300E-02[ 0.164E-02, 0.178E-02] d Energy = 0.1741094E-02-0.318E-04 d Force = 0.8084956E-01[ 0.808E-01, 0.809E-01] d Ewald = 0.8084777E-01 0.179E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.359E-03 g(Stress)= 0.000E+00 retain information from N= 11 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 7.7260 eigenvalue spectrum of G is 31.0827 31.0827 7.6115 3.6613 3.9059 3.9059 1.1152 1.1152 0.3255 0.5903 0.5903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.7743377E-03 (-0.1406103E-01) number of electron 64.0000024 magnetization augmentation part 0.4915977 magnetization free energy = -0.134496547071E+03 energy without entropy= -0.134511892754E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 2) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2446344E-03 (-0.3047117E-03) number of electron 64.0000024 magnetization augmentation part 0.4920141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 0.9034 free energy = -0.134496791705E+03 energy without entropy= -0.134512090717E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 3) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.1856615E-04 (-0.5546816E-05) number of electron 64.0000024 magnetization augmentation part 0.4920396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6201 1.0207 2.2195 free energy = -0.134496773139E+03 energy without entropy= -0.134512079770E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 14( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3095892E-05 (-0.9948638E-05) number of electron 64.0000024 magnetization augmentation part 0.4920396 magnetization free energy = -0.134496770043E+03 energy without entropy= -0.134512126688E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3295 2 -71.9420 3 -72.2271 4 -93.2249 5 -92.8965 6 -93.0010 7 -92.7678 8 -92.6890 9 -92.6268 10 -80.0641 11 -40.1018 12 -40.0461 13 -40.1518 14 -40.0017 15 -40.0159 16 -40.1217 17 -40.2572 18 -40.1503 19 -44.4115 20 -39.6827 21 -39.7129 22 -39.9929 23 -39.8287 24 -39.8245 25 -39.7387 26 -39.8020 27 -39.7887 28 -42.9385 29 -42.8483 E-fermi : -5.0848 XC(G=0): -1.8669 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4383 2.00000 2 -20.3999 2.00000 3 -20.1007 2.00000 4 -19.6225 2.00000 5 -13.4786 2.00000 6 -12.9872 2.00000 7 -12.7930 2.00000 8 -12.6958 2.00000 9 -12.1342 2.00000 10 -11.4170 2.00000 11 -11.2462 2.00000 12 -10.7038 2.00000 13 -9.4047 2.00000 14 -9.2756 2.00000 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-0.001 -0.009 -7.137 -0.001 -0.014 -9.855 0.001 0.001 -9.856 -0.004 -0.001 -12.952 -0.006 -0.002 -0.000 -0.000 -0.004 -9.779 -0.014 -0.006 -12.833 -0.021 -0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.532 -3.449 -0.021 0.009 0.009 0.005 -0.004 -0.004 -3.449 1.657 0.030 -0.003 -0.005 -0.004 0.003 0.002 -0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.009 -0.003 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.009 -0.005 0.024 0.054 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.004 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2149.37273 -225.53775 -240.65227 230.72081 -64.95315 11.01067 Hartree 2493.63072 483.79485 446.00671 132.69522 -50.61246 2.85805 E(xc) -230.20754 -230.94272 -230.86029 0.20993 -0.01318 0.11628 Local -5282.94748 -912.74543 -858.86818 -359.60747 116.57610 -8.64549 n-local 108.51226 106.90823 104.66202 1.34276 0.58660 0.27739 augment -20.33028 -20.10077 -20.93963 0.06698 0.20176 -0.27473 Kinetic 773.98594 789.81278 791.95490 -5.22983 -1.79338 -5.42963 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5143641 -3.3415182 -3.2274462 0.1983945 -0.0077166 -0.0874507 in kB -1.8650265 -2.4785670 -2.3939542 0.1471589 -0.0057238 -0.0648665 external PRESSURE = -2.2458492 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 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----------------------------------------------------------------------------------------------- 0.307E+02 -.454E+01 0.148E+02 0.000E+00 0.000E+00 -.671E-13 -.308E+02 0.453E+01 -.148E+02 0.318E-01 0.857E-02 0.142E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.78180 5.86232 6.26728 0.013771 0.000874 -0.001528 11.69087 5.60539 6.56474 -0.011988 0.000013 0.002234 9.42562 5.08362 4.96547 -0.011761 0.006994 -0.000708 4.80901 7.24143 6.51871 0.015495 0.000055 -0.003815 2.05667 5.98875 5.98098 0.010200 -0.001186 -0.000976 4.44580 4.23903 6.33728 0.010547 -0.001121 -0.003840 11.11559 5.38572 4.92875 -0.008565 0.004950 -0.001654 13.23628 6.33123 6.90896 -0.012299 0.001695 0.012945 10.73751 4.98482 7.89467 -0.014244 -0.001627 -0.000805 5.90356 7.47892 5.28768 -0.001714 0.001528 -0.005301 3.92090 8.42764 6.69093 0.011324 -0.000168 -0.001845 5.68672 7.00949 7.69688 0.013014 -0.002613 -0.002863 1.68528 7.43366 5.95545 0.012615 -0.001739 0.000858 1.31314 5.29089 7.06769 0.005493 -0.000031 -0.008508 1.67813 5.36046 4.67844 0.011286 -0.000872 -0.005777 5.37650 3.97835 5.19835 0.011216 -0.014466 -0.001604 3.30095 3.28271 6.25329 0.008512 0.001311 0.001088 5.18629 4.02634 7.61607 0.013041 0.003230 -0.002463 5.55025 7.72704 4.41784 0.017444 -0.004520 -0.001047 11.49453 6.61559 4.16832 -0.003907 -0.000965 -0.007536 11.72821 4.18676 4.27857 -0.011925 -0.001163 0.007509 13.93292 6.58270 5.60710 0.007313 -0.013132 0.012313 14.07162 5.41469 7.73705 -0.018642 0.011233 0.022806 13.11579 7.63256 7.63647 -0.016075 0.005367 -0.003870 9.48620 5.76733 8.11652 -0.017249 -0.009859 0.004755 11.59403 5.11975 9.11607 -0.009048 0.005932 0.000256 10.38676 3.54445 7.71588 -0.005015 -0.001803 -0.003472 9.03670 4.23124 4.57588 -0.010439 0.008902 -0.009705 8.71888 5.80275 5.09572 -0.008397 0.003182 0.002555 ----------------------------------------------------------------------------------- total drift: -0.027372 -0.004041 -0.004604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4967700432 eV energy without entropy= -134.5121266881 energy(sigma->0) = -134.50188892 d Force = 0.9350146E-03[ 0.873E-03, 0.997E-03] d Energy = 0.9961629E-03-0.611E-04 d Force = 0.1595477E-01[ 0.158E-01, 0.161E-01] d Ewald = 0.1595447E-01 0.299E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.301E-03 g(Stress)= 0.000E+00 retain information from N= 12 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.5131 eigenvalue spectrum of G is 35.3107 35.3107 7.9540 7.6329 7.6329 2.8471 1.5108 1.5108 0.3866 0.3866 0.4213 1.2527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9866188E-03 (-0.2314722E-01) number of electron 64.0000021 magnetization augmentation part 0.4915828 magnetization free energy = -0.134497759758E+03 energy without entropy= -0.134513082802E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3601952E-03 (-0.4703989E-03) number of electron 64.0000021 magnetization augmentation part 0.4921723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.134498119953E+03 energy without entropy= -0.134513362987E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3804876E-04 (-0.9720046E-05) number of electron 64.0000021 magnetization augmentation part 0.4921873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6289 1.0135 2.2443 free energy = -0.134498081904E+03 energy without entropy= -0.134513338627E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 4) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) : 0.7864251E-05 (-0.1731671E-04) number of electron 64.0000021 magnetization augmentation part 0.4918242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.2369 0.9481 0.7831 free energy = -0.134498074040E+03 energy without entropy= -0.134513404401E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 15( 5) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) : 0.1078333E-06 (-0.3562687E-05) number of electron 64.0000021 magnetization augmentation part 0.4918242 magnetization free energy = -0.134498073932E+03 energy without entropy= -0.134513396053E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3291 2 -71.9425 3 -72.2279 4 -93.2238 5 -92.8973 6 -93.0018 7 -92.7683 8 -92.6895 9 -92.6263 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41 0.6764 0.00000 42 0.8314 0.00000 43 0.8546 0.00000 44 0.9488 0.00000 45 1.0108 0.00000 46 1.0224 0.00000 47 1.0794 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.002 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.779 -0.014 -0.000 -0.000 -0.001 -0.009 -7.137 -0.002 -0.014 -9.855 0.001 0.001 -9.856 -0.004 -0.002 -12.952 -0.006 -0.002 -0.000 -0.000 -0.004 -9.779 -0.014 -0.006 -12.833 -0.021 -0.000 -0.000 -0.002 -0.014 -9.855 -0.002 -0.021 -12.950 total augmentation occupancy for first ion, spin component: 1 7.530 -3.448 -0.022 0.011 0.007 0.005 -0.005 -0.003 -3.448 1.657 0.030 -0.005 -0.003 -0.004 0.003 0.002 -0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.011 -0.005 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.007 -0.003 0.024 0.054 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2148.46055 -225.28919 -239.95667 230.58589 -64.73426 11.19898 Hartree 2492.94498 484.12603 446.38090 132.45404 -50.56195 3.07570 E(xc) -230.20763 -230.94195 -230.85764 0.21060 -0.01213 0.11699 Local -5281.36679 -913.37527 -859.86218 -359.19543 116.37104 -9.06282 n-local 108.50694 106.90102 104.65647 1.34307 0.58881 0.25646 augment -20.32840 -20.09807 -20.94136 0.06509 0.19826 -0.27293 Kinetic 773.99144 789.87727 791.88663 -5.26775 -1.86531 -5.41662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5296234 -3.3308670 -3.2245600 0.1955127 -0.0155349 -0.1042497 in kB -1.8763450 -2.4706665 -2.3918134 0.1450213 -0.0115230 -0.0773271 external PRESSURE = -2.2462750 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 ----------------------------------------------------------------------------------------------- 0.348E+02 0.214E+02 -.151E+02 -.347E+02 -.200E+02 0.152E+02 -.827E-01 -.145E+01 -.898E-01 0.118E-01 -.747E-03 -.667E-02 -.315E+02 -.102E+02 -.261E+02 0.305E+02 0.110E+02 0.248E+02 0.104E+01 -.831E+00 0.124E+01 -.100E-01 0.395E-02 0.339E-02 0.603E+02 0.356E+02 0.605E+02 -.535E+02 -.361E+02 -.540E+02 -.688E+01 0.533E+00 -.646E+01 -.723E-02 0.454E-02 -.197E-03 0.104E+02 -.922E+02 -.995E+02 -.110E+02 0.932E+02 0.102E+03 0.569E+00 -.107E+01 -.216E+01 0.690E-02 -.540E-03 -.446E-02 0.985E+02 -.659E+01 0.233E+02 -.101E+03 0.685E+01 -.234E+02 0.239E+01 -.259E+00 0.499E-01 -.701E-03 -.144E-03 -.171E-02 -.264E+02 0.135E+03 -.130E+02 0.269E+02 -.137E+03 0.132E+02 -.525E+00 0.201E+01 -.172E+00 0.294E-02 -.192E-03 -.861E-03 -.540E+02 0.230E+01 0.120E+03 0.540E+02 -.262E+01 -.122E+03 0.245E-01 0.323E+00 0.209E+01 -.258E-02 0.853E-03 0.219E-03 -.859E+02 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-0.004381 -0.003297 11.68789 5.60648 6.56481 -0.011831 0.004315 -0.003780 9.42355 5.08457 4.96484 -0.013413 0.007625 -0.001395 4.81171 7.24146 6.51817 0.002161 0.001927 0.002442 2.05926 5.98844 5.98014 0.017233 -0.003362 -0.005347 4.44797 4.23857 6.33664 0.007620 0.002114 -0.000650 11.11365 5.38611 4.92838 -0.008916 0.006824 0.005571 13.23342 6.33164 6.91093 -0.017416 -0.003993 0.004987 10.73513 4.98479 7.89445 -0.007479 -0.001959 0.005250 5.90571 7.47996 5.28761 0.031139 0.005158 -0.004307 3.92310 8.42734 6.69088 0.011950 -0.001825 -0.001296 5.68909 7.00928 7.69636 0.014271 -0.003469 -0.001282 1.68804 7.43322 5.95507 0.010715 -0.000039 0.001616 1.31625 5.29009 7.06683 0.002673 -0.000769 -0.007741 1.68044 5.36100 4.67708 0.011257 -0.001378 -0.002329 5.37842 3.97568 5.19795 0.009947 -0.013732 -0.001324 3.30217 3.28334 6.25380 0.008586 -0.000168 0.000930 5.18837 4.02686 7.61569 0.012498 0.002021 -0.003286 5.55295 7.72611 4.41719 0.013299 -0.001697 -0.009134 11.49373 6.61502 4.16700 -0.004299 -0.000282 -0.006308 11.72642 4.18658 4.27944 -0.013793 -0.002115 0.007021 13.93346 6.58017 5.61012 0.004554 -0.013938 0.014967 14.06539 5.41528 7.74267 -0.015911 0.012090 0.021449 13.11261 7.63417 7.63574 -0.016641 0.008056 -0.001954 9.48313 5.76571 8.11765 -0.018776 -0.009325 0.003204 11.59254 5.12067 9.11543 -0.013452 0.004540 -0.001656 10.38624 3.54409 7.71575 -0.006912 -0.004096 -0.003911 9.03396 4.23297 4.57428 -0.010836 0.006345 -0.010815 8.71712 5.80371 5.09661 -0.010258 0.005513 0.002373 ----------------------------------------------------------------------------------- total drift: -0.012168 0.007409 -0.006254 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4980739322 eV energy without entropy= -134.5133960528 energy(sigma->0) = -134.50318131 d Force = 0.1235460E-02[ 0.124E-02, 0.123E-02] d Energy = 0.1303889E-02-0.684E-04 d Force =-0.3197883E-01[-0.324E-01,-0.315E-01] d Ewald =-0.3197965E-01 0.825E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.347E-03 g(Stress)= 0.000E+00 retain information from N= 13 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.7521 eigenvalue spectrum of G is 35.1661 35.1661 11.7477 11.7477 9.8012 2.4412 2.4412 1.4839 1.4839 0.3885 0.3885 0.6641 0.8578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9992123E-03 (-0.3792344E-01) number of electron 64.0000019 magnetization augmentation part 0.4916103 magnetization free energy = -0.134499073252E+03 energy without entropy= -0.134514381995E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6335215E-03 (-0.7984188E-03) number of electron 64.0000019 magnetization augmentation part 0.4921114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 free energy = -0.134499706774E+03 energy without entropy= -0.134514947467E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 3) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.5940886E-04 (-0.1451216E-04) number of electron 64.0000019 magnetization augmentation part 0.4921717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6325 1.0194 2.2455 free energy = -0.134499647365E+03 energy without entropy= -0.134514913274E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 4) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) : 0.1642187E-04 (-0.2505848E-04) number of electron 64.0000019 magnetization augmentation part 0.4917450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 2.2485 0.9766 0.7876 free energy = -0.134499630943E+03 energy without entropy= -0.134514993769E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 16( 5) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.1440536E-05 (-0.5906205E-05) number of electron 64.0000019 magnetization augmentation part 0.4917450 magnetization free energy = -0.134499632384E+03 energy without entropy= -0.134514989784E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3306 2 -71.9435 3 -72.2270 4 -93.2250 5 -92.8985 6 -93.0024 7 -92.7681 8 -92.6900 9 -92.6273 10 -80.0685 11 -40.1008 12 -40.0475 13 -40.1511 14 -40.0053 15 -40.0158 16 -40.1237 17 -40.2590 18 -40.1502 19 -44.4147 20 -39.6834 21 -39.7104 22 -39.9914 23 -39.8277 24 -39.8239 25 -39.7400 26 -39.8015 27 -39.7899 28 -42.9382 29 -42.8474 E-fermi : -5.0857 XC(G=0): -1.8674 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 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-20.0998 2.00000 4 -19.6229 2.00000 5 -13.4819 2.00000 6 -12.9855 2.00000 7 -12.7959 2.00000 8 -12.6928 2.00000 9 -12.1375 2.00000 10 -11.4161 2.00000 11 -11.2459 2.00000 12 -10.7044 2.00000 13 -9.4049 2.00000 14 -9.2741 2.00000 15 -9.0519 2.00000 16 -8.8901 2.00000 17 -8.6673 2.00000 18 -8.4501 2.00000 19 -8.1445 2.00000 20 -8.0439 2.00000 21 -7.7951 2.00000 22 -7.6425 2.00000 23 -7.4092 2.00000 24 -7.3145 2.00000 25 -7.2712 2.00000 26 -7.2121 2.00000 27 -7.1341 2.00000 28 -6.9685 2.00000 29 -6.8019 2.00000 30 -5.7719 2.00001 31 -5.5003 2.01253 32 -5.2486 1.98752 33 -0.5725 -0.00000 34 -0.2126 -0.00000 35 -0.0381 -0.00000 36 0.0794 -0.00000 37 0.1293 -0.00000 38 0.4551 0.00000 39 0.4902 0.00000 40 0.6617 0.00000 41 0.7421 0.00000 42 0.8026 0.00000 43 0.8955 0.00000 44 0.9388 0.00000 45 0.9725 0.00000 46 1.0210 0.00000 47 1.1244 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4426 2.00000 2 -20.3995 2.00000 3 -20.0998 2.00000 4 -19.6229 2.00000 5 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-12.7958 2.00000 8 -12.6928 2.00000 9 -12.1375 2.00000 10 -11.4160 2.00000 11 -11.2458 2.00000 12 -10.7042 2.00000 13 -9.4048 2.00000 14 -9.2740 2.00000 15 -9.0518 2.00000 16 -8.8900 2.00000 17 -8.6673 2.00000 18 -8.4501 2.00000 19 -8.1443 2.00000 20 -8.0438 2.00000 21 -7.7950 2.00000 22 -7.6425 2.00000 23 -7.4091 2.00000 24 -7.3145 2.00000 25 -7.2713 2.00000 26 -7.2123 2.00000 27 -7.1341 2.00000 28 -6.9686 2.00000 29 -6.8018 2.00000 30 -5.7717 2.00001 31 -5.5000 2.01261 32 -5.2484 1.98696 33 -0.5787 -0.00000 34 -0.2053 -0.00000 35 0.0025 -0.00000 36 0.1040 -0.00000 37 0.2209 -0.00000 38 0.4128 0.00000 39 0.5072 0.00000 40 0.6169 0.00000 41 0.6758 0.00000 42 0.8303 0.00000 43 0.8550 0.00000 44 0.9486 0.00000 45 1.0114 0.00000 46 1.0228 0.00000 47 1.0792 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 13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.002 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.137 -0.002 -0.014 -9.855 0.001 0.001 -9.856 -0.004 -0.002 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.002 -0.014 -9.855 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.529 -3.448 -0.022 0.012 0.006 0.005 -0.005 -0.003 -3.448 1.656 0.030 -0.007 -0.002 -0.004 0.003 0.002 -0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.012 -0.007 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.006 -0.002 0.024 0.054 2.353 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2147.49517 -225.05062 -239.32331 230.28731 -64.39708 11.66030 Hartree 2492.13984 484.46974 446.72252 132.07979 -50.49064 3.37595 E(xc) -230.20580 -230.93911 -230.85347 0.21118 -0.01082 0.11709 Local -5279.60294 -914.02160 -860.77115 -358.48552 116.05015 -9.80717 n-local 108.51099 106.89244 104.65637 1.34390 0.59727 0.25522 augment -20.32991 -20.09551 -20.94407 0.06314 0.19341 -0.27266 Kinetic 773.94949 789.93868 791.80320 -5.30616 -1.96105 -5.41948 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5738881 -3.3366919 -3.2406218 0.1936460 -0.0187599 -0.0907520 in kB -1.9091784 -2.4749871 -2.4037272 0.1436367 -0.0139151 -0.0673152 external PRESSURE = -2.2626309 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.214E+02 -.149E+02 -.348E+02 -.199E+02 0.149E+02 -.100E+00 -.146E+01 -.553E-01 0.135E-01 -.288E-02 -.729E-02 -.315E+02 -.104E+02 -.260E+02 0.305E+02 0.112E+02 0.247E+02 0.105E+01 -.854E+00 0.125E+01 -.114E-01 0.539E-02 0.258E-02 0.601E+02 0.356E+02 0.606E+02 -.533E+02 -.362E+02 -.541E+02 -.688E+01 0.549E+00 -.644E+01 -.849E-02 0.625E-02 0.218E-03 0.106E+02 -.921E+02 -.995E+02 -.111E+02 0.932E+02 0.102E+03 0.568E+00 -.108E+01 -.217E+01 0.759E-02 -.532E-03 -.448E-02 0.987E+02 -.655E+01 0.232E+02 -.101E+03 0.682E+01 -.233E+02 0.240E+01 -.268E+00 0.555E-01 -.107E-02 -.337E-03 -.189E-02 -.263E+02 0.135E+03 -.130E+02 0.268E+02 -.137E+03 0.132E+02 -.510E+00 0.201E+01 -.181E+00 0.281E-02 0.532E-04 -.852E-03 -.542E+02 0.232E+01 0.120E+03 0.541E+02 -.265E+01 -.122E+03 0.159E-01 0.323E+00 0.208E+01 -.235E-02 0.150E-02 0.114E-02 -.861E+02 -.599E+02 -.364E+02 0.880E+02 0.602E+02 0.368E+02 -.185E+01 -.302E+00 -.397E+00 -.973E-03 0.131E-02 0.209E-02 0.445E+02 0.491E+02 -.123E+03 -.450E+02 -.498E+02 0.125E+03 0.523E+00 0.625E+00 -.233E+01 -.108E-02 0.119E-02 -.147E-03 -.114E+03 -.949E+02 0.779E+02 0.149E+03 0.895E+02 -.648E+02 -.353E+02 0.537E+01 -.131E+02 0.225E-01 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0.719E+00 0.295E+01 0.364E+00 -.298E-03 0.305E-03 0.244E-03 0.331E+02 0.704E+02 0.387E+02 -.359E+02 -.765E+02 -.415E+02 0.279E+01 0.612E+01 0.277E+01 -.233E-03 0.157E-02 0.561E-03 0.509E+02 -.478E+02 0.131E+01 -.559E+02 0.530E+02 -.313E+00 0.505E+01 -.513E+01 -.995E+00 0.680E-03 -.114E-02 -.197E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.432E+01 0.148E+02 0.284E-13 0.107E-12 0.955E-14 -.308E+02 0.431E+01 -.148E+02 0.250E-01 0.127E-01 0.499E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.78845 5.86206 6.26355 0.006897 -0.000869 -0.003323 11.68429 5.60782 6.56467 -0.011431 0.005515 0.003189 9.42089 5.08583 4.96407 -0.013146 0.007616 -0.001284 4.81476 7.24160 6.51757 0.003784 -0.002022 -0.000140 2.06254 5.98790 5.97909 0.017317 0.003265 -0.009191 4.45056 4.23807 6.33588 0.014729 -0.003387 0.002349 11.11121 5.38686 4.92823 -0.008231 -0.002843 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0.004103 0.002377 10.38543 3.54359 7.71547 -0.007256 -0.004360 -0.003885 9.03061 4.23509 4.57218 -0.008815 0.007768 -0.010380 8.71475 5.80496 5.09764 -0.010103 0.006012 0.001476 ----------------------------------------------------------------------------------- total drift: -0.004864 0.005683 -0.002580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4996323837 eV energy without entropy= -134.5149897841 energy(sigma->0) = -134.50475152 d Force = 0.1521193E-02[ 0.145E-02, 0.159E-02] d Energy = 0.1558451E-02-0.373E-04 d Force = 0.9344635E-01[ 0.927E-01, 0.942E-01] d Ewald = 0.9344544E-01 0.912E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.301E-03 g(Stress)= 0.000E+00 retain information from N= 14 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 9.1577 eigenvalue spectrum of G is 35.2101 35.2101 18.3036 18.3036 9.9540 1.4657 1.4657 2.0263 2.0263 1.5747 1.5747 0.3423 0.3423 0.4081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9632449E-03 (-0.5000231E-01) number of electron 64.0000019 magnetization augmentation part 0.4914999 magnetization free energy = -0.134500594188E+03 energy without entropy= -0.134515914164E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.8374209E-03 (-0.1058120E-02) number of electron 64.0000019 magnetization augmentation part 0.4920682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 0.9213 free energy = -0.134501431609E+03 energy without entropy= -0.134516655089E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 3) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.7968757E-04 (-0.1930712E-04) number of electron 64.0000019 magnetization augmentation part 0.4921242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 1.0161 2.2564 free energy = -0.134501351921E+03 energy without entropy= -0.134516610440E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1998900E-04 (-0.3541277E-04) number of electron 64.0000019 magnetization augmentation part 0.4916218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 2.2474 0.9692 0.7700 free energy = -0.134501331932E+03 energy without entropy= -0.134516713081E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 17( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8644593E-06 (-0.7985155E-05) number of electron 64.0000019 magnetization augmentation part 0.4916218 magnetization free energy = -0.134501332797E+03 energy without entropy= -0.134516700615E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3321 2 -71.9441 3 -72.2263 4 -93.2260 5 -92.8992 6 -93.0042 7 -92.7685 8 -92.6904 9 -92.6271 10 -80.0679 11 -40.1004 12 -40.0475 13 -40.1515 14 -40.0047 15 -40.0157 16 -40.1267 17 -40.2597 18 -40.1531 19 -44.4148 20 -39.6824 21 -39.7118 22 -39.9914 23 -39.8294 24 -39.8221 25 -39.7406 26 -39.8013 27 -39.7889 28 -42.9376 29 -42.8461 E-fermi : -5.0857 XC(G=0): -1.8673 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4423 2.00000 2 -20.3985 2.00000 3 -20.0994 2.00000 4 -19.6220 2.00000 5 -13.4820 2.00000 6 -12.9852 2.00000 7 -12.7974 2.00000 8 -12.6907 2.00000 9 -12.1385 2.00000 10 -11.4161 2.00000 11 -11.2454 2.00000 12 -10.7047 2.00000 13 -9.4043 2.00000 14 -9.2730 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21 -7.7960 2.00000 22 -7.6422 2.00000 23 -7.4095 2.00000 24 -7.3150 2.00000 25 -7.2713 2.00000 26 -7.2141 2.00000 27 -7.1378 2.00000 28 -6.9676 2.00000 29 -6.8001 2.00000 30 -5.7731 2.00001 31 -5.4998 2.01265 32 -5.2484 1.98692 33 -0.5790 -0.00000 34 -0.2060 -0.00000 35 0.0020 -0.00000 36 0.1045 -0.00000 37 0.2208 -0.00000 38 0.4113 0.00000 39 0.5082 0.00000 40 0.6172 0.00000 41 0.6756 0.00000 42 0.8291 0.00000 43 0.8550 0.00000 44 0.9488 0.00000 45 1.0119 0.00000 46 1.0235 0.00000 47 1.0791 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.527 -3.446 -0.022 0.014 0.005 0.005 -0.006 -0.002 -3.446 1.655 0.030 -0.008 -0.001 -0.004 0.004 0.001 -0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.007 0.014 -0.008 0.013 2.059 0.054 -0.008 -0.244 -0.034 0.005 -0.001 0.024 0.054 2.353 -0.007 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.007 0.087 0.002 0.002 -0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.001 -0.007 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2146.48901 -224.91290 -238.62869 229.82374 -64.01071 12.09152 Hartree 2491.25080 484.80709 447.09156 131.60281 -50.41157 3.70307 E(xc) -230.20242 -230.93430 -230.84721 0.21232 -0.00949 0.11743 Local -5277.71451 -914.57231 -861.74984 -357.50956 115.68386 -10.55590 n-local 108.52810 106.88288 104.66694 1.33069 0.61132 0.24118 augment -20.33157 -20.09176 -20.94705 0.06149 0.18784 -0.27160 Kinetic 773.89206 790.01338 791.70073 -5.34021 -2.07265 -5.41756 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6192458 -3.3386283 -3.2442613 0.1812845 -0.0213906 -0.0918459 in kB -1.9428224 -2.4764234 -2.4064268 0.1344675 -0.0158664 -0.0681266 external PRESSURE = -2.2752242 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors 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-.338E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.419E+01 0.149E+02 0.355E-13 0.711E-14 -.183E-12 -.308E+02 0.417E+01 -.148E+02 0.282E-01 0.134E-01 0.203E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79244 5.86183 6.26135 0.011929 -0.005541 -0.002583 11.68013 5.60937 6.56482 -0.005922 0.008363 -0.001305 9.41770 5.08739 4.96322 -0.010584 0.007427 -0.000581 4.81838 7.24159 6.51677 0.002250 -0.004611 -0.001675 2.06637 5.98756 5.97775 0.014136 -0.002605 -0.004687 4.45395 4.23722 6.33513 0.005087 0.000926 0.002034 11.10837 5.38741 4.92791 -0.010418 0.004686 0.007815 13.22606 6.33219 6.91573 -0.015958 -0.001990 0.010199 10.72902 4.98472 7.89439 -0.010577 -0.004041 0.000010 5.91331 7.48288 5.28720 0.025545 0.000098 -0.003488 3.92914 8.42673 6.69063 0.010323 -0.001778 -0.001290 5.69581 7.00848 7.69490 0.011584 -0.002346 -0.002506 1.69531 7.43211 5.95436 0.008428 0.005405 0.001353 1.32312 5.28831 7.06410 0.001841 0.000390 -0.008865 1.68684 5.36214 4.67390 0.011227 -0.002680 -0.000993 5.38359 3.96838 5.19706 0.008068 -0.008903 -0.002142 3.30575 3.28471 6.25498 0.009561 -0.002573 0.001021 5.19430 4.02829 7.61444 0.013928 -0.000065 -0.001574 5.56045 7.72374 4.41526 0.013145 -0.000120 -0.007787 11.49146 6.61359 4.16349 -0.003832 0.002071 -0.001958 11.72098 4.18615 4.28219 -0.016285 -0.003474 0.004488 13.93503 6.57310 5.61852 0.002957 -0.012881 0.010787 14.05020 5.41793 7.75738 -0.009076 0.009753 0.019536 13.10373 7.63844 7.63384 -0.015103 0.006978 -0.003885 9.47439 5.76103 8.12050 -0.014921 -0.008543 -0.001954 11.58772 5.12319 9.11379 -0.013738 0.003466 0.004161 10.38433 3.54297 7.71504 -0.007025 -0.002512 -0.003617 9.02682 4.23770 4.56962 -0.008031 0.008213 -0.010655 8.71182 5.80647 5.09876 -0.008539 0.006884 0.000140 ----------------------------------------------------------------------------------- total drift: -0.005744 -0.006983 0.006299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5013327968 eV energy without entropy= -134.5167006150 energy(sigma->0) = -134.50645540 d Force = 0.1655061E-02[ 0.159E-02, 0.172E-02] d Energy = 0.1700413E-02-0.454E-04 d Force = 0.1738107E+00[ 0.173E+00, 0.175E+00] d Ewald = 0.1738095E+00 0.122E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.278E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 9.9742 eigenvalue spectrum of G is 35.5733 35.5733 25.1219 25.1219 8.6987 4.6554 4.3587 4.3587 1.5339 1.5339 1.3963 0.4166 0.4363 0.4363 0.3981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9002447E-03 (-0.5348880E-01) number of electron 64.0000021 magnetization augmentation part 0.4913643 magnetization free energy = -0.134502232177E+03 energy without entropy= -0.134517556236E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9068765E-03 (-0.1141742E-02) number of electron 64.0000021 magnetization augmentation part 0.4920230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 0.9225 free energy = -0.134503139054E+03 energy without entropy= -0.134518369314E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 3) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.8602567E-04 (-0.2056076E-04) number of electron 64.0000021 magnetization augmentation part 0.4920752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6385 1.0172 2.2598 free energy = -0.134503053028E+03 energy without entropy= -0.134518324745E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 18( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2066671E-04 (-0.3832323E-04) number of electron 64.0000021 magnetization 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1.654 0.030 -0.009 -0.000 -0.004 0.004 0.001 -0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.007 0.015 -0.009 0.013 2.059 0.054 -0.008 -0.244 -0.034 0.004 -0.000 0.024 0.054 2.353 -0.007 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.007 0.087 0.002 0.002 -0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.001 -0.007 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.53596 -224.67428 -238.03791 229.37993 -63.65336 12.60462 Hartree 2490.40369 485.16519 447.43540 131.09308 -50.35529 4.04514 E(xc) -230.19807 -230.92899 -230.83969 0.21259 -0.00838 0.11773 Local -5275.92072 -915.23552 -862.60524 -356.51700 115.36502 -11.39389 n-local 108.52102 106.86654 104.65854 1.33180 0.62526 0.23622 augment -20.33299 -20.08831 -20.94907 0.05907 0.18240 -0.27079 Kinetic 773.82913 790.07821 791.60382 -5.37659 -2.18199 -5.42628 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6926993 -3.3478623 -3.2648534 0.1828799 -0.0263396 -0.0872515 in kB -1.9973064 -2.4832727 -2.4217010 0.1356510 -0.0195373 -0.0647187 external PRESSURE = -2.3007600 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 ----------------------------------------------------------------------------------------------- 0.351E+02 0.214E+02 -.144E+02 -.350E+02 -.199E+02 0.144E+02 -.125E+00 -.146E+01 0.148E-01 0.168E-01 -.423E-02 -.839E-02 -.317E+02 -.109E+02 -.258E+02 0.306E+02 0.118E+02 0.245E+02 0.108E+01 -.929E+00 0.127E+01 -.138E-01 0.695E-02 0.434E-02 0.597E+02 0.356E+02 0.608E+02 -.528E+02 -.362E+02 -.543E+02 -.688E+01 0.578E+00 -.643E+01 -.111E-01 0.830E-02 0.107E-04 0.109E+02 -.919E+02 -.994E+02 -.115E+02 0.930E+02 0.102E+03 0.569E+00 -.108E+01 -.217E+01 0.987E-02 -.732E-03 -.584E-02 0.990E+02 -.648E+01 0.231E+02 -.101E+03 0.678E+01 -.232E+02 0.241E+01 -.292E+00 0.829E-01 -.172E-02 -.706E-03 -.233E-02 -.260E+02 0.135E+03 -.131E+02 0.265E+02 -.137E+03 0.133E+02 -.504E+00 0.202E+01 -.207E+00 0.358E-02 -.370E-03 -.994E-03 -.546E+02 0.238E+01 0.120E+03 0.545E+02 -.274E+01 -.122E+03 -.573E-02 0.351E+00 0.209E+01 -.376E-02 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0.245E+00 -.267E+01 -.145E+01 -.257E-03 -.362E-03 0.411E-03 0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.465E+00 -.958E-04 0.958E-04 -.146E-03 -.124E+02 0.372E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.255E+00 -.249E+01 -.499E-04 0.237E-03 -.163E-04 0.875E+01 0.443E+02 -.134E+02 -.946E+01 -.473E+02 0.130E+02 0.709E+00 0.296E+01 0.365E+00 -.465E-03 0.336E-03 0.274E-03 0.331E+02 0.702E+02 0.390E+02 -.359E+02 -.763E+02 -.418E+02 0.280E+01 0.611E+01 0.279E+01 -.255E-03 0.217E-02 0.741E-03 0.507E+02 -.478E+02 0.107E+01 -.558E+02 0.529E+02 -.466E-01 0.505E+01 -.512E+01 -.102E+01 0.101E-02 -.164E-02 -.364E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.406E+01 0.149E+02 -.426E-13 -.121E-12 0.444E-14 -.308E+02 0.405E+01 -.149E+02 0.314E-01 0.123E-01 0.115E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79668 5.86135 6.25922 0.006272 -0.004701 -0.002190 11.67604 5.61108 6.56499 -0.005870 0.006655 0.000478 9.41438 5.08912 4.96241 -0.010044 0.007508 0.001583 4.82206 7.24135 6.51589 0.011216 -0.000394 -0.001976 2.07018 5.98707 5.97648 0.019750 0.005893 -0.005718 4.45718 4.23635 6.33445 0.006359 0.006033 -0.000612 11.10527 5.38823 4.92792 -0.013893 0.000226 0.007708 13.22212 6.33257 6.91859 -0.013086 -0.000428 0.007598 10.72542 4.98453 7.89417 -0.011760 -0.003687 0.004131 5.91759 7.48421 5.28688 0.021634 -0.002445 -0.003503 3.93260 8.42644 6.69039 0.011264 -0.005264 -0.002012 5.69967 7.00800 7.69398 0.010018 -0.002556 -0.003581 1.69933 7.43179 5.95407 0.008863 0.003309 0.000685 1.32643 5.28752 7.06229 0.001516 -0.000682 -0.007140 1.69057 5.36258 4.67227 0.011025 -0.003544 -0.001647 5.38651 3.96440 5.19654 0.005183 -0.006258 -0.000283 3.30802 3.28528 6.25558 0.007351 -0.006318 0.001448 5.19795 4.02902 7.61377 0.013388 -0.001662 -0.001643 5.56487 7.72253 4.41411 0.013916 -0.000319 -0.004806 11.49014 6.61293 4.16171 -0.003850 0.001390 0.001351 11.71754 4.18580 4.28378 -0.017930 -0.002377 0.004372 13.93594 6.56901 5.62319 0.001560 -0.012434 0.010138 14.04253 5.41972 7.76556 -0.007837 0.009196 0.017638 13.09862 7.64079 7.63265 -0.013557 0.008678 -0.003284 9.46939 5.75827 8.12181 -0.013082 -0.008041 -0.005223 11.58468 5.12461 9.11322 -0.016695 0.001474 0.002502 10.38306 3.54237 7.71450 -0.006857 -0.004427 -0.004282 9.02302 4.24058 4.56682 -0.007126 0.007554 -0.010870 8.70873 5.80811 5.09979 -0.007729 0.007620 -0.000864 ----------------------------------------------------------------------------------- total drift: -0.009514 -0.004492 0.015404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5030336789 eV energy without entropy= -134.5184202425 energy(sigma->0) = -134.50816253 d Force = 0.1641312E-02[ 0.160E-02, 0.169E-02] d Energy = 0.1700882E-02-0.596E-04 d Force = 0.1236638E+00[ 0.122E+00, 0.125E+00] d Ewald = 0.1236628E+00 0.988E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.268E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 10.2547 eigenvalue spectrum of G is 32.0165 32.0165 27.9503 27.9503 9.1131 7.5887 7.5887 0.8886 0.8886 1.6464 1.6464 1.8152 1.8152 0.4483 0.4483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4291617E-03 (-0.4527978E-02) number of electron 64.0000022 magnetization augmentation part 0.4915668 magnetization free energy = -0.134503461523E+03 energy without entropy= -0.134518788696E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 2) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8463334E-04 (-0.1033258E-03) number of electron 64.0000022 magnetization augmentation part 0.4918904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 0.9125 free energy = -0.134503546156E+03 energy without entropy= -0.134518825592E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 19( 3) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.5493343E-05 (-0.1786658E-05) number of electron 64.0000022 magnetization augmentation part 0.4918904 magnetization free energy = -0.134503540663E+03 energy without entropy= -0.134518837302E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3329 2 -71.9433 3 -72.2307 4 -93.2278 5 -92.9009 6 -93.0060 7 -92.7684 8 -92.6904 9 -92.6279 10 -80.0755 11 -40.0981 12 -40.0493 13 -40.1507 14 -40.0036 15 -40.0161 16 -40.1291 17 -40.2611 18 -40.1545 19 -44.4147 20 -39.6797 21 -39.7080 22 -39.9870 23 -39.8281 24 -39.8226 25 -39.7439 26 -39.7983 27 -39.7911 28 -42.9386 29 -42.8479 E-fermi : -5.0864 XC(G=0): -1.8671 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4446 2.00000 2 -20.4002 2.00000 3 -20.1002 2.00000 4 -19.6218 2.00000 5 -13.4838 2.00000 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2145.29095 -224.58821 -237.87167 229.22617 -63.55817 12.75583 Hartree 2490.20099 485.31032 447.59339 130.93455 -50.34703 4.14211 E(xc) -230.19537 -230.92648 -230.83556 0.21288 -0.00798 0.11798 Local -5275.44390 -915.46467 -862.88908 -356.19423 115.28950 -11.62962 n-local 108.52636 106.86010 104.64535 1.33334 0.63275 0.23551 augment -20.32824 -20.08198 -20.94422 0.05864 0.18127 -0.27060 Kinetic 773.85074 790.12458 791.61021 -5.38246 -2.21317 -5.43032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6291792 -3.2970428 -3.2222880 0.1888936 -0.0228442 -0.0791113 in kB -1.9501904 -2.4455774 -2.3901281 0.1401116 -0.0169446 -0.0586807 external PRESSURE = -2.2619653 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors 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5.80870 5.10004 -0.002727 0.001715 -0.002414 ----------------------------------------------------------------------------------- total drift: 0.000647 -0.001536 0.019360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5035406629 eV energy without entropy= -134.5188373021 energy(sigma->0) = -134.50863954 d Force = 0.5073604E-03[ 0.518E-03, 0.496E-03] d Energy = 0.5069840E-03 0.376E-06 d Force =-0.7296959E-02[-0.747E-02,-0.712E-02] d Ewald =-0.7297018E-02 0.589E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.309E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 10.2243 eigenvalue spectrum of G is 32.4864 32.4864 27.9906 27.9906 7.1926 7.6706 7.6706 1.1349 1.1349 1.4615 1.4615 1.9745 1.9745 0.5185 0.2172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 1) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.2080965E-03 (-0.7986001E-03) number of electron 64.0000022 magnetization augmentation part 0.4917537 magnetization free energy = -0.134503338060E+03 energy without entropy= -0.134518680908E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1835984E-04 (-0.2038201E-04) number of electron 64.0000022 magnetization augmentation part 0.4916827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8137 0.8137 free energy = -0.134503356420E+03 energy without entropy= -0.134518693918E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 20( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1654122E-05 (-0.5272871E-06) number of electron 64.0000022 magnetization augmentation part 0.4916827 magnetization free energy = -0.134503354765E+03 energy without entropy= -0.134518673486E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3338 2 -71.9438 3 -72.2289 4 -93.2280 5 -92.9017 6 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FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.351E+02 0.214E+02 -.144E+02 -.350E+02 -.199E+02 0.144E+02 -.123E+00 -.146E+01 0.151E-01 0.160E-01 -.177E-02 -.683E-02 -.317E+02 -.109E+02 -.257E+02 0.307E+02 0.119E+02 0.244E+02 0.108E+01 -.935E+00 0.127E+01 -.148E-01 0.497E-02 0.342E-02 0.597E+02 0.356E+02 0.608E+02 -.528E+02 -.362E+02 -.543E+02 -.689E+01 0.587E+00 -.644E+01 -.146E-01 0.804E-02 -.365E-03 0.110E+02 -.919E+02 -.995E+02 -.115E+02 0.930E+02 0.102E+03 0.572E+00 -.108E+01 -.218E+01 0.393E-02 -.973E-03 -.112E-02 0.991E+02 -.649E+01 0.231E+02 -.101E+03 0.679E+01 -.232E+02 0.240E+01 -.293E+00 0.828E-01 0.175E-02 -.199E-05 -.196E-02 -.259E+02 0.135E+03 -.131E+02 0.264E+02 -.137E+03 0.133E+02 -.503E+00 0.202E+01 -.207E+00 0.347E-02 0.189E-03 -.820E-03 -.546E+02 0.237E+01 0.120E+03 0.546E+02 -.273E+01 -.122E+03 0.802E-02 0.358E+00 0.209E+01 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----------------------------------------------------------------------------------- 3.79739 5.86130 6.25890 0.013839 -0.002475 -0.002769 11.67533 5.61140 6.56512 -0.010609 0.005063 -0.002690 9.41391 5.08933 4.96229 -0.026050 0.015432 0.003525 4.82284 7.24132 6.51576 0.011313 -0.000586 -0.004433 2.07110 5.98713 5.97620 0.010943 0.004429 -0.006044 4.45774 4.23630 6.33430 0.006846 0.002949 0.001115 11.10452 5.38834 4.92792 -0.003449 0.001899 0.009998 13.22130 6.33271 6.91910 -0.009396 -0.001647 0.007592 10.72470 4.98447 7.89417 -0.010248 -0.005234 0.003458 5.91832 7.48433 5.28671 0.027642 -0.000984 -0.000060 3.93326 8.42629 6.69036 0.010915 -0.004774 -0.002199 5.70034 7.00790 7.69379 0.010766 -0.003148 -0.002745 1.70008 7.43178 5.95403 0.008609 0.003693 0.000264 1.32714 5.28736 7.06192 0.002050 0.000430 -0.008276 1.69127 5.36260 4.67197 0.011262 -0.002550 -0.000546 5.38703 3.96371 5.19646 0.004145 -0.005345 -0.000027 3.30846 3.28530 6.25572 0.007207 -0.006098 0.001450 5.19866 4.02909 7.61366 0.011905 -0.001374 -0.003123 5.56572 7.72233 4.41388 0.014606 -0.000566 -0.003775 11.48991 6.61287 4.16144 -0.004982 0.000041 0.002619 11.71678 4.18572 4.28407 -0.018346 -0.002381 0.004348 13.93608 6.56822 5.62407 0.000782 -0.011961 0.009659 14.04108 5.42005 7.76707 -0.008661 0.010199 0.016408 13.09768 7.64129 7.63244 -0.013764 0.008643 -0.003223 9.46849 5.75777 8.12193 -0.014352 -0.007503 -0.005501 11.58406 5.12485 9.11317 -0.017844 0.000958 0.002487 10.38281 3.54221 7.71437 -0.007319 -0.004275 -0.004125 9.02232 4.24111 4.56627 -0.007377 0.007750 -0.011022 8.70817 5.80855 5.09997 -0.000433 -0.000587 -0.002363 ----------------------------------------------------------------------------------- total drift: 0.003683 -0.001441 0.016087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5033547654 eV energy without entropy= -134.5186734860 energy(sigma->0) = -134.50846101 d Force =-0.1945501E-03[-0.191E-03,-0.198E-03] d Energy =-0.1858975E-03-0.865E-05 d Force =-0.1392410E-01[-0.139E-01,-0.139E-01] d Ewald =-0.1392406E-01-0.308E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.300E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.7306 eigenvalue spectrum of G is 27.2274 27.2274 22.2356 22.2356 7.7617 7.7617 5.5052 1.8820 2.4572 1.8544 1.2468 1.2468 1.0725 1.0725 0.1724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1659243E-02 (-0.3118771E-01) number of electron 64.0000019 magnetization augmentation part 0.4919939 magnetization free energy = -0.134501697176E+03 energy without entropy= -0.134516984908E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 2) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.4851053E-03 (-0.6168629E-03) number of electron 64.0000019 magnetization augmentation part 0.4916492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 0.9344 free energy = -0.134502182281E+03 energy without entropy= -0.134517537770E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 3) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.5197747E-04 (-0.1174751E-04) number of electron 64.0000019 magnetization augmentation part 0.4915889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6344 1.0231 2.2456 free energy = -0.134502130304E+03 energy without entropy= -0.134517471461E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 4) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.1507046E-04 (-0.1911107E-04) number of electron 64.0000019 magnetization augmentation part 0.4918710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.2323 1.0125 0.8045 free energy = -0.134502115233E+03 energy without entropy= -0.134517373279E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 21( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1588645E-05 (-0.4627398E-05) number of electron 64.0000019 magnetization augmentation part 0.4918710 magnetization free energy = -0.134502116822E+03 energy without entropy= -0.134517378421E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3327 2 -71.9426 3 -72.2314 4 -93.2289 5 -92.8989 6 -93.0071 7 -92.7683 8 -92.6888 9 -92.6282 10 -80.0778 11 -40.0989 12 -40.0511 13 -40.1501 14 -40.0032 15 -40.0158 16 -40.1286 17 -40.2639 18 -40.1549 19 -44.4116 20 -39.6802 21 -39.7087 22 -39.9906 23 -39.8274 24 -39.8214 25 -39.7427 26 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0.002072 0.000915 9.41607 5.08830 4.96296 -0.017483 0.001448 -0.001338 4.82004 7.24128 6.51656 0.003885 0.004353 -0.012639 2.06827 5.98729 5.97732 -0.001692 0.004058 -0.008863 4.45516 4.23667 6.33489 0.013442 0.007349 0.000735 11.10667 5.38791 4.92804 0.001210 0.004427 0.008030 13.22461 6.33235 6.91671 -0.010786 -0.003203 0.018162 10.72728 4.98458 7.89414 -0.003976 -0.000684 0.004993 5.91534 7.48352 5.28712 0.018212 0.004009 -0.016226 3.93070 8.42674 6.69048 0.012741 -0.006699 -0.001909 5.69757 7.00823 7.69437 0.012819 -0.004461 -0.000087 1.69709 7.43193 5.95446 0.008787 0.003414 0.000037 1.32384 5.28818 7.06306 0.003055 -0.000599 -0.008281 1.68858 5.36219 4.67332 0.011419 -0.002516 -0.001074 5.38499 3.96646 5.19687 0.003418 -0.006225 0.001043 3.30690 3.28491 6.25515 0.003887 -0.008306 0.001348 5.19616 4.02870 7.61416 0.011102 -0.000924 -0.003960 5.56266 7.72325 4.41443 0.021741 -0.006250 0.015484 11.49086 6.61336 4.16258 -0.006044 0.000164 0.000925 11.71928 4.18600 4.28314 -0.019281 -0.002253 0.004253 13.93568 6.57110 5.62066 0.003920 -0.010973 0.005097 14.04758 5.41917 7.76097 -0.011263 0.009864 0.017761 13.10129 7.63930 7.63320 -0.014686 0.008107 -0.003814 9.47196 5.75957 8.12115 -0.014587 -0.007709 -0.004941 11.58622 5.12398 9.11372 -0.018327 0.001374 0.000094 10.38362 3.54280 7.71466 -0.007955 -0.005516 -0.004382 9.02518 4.23907 4.56803 -0.006133 0.014592 -0.007442 8.71022 5.80719 5.09920 -0.009190 0.007046 -0.000319 ----------------------------------------------------------------------------------- total drift: 0.013399 0.001039 0.009438 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5021168221 eV energy without entropy= -134.5173784211 energy(sigma->0) = -134.50720402 d Force =-0.1251298E-02[-0.132E-02,-0.118E-02] d Energy =-0.1237943E-02-0.134E-04 d Force = 0.2802320E-01[ 0.271E-01, 0.290E-01] d Ewald = 0.2802399E-01-0.793E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.402E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.6346 eigenvalue spectrum of G is 25.7172 25.7172 16.5779 16.5779 15.1678 11.1699 4.6966 4.6966 1.8604 1.6111 1.6111 1.5762 1.5762 0.7485 0.2150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4008591E-02 (-0.1066279E+00) number of electron 64.0000020 magnetization augmentation part 0.4919648 magnetization free energy = -0.134498106643E+03 energy without entropy= -0.134513416210E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 2) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1747470E-02 (-0.2188528E-02) number of electron 64.0000020 magnetization augmentation part 0.4913618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 0.9195 free energy = -0.134499854112E+03 energy without entropy= -0.134515245146E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1854496E-03 (-0.3928358E-04) number of electron 64.0000020 magnetization augmentation part 0.4913029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6411 1.0231 2.2590 free energy = -0.134499668663E+03 energy without entropy= -0.134514979201E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.5266611E-04 (-0.7312572E-04) number of electron 64.0000020 magnetization augmentation part 0.4918426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.2186 1.0132 0.7756 free energy = -0.134499615997E+03 energy without entropy= -0.134514726594E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4270730E-05 (-0.1745142E-04) number of electron 64.0000020 magnetization augmentation part 0.4918838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 2.3632 0.8788 0.9409 0.9409 free energy = -0.134499620267E+03 energy without entropy= -0.134514753848E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 22( 6) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3094049E-05 (-0.5203027E-05) number of electron 64.0000020 magnetization augmentation part 0.4918838 magnetization free energy = -0.134499617173E+03 energy without entropy= -0.134514795554E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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-.150E+02 -.972E-03 -.197E-01 0.222E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.78770 5.86184 6.26455 0.042130 -0.001823 -0.007139 11.68516 5.60753 6.56413 -0.031445 0.003356 0.005144 9.42079 5.08581 4.96396 -0.055442 0.011861 -0.003981 4.81450 7.24171 6.51771 0.005085 -0.000426 -0.001416 2.06300 5.98745 5.97915 -0.010577 0.001088 -0.002801 4.45053 4.23761 6.33588 0.016463 0.003803 0.003598 11.11061 5.38715 4.92792 0.013666 0.000683 0.000252 13.23047 6.33150 6.91233 -0.012102 0.004692 0.018546 10.73258 4.98519 7.89421 -0.006072 -0.003025 0.002789 5.90964 7.48255 5.28797 0.000780 0.007211 -0.036668 3.92575 8.42748 6.69099 0.011445 -0.004475 -0.001478 5.69225 7.00886 7.69568 0.011679 -0.002953 -0.002740 1.69155 7.43186 5.95533 0.009728 0.006927 -0.000123 1.31830 5.28946 7.06541 0.006432 -0.001364 -0.010441 1.68334 5.36158 4.67575 0.012769 -0.004095 -0.004509 5.38118 3.97128 5.19771 0.004753 -0.008230 0.000966 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--------------------------------------------------- free energy TOTEN = -134.4996171734 eV energy without entropy= -134.5147955543 energy(sigma->0) = -134.50467663 d Force =-0.2507374E-02[-0.256E-02,-0.245E-02] d Energy =-0.2499649E-02-0.773E-05 d Force = 0.4394610E-01[ 0.403E-01, 0.476E-01] d Ewald = 0.4394974E-01-0.364E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.708E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.9081 eigenvalue spectrum of G is 26.1193 23.1112 23.1112 14.4191 14.4191 12.9506 3.9450 3.9450 3.9233 1.9605 1.9605 0.2381 1.2739 1.2739 0.9702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3128946E-03 (-0.1257981E-02) number of electron 64.0000021 magnetization augmentation part 0.4916734 magnetization free energy = -0.134499307373E+03 energy without entropy= -0.134514483919E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2463164E-04 (-0.2856505E-04) number of electron 64.0000021 magnetization augmentation part 0.4916004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9533 0.9533 free energy = -0.134499332005E+03 energy without entropy= -0.134514518526E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 23( 3) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) : 0.1103501E-05 (-0.4229661E-06) number of electron 64.0000021 magnetization augmentation part 0.4916004 magnetization free energy = -0.134499330901E+03 energy without entropy= -0.134514506604E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3325 2 -71.9424 3 -72.2321 4 -93.2284 5 -92.8959 6 -93.0062 7 -92.7681 8 -92.6873 9 -92.6279 10 -80.0739 11 -40.1016 12 -40.0482 13 -40.1497 14 -40.0010 15 -40.0165 16 -40.1273 17 -40.2640 18 -40.1536 19 -44.4067 20 -39.6813 21 -39.7090 22 -39.9945 23 -39.8264 24 -39.8197 25 -39.7397 26 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-------------------------------------------------------------------------------------------------------- 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 13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.529 -3.448 -0.022 0.008 0.008 0.005 -0.004 -0.003 -3.448 1.656 0.030 -0.003 -0.004 -0.004 0.003 0.002 -0.022 0.030 2.363 0.013 0.024 -0.433 -0.008 -0.006 0.008 -0.003 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.008 -0.004 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5467852 -3.3337357 -3.2599970 0.1909966 -0.0136972 -0.0736692 in kB -1.8890747 -2.4727943 -2.4180987 0.1416715 -0.0101599 -0.0546441 external PRESSURE = -2.2599893 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 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0.920E-02, 0.930E-02] d Ewald = 0.9249904E-02 0.671E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.663E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 9.1615 eigenvalue spectrum of G is 34.0417 26.3358 26.3358 15.1118 6.3785 6.3785 5.2539 5.2539 4.5563 2.1850 2.1850 1.0569 1.0569 1.0917 0.2003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 1) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5093067E-04 (-0.4792648E-04) number of electron 64.0000021 magnetization augmentation part 0.4916352 magnetization free energy = -0.134499382935E+03 energy without entropy= -0.134514534674E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 24( 2) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1889919E-05 (-0.1434988E-05) number of electron 64.0000021 magnetization augmentation part 0.4916352 magnetization free energy = -0.134499384825E+03 energy without entropy= -0.134514537617E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3317 2 -71.9420 3 -72.2334 4 -93.2285 5 -92.8953 6 -93.0061 7 -92.7681 8 -92.6869 9 -92.6281 10 -80.0759 11 -40.1004 12 -40.0489 13 -40.1488 14 -39.9995 15 -40.0162 16 -40.1282 17 -40.2632 18 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5406443 -3.3262591 -3.2489240 0.1925850 -0.0131920 -0.0710394 in kB -1.8845197 -2.4672486 -2.4098854 0.1428497 -0.0097852 -0.0526934 external PRESSURE = -2.2538846 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 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0.004056 0.005436 9.42114 5.08559 4.96401 -0.051260 0.014147 -0.002815 4.81397 7.24176 6.51787 0.004994 -0.002017 -0.002966 2.06248 5.98741 5.97934 -0.011020 0.002458 -0.000605 4.45013 4.23768 6.33599 0.016052 0.003810 0.002555 11.11100 5.38707 4.92790 0.011526 0.001099 -0.000234 13.23102 6.33143 6.91190 -0.013256 0.003903 0.020476 10.73308 4.98526 7.89421 -0.007371 -0.003761 0.002472 5.90907 7.48251 5.28805 0.008686 0.008320 -0.033845 3.92531 8.42758 6.69102 0.010758 -0.004456 -0.001400 5.69177 7.00893 7.69578 0.011534 -0.003002 -0.002556 1.69104 7.43183 5.95540 0.009318 0.006527 -0.000159 1.31772 5.28957 7.06565 0.006168 -0.001561 -0.010865 1.68286 5.36155 4.67596 0.012064 -0.004531 -0.005031 5.38085 3.97169 5.19778 0.004315 -0.008533 0.001018 3.30318 3.28433 6.25405 0.005500 -0.006427 0.001053 5.19062 4.02809 7.61520 0.012645 -0.001510 -0.002642 5.55636 7.72483 4.41565 0.027351 -0.010959 0.030601 11.49289 6.61435 4.16426 -0.007836 -0.000855 -0.000850 11.72484 4.18676 4.28130 -0.019121 -0.002258 0.002991 13.93525 6.57703 5.61351 0.006185 -0.012185 0.005274 14.05971 5.41700 7.74881 -0.013141 0.008103 0.019833 13.10870 7.63511 7.63474 -0.015644 0.007827 -0.005494 9.47918 5.76324 8.12014 -0.010981 -0.008343 -0.004084 11.59126 5.12241 9.11441 -0.014316 0.003795 -0.000436 10.38554 3.54406 7.71542 -0.005855 -0.001441 -0.003501 9.03057 4.23477 4.57164 -0.001177 0.020942 -0.003681 8.71412 5.80466 5.09814 0.011028 -0.013027 -0.002564 ----------------------------------------------------------------------------------- total drift: 0.004193 0.003624 -0.000467 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4993848251 eV energy without entropy= -134.5145376172 energy(sigma->0) = -134.50443576 d Force = 0.5067268E-04[ 0.507E-04, 0.506E-04] d Energy = 0.5392409E-04-0.325E-05 d Force = 0.4400186E-02[ 0.440E-02, 0.440E-02] d Ewald = 0.4400217E-02-0.305E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.690E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.6135 eigenvalue spectrum of G is 32.7054 25.6050 25.6050 10.1321 10.1321 7.3200 5.3588 5.3588 2.1645 2.1645 0.6906 0.2930 0.0691 0.5900 1.0143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1786153E-03 (-0.6824914E-03) number of electron 64.0000020 magnetization augmentation part 0.4916294 magnetization free energy = -0.134499561551E+03 energy without entropy= -0.134514713713E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1012632E-04 (-0.1333717E-04) number of electron 64.0000020 magnetization augmentation part 0.4916635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 0.9815 free energy = -0.134499571677E+03 energy without entropy= -0.134514730133E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 25( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8254601E-06 (-0.2858804E-06) number of electron 64.0000020 magnetization augmentation part 0.4916635 magnetization free energy = -0.134499570851E+03 energy without entropy= -0.134514739755E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3316 2 -71.9423 3 -72.2325 4 -93.2291 5 -92.8947 6 -93.0057 7 -92.7676 8 -92.6872 9 -92.6283 10 -80.0756 11 -40.1005 12 -40.0508 13 -40.1486 14 -39.9981 15 -40.0154 16 -40.1283 17 -40.2621 18 -40.1547 19 -44.4075 20 -39.6804 21 -39.7072 22 -39.9913 23 -39.8263 24 -39.8217 25 -39.7418 26 -39.7988 27 -39.7886 28 -42.9419 29 -42.8437 E-fermi : -5.0846 XC(G=0): -1.8791 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4418 2.00000 2 -20.4009 2.00000 3 -20.1020 2.00000 4 -19.6221 2.00000 5 -13.4831 2.00000 6 -12.9872 2.00000 7 -12.7963 2.00000 8 -12.6915 2.00000 9 -12.1379 2.00000 10 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2147.77564 -225.51563 -239.48593 230.35884 -64.13174 11.78116 Hartree 2492.11239 484.38142 446.56555 132.08112 -50.40310 3.41764 E(xc) -230.19910 -230.93119 -230.84533 0.21198 -0.01012 0.11622 Local -5279.82068 -913.52072 -860.42819 -358.51318 115.75207 -9.97411 n-local 108.56329 106.86590 104.66702 1.33337 0.60235 0.26906 augment -20.33054 -20.08924 -20.94276 0.06146 0.19101 -0.27267 Kinetic 773.89304 790.01280 791.75502 -5.34375 -2.00993 -5.40341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5366587 -3.3273714 -3.2453314 0.1898424 -0.0094633 -0.0661052 in kB -1.8815634 -2.4680736 -2.4072206 0.1408154 -0.0070194 -0.0490334 external PRESSURE = -2.2522859 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.014081 -0.018565 -0.003700 ----------------------------------------------------------------------------------- total drift: 0.003765 0.000208 -0.002671 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4995708514 eV energy without entropy= -134.5147397546 energy(sigma->0) = -134.50462715 d Force = 0.1844828E-03[ 0.175E-03, 0.194E-03] d Energy = 0.1860263E-03-0.154E-05 d Force =-0.1470813E-01[-0.147E-01,-0.147E-01] d Ewald =-0.1470810E-01-0.283E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.756E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.2880 eigenvalue spectrum of G is 34.5201 24.6985 24.6985 10.6984 5.1129 5.1129 5.6055 5.6055 2.1911 2.1911 0.7214 0.8936 0.8936 1.1084 0.2690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 1) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) : 0.3483300E-03 (-0.1640862E-02) number of electron 64.0000021 magnetization augmentation part 0.4916649 magnetization free energy = -0.134499223347E+03 energy without entropy= -0.134514388101E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 2) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.2742430E-04 (-0.3588921E-04) number of electron 64.0000021 magnetization augmentation part 0.4916167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 free energy = -0.134499250771E+03 energy without entropy= -0.134514403572E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 26( 3) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.4540202E-05 (-0.5923969E-06) number of electron 64.0000021 magnetization augmentation part 0.4916167 magnetization free energy = -0.134499246231E+03 energy without entropy= -0.134514371806E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3313 2 -71.9418 3 -72.2326 4 -93.2293 5 -92.8943 6 -93.0055 7 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-20.33127 -20.08981 -20.94367 0.06124 0.19111 -0.27300 Kinetic 773.90876 790.00251 791.74587 -5.35380 -2.00215 -5.39970 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5194891 -3.3478808 -3.2588317 0.1868000 -0.0061810 -0.0641007 in kB -1.8688279 -2.4832865 -2.4172344 0.1385586 -0.0045847 -0.0475466 external PRESSURE = -2.2564496 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 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5.86186 6.26503 0.055635 0.005165 -0.007186 11.68576 5.60731 6.56362 -0.033460 0.004096 0.011734 9.42152 5.08501 4.96393 -0.055893 0.023688 0.000417 4.81393 7.24200 6.51800 -0.002154 -0.007672 -0.005645 2.06271 5.98753 5.97903 -0.016528 0.003435 0.000954 4.44998 4.23773 6.33609 0.011427 0.003818 0.001599 11.11114 5.38694 4.92771 0.015167 0.001401 -0.004492 13.23074 6.33166 6.91175 -0.010289 0.001352 0.018317 10.73339 4.98532 7.89425 -0.002945 -0.002394 0.000440 5.90863 7.48253 5.28781 0.009789 0.008845 -0.029686 3.92469 8.42736 6.69156 0.011941 -0.003810 -0.001982 5.69120 7.00908 7.69617 0.013531 -0.002854 -0.002527 1.69084 7.43198 5.95545 0.009815 0.004505 -0.000230 1.31923 5.28925 7.06582 0.002047 -0.001214 -0.010796 1.68250 5.36155 4.67598 0.012261 -0.004633 -0.006582 5.38051 3.97192 5.19779 0.005304 -0.009075 0.000629 3.30279 3.28454 6.25422 0.006577 -0.005989 0.000758 5.19003 4.02796 7.61536 0.014348 -0.001569 -0.000815 5.55595 7.72479 4.41545 0.025375 -0.010139 0.027771 11.49312 6.61449 4.16415 -0.009203 -0.003523 0.000130 11.72517 4.18677 4.28094 -0.018517 -0.001822 0.003277 13.93512 6.57714 5.61330 0.006108 -0.012262 0.006984 14.05825 5.41626 7.74858 -0.009546 0.008904 0.020371 13.10914 7.63529 7.63478 -0.016501 0.007818 -0.005440 9.47989 5.76372 8.12012 -0.012742 -0.008111 -0.003008 11.59209 5.12244 9.11424 -0.015471 0.004161 -0.002116 10.38603 3.54411 7.71571 -0.006588 -0.002295 -0.003550 9.03039 4.23445 4.57175 -0.001796 0.017894 -0.005879 8.71491 5.80464 5.09846 0.012307 -0.017720 -0.003446 ----------------------------------------------------------------------------------- total drift: 0.003426 0.003071 -0.002811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4992462310 eV energy without entropy= -134.5143718062 energy(sigma->0) = -134.50428809 d Force =-0.3229545E-03[-0.329E-03,-0.317E-03] d Energy =-0.3246204E-03 0.167E-05 d Force = 0.3303490E-02[ 0.326E-02, 0.334E-02] d Ewald = 0.3303403E-02 0.876E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.781E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.2131 eigenvalue spectrum of G is 32.6470 26.2749 26.2749 9.4930 5.0759 5.0759 5.1541 5.1541 2.2313 2.2313 0.8503 0.2997 0.2997 1.0674 1.0674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 1) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) : 0.1153765E-04 (-0.6398368E-04) number of electron 64.0000021 magnetization augmentation part 0.4916772 magnetization free energy = -0.134499239233E+03 energy without entropy= -0.134514312485E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 27( 2) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1662881E-05 (-0.2006600E-05) number of electron 64.0000021 magnetization augmentation part 0.4916772 magnetization free energy = -0.134499240896E+03 energy without entropy= -0.134514320825E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3300 2 -71.9410 3 -72.2346 4 -93.2293 5 -92.8936 6 -93.0056 7 -92.7674 8 -92.6860 9 -92.6286 10 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-0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.008 -0.002 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.054 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2147.68724 -225.50188 -239.44494 230.60622 -64.11000 11.73612 Hartree 2492.03424 484.40570 446.58526 132.23284 -50.38268 3.39483 E(xc) -230.20022 -230.93106 -230.84590 0.21189 -0.01026 0.11627 Local -5279.64889 -913.56371 -860.49186 -358.90175 115.71207 -9.91237 n-local 108.56756 106.86132 104.67205 1.34300 0.60285 0.26640 augment -20.33015 -20.08860 -20.94273 0.06068 0.19090 -0.27264 Kinetic 773.91642 790.00606 791.74680 -5.35868 -2.00598 -5.39431 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5045081 -3.3428748 -3.2520381 0.1941865 -0.0030981 -0.0656934 in kB -1.8577158 -2.4795732 -2.4121952 0.1440376 -0.0022980 -0.0487280 external PRESSURE = -2.2498281 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 ----------------------------------------------------------------------------------------------- 0.346E+02 0.213E+02 -.151E+02 -.345E+02 -.199E+02 0.152E+02 -.766E-01 -.145E+01 -.128E+00 -.653E-02 0.777E-04 0.677E-02 -.315E+02 -.103E+02 -.259E+02 0.304E+02 0.111E+02 0.247E+02 0.102E+01 -.816E+00 0.126E+01 0.538E-02 -.337E-02 -.333E-02 0.602E+02 0.357E+02 0.606E+02 -.534E+02 -.362E+02 -.541E+02 -.690E+01 0.568E+00 -.643E+01 0.528E-02 0.221E-02 0.317E-02 0.105E+02 -.920E+02 -.993E+02 -.111E+02 0.931E+02 0.102E+03 0.563E+00 -.109E+01 -.219E+01 -.169E-02 -.459E-03 0.867E-03 0.988E+02 -.652E+01 0.234E+02 -.101E+03 0.680E+01 -.234E+02 0.235E+01 -.274E+00 0.460E-01 0.234E-03 -.306E-03 0.886E-03 -.264E+02 0.135E+03 -.129E+02 0.269E+02 -.137E+03 0.131E+02 -.503E+00 0.202E+01 -.198E+00 -.358E-03 -.340E-03 0.392E-03 -.540E+02 0.219E+01 0.120E+03 0.540E+02 -.254E+01 -.122E+03 0.166E-01 0.351E+00 0.207E+01 0.681E-03 -.283E-03 0.361E-03 -.861E+02 -.600E+02 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-0.007807 11.68568 5.60741 6.56358 -0.036674 0.003850 0.010827 9.42149 5.08493 4.96384 -0.057312 0.028592 0.001603 4.81391 7.24203 6.51800 -0.002572 -0.008623 -0.004214 2.06266 5.98745 5.97905 -0.015520 0.004375 -0.000833 4.44998 4.23767 6.33607 0.010901 0.006306 0.001724 11.11113 5.38691 4.92758 0.015848 0.001613 -0.002610 13.23069 6.33169 6.91165 -0.007477 0.000047 0.021559 10.73348 4.98540 7.89423 -0.004130 -0.004061 0.000342 5.90865 7.48268 5.28794 0.010075 0.009618 -0.034307 3.92465 8.42738 6.69160 0.012331 -0.003657 -0.002329 5.69118 7.00911 7.69623 0.013410 -0.002715 -0.003418 1.69086 7.43194 5.95542 0.009834 0.004134 -0.000250 1.31941 5.28916 7.06591 0.000927 -0.001720 -0.010348 1.68247 5.36162 4.67592 0.012297 -0.004840 -0.006536 5.38051 3.97187 5.19779 0.005661 -0.009421 0.000567 3.30271 3.28463 6.25423 0.006549 -0.006585 0.000536 5.18996 4.02799 7.61539 0.014811 -0.001648 -0.001036 5.55589 7.72475 4.41545 0.027531 -0.011434 0.032804 11.49312 6.61445 4.16406 -0.009634 -0.003136 -0.000192 11.72532 4.18678 4.28089 -0.019066 -0.001943 0.003182 13.93513 6.57717 5.61329 0.006392 -0.012083 0.006517 14.05800 5.41607 7.74871 -0.010286 0.010814 0.019183 13.10914 7.63529 7.63479 -0.016804 0.007770 -0.005659 9.47996 5.76373 8.12025 -0.012900 -0.008226 -0.003207 11.59223 5.12246 9.11415 -0.015437 0.004498 -0.001522 10.38610 3.54414 7.71578 -0.006748 -0.001313 -0.003623 9.03033 4.23445 4.57182 -0.003094 0.015392 -0.006935 8.71494 5.80460 5.09855 0.013636 -0.019461 -0.004015 ----------------------------------------------------------------------------------- total drift: 0.004213 0.001069 -0.001300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4992408964 eV energy without entropy= -134.5143208252 energy(sigma->0) = -134.50426754 d Force =-0.4772218E-05[-0.599E-05,-0.355E-05] d Energy =-0.5334571E-05 0.562E-06 d Force = 0.3035092E-01[ 0.304E-01, 0.303E-01] d Ewald = 0.3035092E-01-0.421E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.868E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 7.3685 eigenvalue spectrum of G is 28.6800 23.1121 23.1121 9.4371 6.0953 6.0953 3.2567 3.2567 1.7636 1.7636 0.9091 0.9528 0.9528 1.0283 0.1120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 1) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.1898524E-03 (-0.4651844E-03) number of electron 64.0000020 magnetization augmentation part 0.4916453 magnetization free energy = -0.134499429086E+03 energy without entropy= -0.134514512531E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 28( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6826281E-05 (-0.9105578E-05) number of electron 64.0000020 magnetization augmentation part 0.4916453 magnetization free energy = -0.134499435912E+03 energy without entropy= -0.134514520435E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3302 2 -71.9414 3 -72.2344 4 -93.2292 5 -92.8936 6 -93.0056 7 -92.7676 8 -92.6860 9 -92.6286 10 -80.0769 11 -40.0999 12 -40.0507 13 -40.1473 14 -39.9974 15 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45 1.0074 0.00000 46 1.0194 0.00000 47 1.0751 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 13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 0.000 0.000 -7.138 -0.002 -0.001 -9.856 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855 0.001 0.001 -9.856 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.833 -0.021 -0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.531 -3.449 -0.022 0.008 0.009 0.005 -0.004 -0.004 -3.449 1.657 0.030 -0.002 -0.005 -0.004 0.003 0.002 -0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.008 -0.002 0.013 2.060 0.054 -0.008 -0.244 -0.034 0.009 -0.005 0.024 0.054 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.004 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2147.68014 -225.50676 -239.43124 230.52527 -64.09656 11.74891 Hartree 2492.01915 484.41108 446.59350 132.15989 -50.38824 3.41033 E(xc) -230.19978 -230.93087 -230.84533 0.21173 -0.01019 0.11642 Local -5279.62979 -913.57018 -860.50804 -358.74814 115.70708 -9.94015 n-local 108.57106 106.86064 104.67057 1.34324 0.60416 0.26477 augment -20.33070 -20.08875 -20.94315 0.06061 0.19066 -0.27238 Kinetic 773.90723 790.00929 791.74360 -5.35476 -2.01341 -5.39574 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5133994 -3.3462516 -3.2507959 0.1978514 -0.0064974 -0.0678373 in kB -1.8643109 -2.4820780 -2.4112739 0.1467561 -0.0048194 -0.0503182 external PRESSURE = -2.2525543 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 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0.002326 0.008449 9.42114 5.08515 4.96384 -0.054904 0.030881 0.004319 4.81430 7.24198 6.51789 -0.004392 -0.008410 -0.003167 2.06294 5.98746 5.97899 -0.013447 0.004056 -0.000091 4.45034 4.23758 6.33601 0.009250 0.007449 0.002006 11.11081 5.38702 4.92767 0.017269 0.001447 -0.002000 13.23035 6.33171 6.91193 -0.006035 0.000373 0.021519 10.73305 4.98532 7.89427 -0.002801 -0.003668 -0.000815 5.90905 7.48261 5.28786 0.010155 0.010578 -0.035447 3.92508 8.42736 6.69147 0.012264 -0.003829 -0.002327 5.69163 7.00900 7.69606 0.013130 -0.002540 -0.003236 1.69123 7.43196 5.95543 0.009555 0.004430 -0.000580 1.31936 5.28923 7.06559 0.001197 -0.002188 -0.009367 1.68289 5.36157 4.67583 0.012093 -0.004408 -0.006374 5.38081 3.97153 5.19776 0.005860 -0.009060 -0.000035 3.30306 3.28456 6.25425 0.006585 -0.006526 0.000668 5.19045 4.02804 7.61527 0.014673 -0.001816 -0.000876 5.55640 7.72471 4.41532 0.027034 -0.011408 0.033152 11.49297 6.61443 4.16400 -0.009640 -0.003051 0.000123 11.72478 4.18673 4.28114 -0.018760 -0.001921 0.002827 13.93523 6.57674 5.61376 0.006033 -0.011517 0.005690 14.05778 5.41650 7.74938 -0.011254 0.010436 0.018767 13.10861 7.63550 7.63468 -0.016598 0.007940 -0.005750 9.47935 5.76340 8.12023 -0.012845 -0.007711 -0.003432 11.59169 5.12256 9.11421 -0.015266 0.004096 -0.001132 10.38584 3.54403 7.71561 -0.006638 -0.001149 -0.003468 9.03011 4.23482 4.57152 -0.004496 0.012396 -0.007884 8.71455 5.80479 5.09852 0.014492 -0.019830 -0.004098 ----------------------------------------------------------------------------------- total drift: 0.006027 0.000007 0.000766 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4994359122 eV energy without entropy= -134.5145204351 energy(sigma->0) = -134.50446409 d Force = 0.1922344E-03[ 0.188E-03, 0.196E-03] d Energy = 0.1950158E-03-0.278E-05 d Force =-0.1719887E-02[-0.173E-02,-0.171E-02] d Ewald =-0.1719848E-02-0.383E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.838E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.8633 eigenvalue spectrum of G is 30.3143 17.2313 17.2313 9.1534 7.4601 7.4601 2.8069 2.8069 1.6684 1.6684 0.8885 1.5668 1.5668 0.0850 1.0414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5794928E-03 (-0.5385302E-02) number of electron 64.0000019 magnetization augmentation part 0.4914606 magnetization free energy = -0.134500008579E+03 energy without entropy= -0.134515138600E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 2) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.7033134E-04 (-0.1041744E-03) number of electron 64.0000019 magnetization augmentation part 0.4916170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 1.0842 free energy = -0.134500078910E+03 energy without entropy= -0.134515185317E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 3) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) : 0.1129297E-04 (-0.2106315E-05) number of electron 64.0000019 magnetization augmentation part 0.4916623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7296 1.0133 2.4460 free energy = -0.134500067617E+03 energy without entropy= -0.134515175207E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 29( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2103703E-05 (-0.3127700E-05) number of electron 64.0000019 magnetization augmentation part 0.4916623 magnetization free energy = -0.134500065513E+03 energy without entropy= -0.134515200772E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3320 2 -71.9421 3 -72.2329 4 -93.2306 5 -92.8925 6 -93.0067 7 -92.7668 8 -92.6855 9 -92.6300 10 -80.0741 11 -40.1027 12 -40.0493 13 -40.1474 14 -39.9980 15 -40.0116 16 -40.1294 17 -40.2620 18 -40.1550 19 -44.4092 20 -39.6807 21 -39.7085 22 -39.9902 23 -39.8229 24 -39.8204 25 -39.7420 26 -39.8016 27 -39.7868 28 -42.9376 29 -42.8409 E-fermi : -5.0847 XC(G=0): -1.8795 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4412 2.00000 2 -20.4001 2.00000 3 -20.1026 2.00000 4 -19.6224 2.00000 5 -13.4839 2.00000 6 -12.9871 2.00000 7 -12.7970 2.00000 8 -12.6906 2.00000 9 -12.1377 2.00000 10 -11.4136 2.00000 11 -11.2462 2.00000 12 -10.7066 2.00000 13 -9.4070 2.00000 14 -9.2740 2.00000 15 -9.0528 2.00000 16 -8.8895 2.00000 17 -8.6694 2.00000 18 -8.4481 2.00000 19 -8.1456 2.00000 20 -8.0438 2.00000 21 -7.7953 2.00000 22 -7.6411 2.00000 23 -7.4110 2.00000 24 -7.3128 2.00000 25 -7.2707 2.00000 26 -7.2131 2.00000 27 -7.1345 2.00000 28 -6.9680 2.00000 29 -6.8030 2.00000 30 -5.7737 2.00001 31 -5.5038 2.01160 32 -5.2482 1.98878 33 -0.5713 -0.00000 34 -0.2955 -0.00000 35 -0.0430 -0.00000 36 0.0438 -0.00000 37 0.1351 -0.00000 38 0.4376 0.00000 39 0.5107 0.00000 40 0.6593 0.00000 41 0.7154 0.00000 42 0.8011 0.00000 43 0.8668 0.00000 44 0.9407 0.00000 45 1.0560 0.00000 46 1.1434 0.00000 47 1.1985 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.4411 2.00000 2 -20.4001 2.00000 3 -20.1025 2.00000 4 -19.6224 2.00000 5 -13.4838 2.00000 6 -12.9870 2.00000 7 -12.7970 2.00000 8 -12.6906 2.00000 9 -12.1376 2.00000 10 -11.4133 2.00000 11 -11.2460 2.00000 12 -10.7065 2.00000 13 -9.4069 2.00000 14 -9.2739 2.00000 15 -9.0528 2.00000 16 -8.8894 2.00000 17 -8.6693 2.00000 18 -8.4480 2.00000 19 -8.1455 2.00000 20 -8.0437 2.00000 21 -7.7953 2.00000 22 -7.6411 2.00000 23 -7.4108 2.00000 24 -7.3127 2.00000 25 -7.2707 2.00000 26 -7.2130 2.00000 27 -7.1343 2.00000 28 -6.9678 2.00000 29 -6.8030 2.00000 30 -5.7735 2.00001 31 -5.5035 2.01166 32 -5.2480 1.98840 33 -0.5753 -0.00000 34 -0.2144 -0.00000 35 -0.0376 -0.00000 36 0.0754 -0.00000 37 0.1280 -0.00000 38 0.4484 0.00000 39 0.4892 0.00000 40 0.6616 0.00000 41 0.7410 0.00000 42 0.7962 0.00000 43 0.8935 0.00000 44 0.9357 0.00000 45 0.9657 0.00000 46 1.0177 0.00000 47 1.1210 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4411 2.00000 2 -20.4000 2.00000 3 -20.1025 2.00000 4 -19.6224 2.00000 5 -13.4837 2.00000 6 -12.9870 2.00000 7 -12.7969 2.00000 8 -12.6906 2.00000 9 -12.1376 2.00000 10 -11.4135 2.00000 11 -11.2461 2.00000 12 -10.7065 2.00000 13 -9.4069 2.00000 14 -9.2740 2.00000 15 -9.0528 2.00000 16 -8.8894 2.00000 17 -8.6693 2.00000 18 -8.4480 2.00000 19 -8.1456 2.00000 20 -8.0437 2.00000 21 -7.7952 2.00000 22 -7.6411 2.00000 23 -7.4109 2.00000 24 -7.3128 2.00000 25 -7.2708 2.00000 26 -7.2131 2.00000 27 -7.1344 2.00000 28 -6.9679 2.00000 29 -6.8029 2.00000 30 -5.7733 2.00001 31 -5.5033 2.01171 32 -5.2480 1.98825 33 -0.5784 -0.00000 34 -0.2757 -0.00000 35 0.0061 -0.00000 36 0.0916 -0.00000 37 0.1602 -0.00000 38 0.3647 0.00000 39 0.5402 0.00000 40 0.6000 0.00000 41 0.6945 0.00000 42 0.7539 0.00000 43 0.8826 0.00000 44 0.9790 0.00000 45 1.0285 0.00000 46 1.1501 0.00000 47 1.1753 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4410 2.00000 2 -20.4000 2.00000 3 -20.1025 2.00000 4 -19.6223 2.00000 5 -13.4837 2.00000 6 -12.9870 2.00000 7 -12.7968 2.00000 8 -12.6906 2.00000 9 -12.1376 2.00000 10 -11.4132 2.00000 11 -11.2459 2.00000 12 -10.7063 2.00000 13 -9.4068 2.00000 14 -9.2738 2.00000 15 -9.0527 2.00000 16 -8.8893 2.00000 17 -8.6692 2.00000 18 -8.4480 2.00000 19 -8.1454 2.00000 20 -8.0436 2.00000 21 -7.7953 2.00000 22 -7.6411 2.00000 23 -7.4107 2.00000 24 -7.3127 2.00000 25 -7.2707 2.00000 26 -7.2131 2.00000 27 -7.1343 2.00000 28 -6.9678 2.00000 29 -6.8029 2.00000 30 -5.7733 2.00001 31 -5.5032 2.01173 32 -5.2478 1.98784 33 -0.5816 -0.00000 34 -0.2073 -0.00000 35 0.0029 -0.00000 36 0.0996 -0.00000 37 0.2214 -0.00000 38 0.4130 0.00000 39 0.5012 0.00000 40 0.6137 0.00000 41 0.6751 0.00000 42 0.8280 0.00000 43 0.8522 0.00000 44 0.9424 0.00000 45 1.0086 0.00000 46 1.0182 0.00000 47 1.0760 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.529 -3.448 -0.022 0.008 0.006 0.005 -0.004 -0.003 -3.448 1.656 0.030 -0.002 -0.003 -0.004 0.003 0.002 -0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.008 -0.002 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.006 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2147.45551 -225.54483 -239.14386 230.24042 -64.00863 11.95204 Hartree 2491.82082 484.46557 446.73587 131.93556 -50.41525 3.50270 E(xc) -230.20098 -230.93070 -230.84386 0.21207 -0.01002 0.11637 Local -5279.22589 -913.62392 -860.89488 -358.24191 115.66522 -10.22222 n-local 108.58968 106.86497 104.66213 1.33540 0.61747 0.26510 augment -20.33184 -20.08829 -20.94448 0.06079 0.18925 -0.27220 Kinetic 773.89536 790.02660 791.69555 -5.35186 -2.05333 -5.40255 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5280518 -3.3613008 -3.2642429 0.1904569 -0.0152865 -0.0607552 in kB -1.8751793 -2.4932407 -2.4212482 0.1412712 -0.0113387 -0.0450651 external PRESSURE = -2.2632227 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 ----------------------------------------------------------------------------------------------- 0.347E+02 0.214E+02 -.152E+02 -.345E+02 -.199E+02 0.153E+02 -.771E-01 -.144E+01 -.158E+00 0.560E-02 -.521E-04 0.197E-02 -.316E+02 -.102E+02 -.259E+02 0.306E+02 0.110E+02 0.246E+02 0.101E+01 -.797E+00 0.127E+01 -.672E-02 0.950E-03 -.786E-03 0.602E+02 0.357E+02 0.605E+02 -.534E+02 -.363E+02 -.540E+02 -.689E+01 0.592E+00 -.650E+01 -.470E-02 0.610E-02 0.323E-02 0.105E+02 -.920E+02 -.992E+02 -.111E+02 0.931E+02 0.101E+03 0.576E+00 -.110E+01 -.220E+01 0.213E-02 -.117E-02 -.615E-03 0.989E+02 -.656E+01 0.234E+02 -.101E+03 0.683E+01 -.235E+02 0.235E+01 -.270E+00 0.302E-01 0.857E-03 0.706E-04 0.413E-04 -.263E+02 0.135E+03 -.129E+02 0.268E+02 -.137E+03 0.131E+02 -.510E+00 0.203E+01 -.205E+00 0.187E-02 0.793E-03 0.132E-03 -.541E+02 0.212E+01 0.120E+03 0.541E+02 -.249E+01 -.122E+03 0.126E-01 0.370E+00 0.207E+01 -.395E-03 0.125E-02 0.135E-02 -.862E+02 -.600E+02 -.364E+02 0.880E+02 0.603E+02 0.368E+02 -.184E+01 -.288E+00 -.401E+00 -.156E-02 0.812E-03 0.108E-02 0.445E+02 0.490E+02 -.123E+03 -.450E+02 -.497E+02 0.125E+03 0.530E+00 0.641E+00 -.235E+01 -.999E-03 0.956E-03 -.107E-02 -.114E+03 -.950E+02 0.779E+02 0.149E+03 0.898E+02 -.648E+02 -.353E+02 0.525E+01 -.131E+02 0.159E-01 0.770E-03 -.773E-02 0.197E+02 -.457E+02 -.140E+02 -.215E+02 0.482E+02 0.144E+02 0.185E+01 -.249E+01 -.381E+00 0.230E-03 0.371E-04 0.384E-04 -.205E+02 -.691E+01 -.456E+02 0.224E+02 0.643E+01 0.482E+02 -.187E+01 0.479E+00 -.252E+01 0.360E-03 -.226E-03 -.915E-04 0.182E+02 -.383E+02 0.421E+01 -.190E+02 0.413E+02 -.426E+01 0.801E+00 -.298E+01 0.487E-01 0.210E-03 0.242E-04 0.985E-05 0.183E+02 0.180E+02 -.269E+02 -.199E+02 -.194E+02 0.291E+02 0.157E+01 0.146E+01 -.226E+01 0.360E-03 0.807E-04 -.870E-04 0.161E+02 0.151E+02 0.383E+02 -.169E+02 -.164E+02 -.410E+02 0.805E+00 0.127E+01 0.266E+01 0.285E-03 -.128E-04 0.599E-05 -.176E+02 0.263E+02 0.282E+02 0.195E+02 -.269E+02 -.305E+02 -.190E+01 0.549E+00 0.234E+01 0.435E-03 -.605E-05 0.423E-04 0.207E+02 0.408E+02 0.361E+00 -.231E+02 -.428E+02 -.519E+00 0.234E+01 0.200E+01 0.159E+00 0.360E-03 -.165E-03 -.172E-04 -.156E+02 0.226E+02 -.360E+02 0.172E+02 -.230E+02 0.386E+02 -.153E+01 0.439E+00 -.265E+01 0.368E-03 0.118E-03 -.150E-03 0.234E+02 -.359E+02 0.961E+02 -.261E+02 0.379E+02 -.104E+03 0.275E+01 -.206E+01 0.750E+01 0.157E-02 -.395E-03 0.106E-02 -.113E+02 -.336E+02 0.358E+02 0.120E+02 0.361E+02 -.374E+02 -.778E+00 -.251E+01 0.159E+01 -.434E-03 0.163E-03 0.703E-04 -.203E+02 0.356E+02 0.310E+02 0.216E+02 -.381E+02 -.323E+02 -.128E+01 0.245E+01 0.133E+01 -.194E-03 0.127E-03 0.663E-04 -.189E+02 -.149E+02 0.282E+02 0.203E+02 0.154E+02 -.308E+02 -.142E+01 -.519E+00 0.261E+01 -.308E-03 0.195E-03 0.152E-03 -.222E+02 0.181E+02 -.279E+02 0.240E+02 -.200E+02 0.297E+02 -.171E+01 0.189E+01 -.173E+01 -.350E-03 0.232E-03 0.239E-03 -.435E+01 -.403E+02 -.224E+02 0.409E+01 0.430E+02 0.239E+02 0.241E+00 -.266E+01 -.147E+01 -.348E-03 -.312E-04 0.216E-03 0.280E+02 -.151E+02 -.259E+02 -.305E+02 0.167E+02 0.264E+02 0.258E+01 -.159E+01 -.462E+00 -.316E-03 0.672E-04 -.112E-03 -.124E+02 0.373E+01 -.446E+02 0.141E+02 -.348E+01 0.471E+02 -.170E+01 -.250E+00 -.249E+01 -.151E-03 0.178E-03 0.151E-03 0.887E+01 0.443E+02 -.134E+02 -.959E+01 -.472E+02 0.131E+02 0.718E+00 0.295E+01 0.364E+00 -.355E-03 0.127E-03 -.130E-04 0.331E+02 0.703E+02 0.388E+02 -.359E+02 -.763E+02 -.416E+02 0.279E+01 0.611E+01 0.278E+01 -.749E-03 0.606E-04 -.506E-04 0.508E+02 -.478E+02 0.125E+01 -.558E+02 0.529E+02 -.260E+00 0.504E+01 -.511E+01 -.998E+00 -.302E-03 0.369E-03 0.175E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.443E+01 0.151E+02 0.213E-13 -.107E-12 -.757E-13 -.309E+02 0.442E+01 -.151E+02 0.126E-01 0.114E-01 -.702E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.78837 5.86175 6.26515 0.064906 -0.000027 -0.011171 11.68441 5.60738 6.56363 -0.039201 0.004524 0.019653 9.42015 5.08574 4.96426 -0.063821 0.022738 -0.002584 4.81558 7.24193 6.51746 0.004280 -0.012029 -0.005158 2.06458 5.98767 5.97889 -0.023254 0.000698 -0.011241 4.45166 4.23740 6.33588 0.005919 0.006794 0.002840 11.10993 5.38734 4.92779 0.010250 0.002328 -0.002946 13.22878 6.33197 6.91305 0.002275 0.000371 0.016050 10.73171 4.98521 7.89425 -0.003589 -0.006512 -0.005253 5.91035 7.48273 5.28714 0.001459 0.005046 -0.020663 3.92637 8.42706 6.69144 0.011110 -0.001207 -0.002637 5.69308 7.00870 7.69569 0.012205 -0.001264 -0.006415 1.69264 7.43211 5.95557 0.010318 0.004864 -0.001297 1.32021 5.28928 7.06436 -0.001590 -0.004643 -0.002729 1.68439 5.36134 4.67545 0.014781 0.000202 -0.001552 5.38185 3.97020 5.19759 0.004672 -0.005864 0.000056 3.30420 3.28440 6.25448 0.007710 -0.004950 0.001263 5.19207 4.02815 7.61493 0.015010 -0.001807 -0.000068 5.55818 7.72447 4.41445 0.023054 -0.009354 0.027582 11.49246 6.61434 4.16365 -0.008450 -0.002668 0.000697 11.72274 4.18663 4.28195 -0.014535 -0.006824 -0.001581 13.93568 6.57494 5.61547 0.004491 -0.009973 0.006236 14.05565 5.41781 7.75207 -0.011021 0.009054 0.020727 13.10661 7.63649 7.63411 -0.017318 0.010277 -0.005028 9.47728 5.76236 8.12018 -0.009871 -0.007805 -0.004637 11.59003 5.12307 9.11429 -0.014846 0.003974 -0.001061 10.38514 3.54361 7.71512 -0.005161 0.002283 -0.001908 9.02892 4.23599 4.57000 0.001917 0.024293 -0.002578 8.71351 5.80557 5.09872 0.018298 -0.022521 -0.004600 ----------------------------------------------------------------------------------- total drift: 0.002673 -0.004076 0.000948 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5000655134 eV energy without entropy= -134.5152007719 energy(sigma->0) = -134.50511060 d Force = 0.6150663E-03[ 0.578E-03, 0.653E-03] d Energy = 0.6296012E-03-0.145E-04 d Force =-0.2467724E-01[-0.247E-01,-0.247E-01] d Ewald =-0.2467720E-01-0.453E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.901E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.1980 eigenvalue spectrum of G is 33.4605 12.0090 10.6311 10.6311 6.3361 6.3361 2.3933 2.3933 2.8725 0.8892 1.3185 1.3185 0.1864 1.0971 1.0971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 1) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.1790679E-03 (-0.6490528E-03) number of electron 64.0000018 magnetization augmentation part 0.4915195 magnetization free energy = -0.134500246685E+03 energy without entropy= -0.134515367146E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 2) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.8413500E-05 (-0.1242926E-04) number of electron 64.0000018 magnetization augmentation part 0.4916128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0196 1.0196 free energy = -0.134500255099E+03 energy without entropy= -0.134515367875E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 30( 3) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. 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-10.7066 2.00000 13 -9.4068 2.00000 14 -9.2740 2.00000 15 -9.0530 2.00000 16 -8.8896 2.00000 17 -8.6698 2.00000 18 -8.4477 2.00000 19 -8.1458 2.00000 20 -8.0439 2.00000 21 -7.7955 2.00000 22 -7.6406 2.00000 23 -7.4106 2.00000 24 -7.3128 2.00000 25 -7.2708 2.00000 26 -7.2131 2.00000 27 -7.1345 2.00000 28 -6.9677 2.00000 29 -6.8037 2.00000 30 -5.7735 2.00001 31 -5.5038 2.01168 32 -5.2482 1.98789 33 -0.5817 -0.00000 34 -0.2075 -0.00000 35 0.0028 -0.00000 36 0.0997 -0.00000 37 0.2217 -0.00000 38 0.4128 0.00000 39 0.5012 0.00000 40 0.6137 0.00000 41 0.6751 0.00000 42 0.8278 0.00000 43 0.8525 0.00000 44 0.9429 0.00000 45 1.0090 0.00000 46 1.0179 0.00000 47 1.0760 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 13.787 16.553 0.000 -0.000 -0.000 0.001 -0.000 -0.000 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cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2147.46232 -225.55937 -239.08652 230.12840 -64.03338 11.95734 Hartree 2491.84700 484.48040 446.76502 131.84580 -50.44918 3.51190 E(xc) -230.20032 -230.93009 -230.84267 0.21187 -0.00998 0.11652 Local -5279.26182 -913.62783 -860.96410 -358.04358 115.72429 -10.23400 n-local 108.59020 106.86290 104.65716 1.33627 0.62173 0.26359 augment -20.33081 -20.08697 -20.94386 0.06078 0.18930 -0.27188 Kinetic 773.90430 790.04310 791.69504 -5.34656 -2.06003 -5.40550 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5198589 -3.3485685 -3.2506288 0.1929835 -0.0172474 -0.0620354 in kB -1.8691022 -2.4837965 -2.4111499 0.1431453 -0.0127933 -0.0460147 external PRESSURE = -2.2546829 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 ----------------------------------------------------------------------------------------------- 0.347E+02 0.213E+02 -.152E+02 -.346E+02 -.199E+02 0.154E+02 -.686E-01 -.144E+01 -.175E+00 -.521E-02 0.327E-02 -.689E-02 -.317E+02 -.102E+02 -.259E+02 0.306E+02 0.110E+02 0.246E+02 0.997E+00 -.783E+00 0.127E+01 0.321E-02 0.599E-02 -.400E-02 0.602E+02 0.357E+02 0.604E+02 -.534E+02 -.363E+02 -.539E+02 -.689E+01 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0.610E+01 0.278E+01 0.369E-03 -.355E-03 -.763E-03 0.508E+02 -.478E+02 0.128E+01 -.558E+02 0.529E+02 -.287E+00 0.504E+01 -.511E+01 -.996E+00 0.499E-04 0.515E-03 -.712E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.450E+01 0.152E+02 0.107E-12 0.639E-13 0.226E-13 -.308E+02 0.447E+01 -.152E+02 -.372E-02 0.217E-01 -.198E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.78866 5.86164 6.26556 0.067313 0.000902 -0.011487 11.68425 5.60710 6.56380 -0.041715 0.006226 0.018082 9.41986 5.08590 4.96457 -0.069259 0.026597 -0.000026 4.81604 7.24183 6.51733 0.001266 -0.011914 -0.004565 2.06491 5.98775 5.97887 -0.024359 0.001469 -0.010421 4.45203 4.23739 6.33589 0.006642 0.003423 0.002210 11.10953 5.38748 4.92791 0.015002 0.001429 -0.002213 13.22846 6.33209 6.91330 0.002739 -0.000743 0.016776 10.73125 4.98508 7.89418 -0.003543 -0.006384 -0.004073 5.91063 7.48256 5.28688 0.009630 0.006356 -0.027137 3.92679 8.42700 6.69136 0.011989 -0.001889 -0.002919 5.69355 7.00857 7.69545 0.013311 -0.001324 -0.005709 1.69303 7.43227 5.95571 0.010697 0.003722 -0.001943 1.31996 5.28943 7.06390 -0.001350 -0.005023 -0.001512 1.68495 5.36120 4.67556 0.014551 0.000610 -0.003042 5.38217 3.96990 5.19755 0.004041 -0.004899 0.000362 3.30473 3.28421 6.25451 0.007370 -0.004872 0.001651 5.19273 4.02813 7.61479 0.014716 -0.001831 -0.000126 5.55876 7.72450 4.41409 0.023344 -0.010222 0.031163 11.49229 6.61439 4.16366 -0.008898 -0.002939 0.001433 11.72189 4.18649 4.28223 -0.014307 -0.006606 -0.002138 13.93585 6.57434 5.61597 0.003931 -0.008960 0.005028 14.05563 5.41854 7.75273 -0.012601 0.008906 0.021392 13.10593 7.63683 7.63392 -0.017854 0.010341 -0.005402 9.47658 5.76198 8.11994 -0.009859 -0.007790 -0.005056 11.58925 5.12321 9.11447 -0.015754 0.003461 -0.001571 10.38479 3.54349 7.71484 -0.005574 0.001911 -0.001431 9.02879 4.23652 4.56945 0.000366 0.022420 -0.003071 8.71321 5.80580 5.09863 0.018161 -0.022379 -0.004253 ----------------------------------------------------------------------------------- total drift: 0.011435 -0.004332 0.000245 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5002540504 eV energy without entropy= -134.5153778576 energy(sigma->0) = -134.50529532 d Force = 0.1867299E-03[ 0.187E-03, 0.187E-03] d Energy = 0.1885370E-03-0.181E-05 d Force =-0.4960096E-01[-0.495E-01,-0.497E-01] d Ewald =-0.4960097E-01 0.819E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.101E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.9569 eigenvalue spectrum of G is 28.9384 12.5476 12.5476 8.0032 5.7652 5.7652 2.8113 2.8113 2.0801 2.0801 2.2602 1.1328 0.3792 1.0210 1.2102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 1) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) : 0.6431343E-05 (-0.2508399E-04) number of electron 64.0000018 magnetization augmentation part 0.4916063 magnetization free energy = -0.134500248667E+03 energy without entropy= -0.134515386522E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 31( 2) --------------------------------------- eigenvalue-minimisations : 299 total energy-change (2. order) :-0.6723567E-06 (-0.5630347E-06) number of electron 64.0000018 magnetization augmentation part 0.4916063 magnetization free energy = -0.134500249340E+03 energy without entropy= -0.134515382730E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3327 2 -71.9430 3 -72.2329 4 -93.2307 5 -92.8927 6 -93.0062 7 -92.7670 8 -92.6854 9 -92.6295 10 -80.0767 11 -40.1023 12 -40.0499 13 -40.1472 14 -39.9975 15 -40.0120 16 -40.1291 17 -40.2611 18 -40.1547 19 -44.4095 20 -39.6813 21 -39.7081 22 -39.9897 23 -39.8222 24 -39.8208 25 -39.7417 26 -39.8009 27 -39.7863 28 -42.9380 29 -42.8416 E-fermi : -5.0851 XC(G=0): -1.8792 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4424 2.00000 2 -20.4008 2.00000 3 -20.1030 2.00000 4 -19.6228 2.00000 5 -13.4850 2.00000 6 -12.9870 2.00000 7 -12.7971 2.00000 8 -12.6905 2.00000 9 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2147.43447 -225.54788 -239.07408 230.15309 -64.01676 11.96569 Hartree 2491.81281 484.48885 446.77269 131.86046 -50.43873 3.51895 E(xc) -230.20083 -230.93035 -230.84311 0.21197 -0.00997 0.11644 Local -5279.20146 -913.65027 -860.98750 -358.08061 115.70093 -10.25234 n-local 108.59146 106.86234 104.65896 1.33626 0.62102 0.26398 augment -20.33138 -20.08740 -20.94434 0.06066 0.18912 -0.27193 Kinetic 773.90073 790.04133 791.69043 -5.35106 -2.06185 -5.40488 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5249052 -3.3540878 -3.2576616 0.1907640 -0.0162400 -0.0640866 in kB -1.8728453 -2.4878905 -2.4163665 0.1414990 -0.0120460 -0.0475362 external PRESSURE = -2.2590341 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 ----------------------------------------------------------------------------------------------- 0.347E+02 0.213E+02 -.152E+02 -.346E+02 -.199E+02 0.154E+02 -.704E-01 -.144E+01 -.172E+00 0.164E-02 -.496E-03 0.422E-02 -.317E+02 -.102E+02 -.259E+02 0.306E+02 0.110E+02 0.246E+02 0.999E+00 -.784E+00 0.127E+01 -.828E-03 -.249E-02 0.131E-02 0.602E+02 0.357E+02 0.604E+02 -.534E+02 -.363E+02 -.539E+02 -.689E+01 0.607E+00 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0.017436 -0.021792 -0.004185 ----------------------------------------------------------------------------------- total drift: 0.011490 -0.003506 -0.000466 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5002493395 eV energy without entropy= -134.5153827305 energy(sigma->0) = -134.50529380 d Force =-0.4992141E-05[-0.503E-05,-0.496E-05] d Energy =-0.4710880E-05-0.281E-06 d Force = 0.3900770E-02[ 0.391E-02, 0.390E-02] d Ewald = 0.3900770E-02 0.111E-10 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.979E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.5449 eigenvalue spectrum of G is 27.0689 11.7752 9.0911 9.0911 6.7327 6.7327 1.9824 1.9824 1.0059 2.1936 2.1936 0.6830 0.6830 0.9789 0.9789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8988191E-03 (-0.9292642E-02) number of electron 64.0000019 magnetization augmentation part 0.4918407 magnetization free energy = -0.134499349848E+03 energy without entropy= -0.134514496005E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 2) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1499828E-03 (-0.1924351E-03) number of electron 64.0000019 magnetization augmentation part 0.4916777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 0.9473 free energy = -0.134499499831E+03 energy without entropy= -0.134514684541E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 3) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) : 0.1581940E-04 (-0.3652265E-05) number of electron 64.0000019 magnetization augmentation part 0.4916125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 1.0345 2.2905 free energy = -0.134499484011E+03 energy without entropy= -0.134514654135E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 32( 4) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.5446734E-05 (-0.5381145E-05) number of electron 64.0000019 magnetization augmentation part 0.4916125 magnetization free energy = -0.134499478565E+03 energy without entropy= -0.134514602848E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3313 2 -71.9425 3 -72.2341 4 -93.2294 5 -92.8919 6 -93.0070 7 -92.7660 8 -92.6851 9 -92.6308 10 -80.0805 11 -40.1009 12 -40.0499 13 -40.1472 14 -39.9984 15 -40.0114 16 -40.1292 17 -40.2619 18 -40.1544 19 -44.4107 20 -39.6802 21 -39.7070 22 -39.9902 23 -39.8230 24 -39.8210 25 -39.7426 26 -39.8017 27 -39.7885 28 -42.9373 29 -42.8423 E-fermi : -5.0846 XC(G=0): -1.8801 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4451 2.00000 2 -20.4005 2.00000 3 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---------------------------------------- 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 2147.99408 -225.71700 -239.47229 230.44655 -64.08150 11.77010 Hartree 2492.22450 484.31898 446.55459 132.10653 -50.40748 3.38626 E(xc) -230.20054 -230.93129 -230.84468 0.21162 -0.01043 0.11592 Local -5280.15422 -913.28659 -860.40311 -358.61963 115.70193 -9.94217 n-local 108.59047 106.85902 104.65267 1.34246 0.61393 0.27447 augment -20.32955 -20.08716 -20.94204 0.06063 0.19085 -0.27206 Kinetic 773.90823 790.03367 791.74381 -5.35078 -2.02150 -5.39427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.4977373 -3.3410742 -3.2417606 0.1973676 -0.0142058 -0.0617479 in kB -1.8526936 -2.4782377 -2.4045719 0.1463971 -0.0105372 -0.0458015 external PRESSURE = 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0.000512 -0.002166 9.03034 4.23513 4.57076 0.000043 0.022321 -0.003008 8.71410 5.80494 5.09823 0.019388 -0.023088 -0.004123 ----------------------------------------------------------------------------------- total drift: 0.014931 0.004447 -0.001419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4994785647 eV energy without entropy= -134.5146028478 energy(sigma->0) = -134.50451999 d Force =-0.7949764E-03[-0.842E-03,-0.748E-03] d Energy =-0.7707748E-03-0.242E-04 d Force = 0.7735130E-02[ 0.733E-02, 0.814E-02] d Ewald = 0.7735254E-02-0.124E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.118E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.8792 eigenvalue spectrum of G is 13.6033 11.2389 11.2389 10.9729 6.1690 6.1690 4.0447 1.9896 1.9896 1.1307 0.6777 0.6777 1.1325 1.1325 1.0208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 1) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.1334163E-03 (-0.1099758E-02) number of electron 64.0000019 magnetization augmentation part 0.4917684 magnetization free energy = -0.134499617428E+03 energy without entropy= -0.134514740976E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1486796E-04 (-0.1962313E-04) number of electron 64.0000019 magnetization augmentation part 0.4917236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8413 0.8413 free energy = -0.134499632296E+03 energy without entropy= -0.134514754432E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 33( 3) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1748171E-05 (-0.3298065E-06) number of electron 64.0000019 magnetization augmentation part 0.4917236 magnetization free energy = -0.134499630548E+03 energy without entropy= -0.134514753350E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test 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-134.4996305475 eV energy without entropy= -134.5147533502 energy(sigma->0) = -134.50467148 d Force = 0.1573167E-03[ 0.151E-03, 0.164E-03] d Energy = 0.1519828E-03 0.533E-05 d Force = 0.5016146E-01[ 0.503E-01, 0.500E-01] d Ewald = 0.5016150E-01-0.419E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.109E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.5318 eigenvalue spectrum of G is 12.1654 12.1654 8.9769 8.9769 8.9153 4.0674 4.0674 1.1682 1.1682 1.6105 1.3948 1.3948 1.0287 0.1330 0.7449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.6595699E-03 (-0.5028046E-02) number of electron 64.0000021 magnetization augmentation part 0.4918519 magnetization free energy = -0.134498972726E+03 energy without entropy= -0.134514104610E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 2) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.8404204E-04 (-0.1071406E-03) number of electron 64.0000021 magnetization augmentation part 0.4917161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 0.9180 free energy = -0.134499056768E+03 energy without entropy= -0.134514225478E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 34( 3) --------------------------------------- eigenvalue-minimisations : 346 total energy-change (2. order) : 0.9789027E-05 (-0.1826857E-05) number of electron 64.0000021 magnetization augmentation part 0.4917161 magnetization free energy = -0.134499046979E+03 energy without entropy= -0.134514203265E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3321 2 -71.9433 3 -72.2315 4 -93.2287 5 -92.8923 6 -93.0070 7 -92.7660 8 -92.6858 9 -92.6310 10 -80.0739 11 -40.1027 12 -40.0485 13 -40.1476 14 -40.0010 15 -40.0125 16 -40.1277 17 -40.2637 18 -40.1535 19 -44.4083 20 -39.6804 21 -39.7081 22 -39.9927 23 -39.8243 24 -39.8198 25 -39.7408 26 -39.8035 27 -39.7881 28 -42.9375 29 -42.8388 E-fermi : -5.0841 XC(G=0): -1.8789 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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------------------------ 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 2148.06573 -225.75484 -239.58598 230.71492 -63.99148 11.68455 Hartree 2492.22042 484.24937 446.50048 132.28876 -50.31745 3.34720 E(xc) -230.20306 -230.93323 -230.84780 0.21162 -0.01062 0.11531 Local -5280.22829 -913.17167 -860.25966 -359.05344 115.51880 -9.84659 n-local 108.59289 106.85552 104.65792 1.34704 0.61203 0.27736 augment -20.33048 -20.08908 -20.94323 0.06008 0.19056 -0.27165 Kinetic 773.89858 790.01526 791.74903 -5.36617 -2.01410 -5.37493 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5149086 -3.3593713 -3.2599535 0.2027976 -0.0122585 -0.0687492 in kB -1.8654304 -2.4918095 -2.4180665 0.1504249 -0.0090927 -0.0509946 external PRESSURE = -2.2584355 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 ----------------------------------------------------------------------------------------------- 0.346E+02 0.214E+02 -.151E+02 -.344E+02 -.199E+02 0.152E+02 -.697E-01 -.145E+01 -.119E+00 0.279E-01 -.639E-02 -.523E-02 -.314E+02 -.102E+02 -.260E+02 0.304E+02 0.110E+02 0.247E+02 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0.003617 -0.000579 10.38601 3.54403 7.71552 -0.004829 0.001048 -0.002635 9.03102 4.23415 4.57156 0.000779 0.021114 -0.003745 8.71461 5.80429 5.09817 0.019231 -0.021991 -0.004132 ----------------------------------------------------------------------------------- total drift: 0.002424 0.006266 -0.001896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4990469788 eV energy without entropy= -134.5142032652 energy(sigma->0) = -134.50409907 d Force =-0.5779067E-03[-0.578E-03,-0.578E-03] d Energy =-0.5835687E-03 0.566E-05 d Force = 0.2970665E-01[ 0.295E-01, 0.299E-01] d Ewald = 0.2970661E-01 0.479E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.998E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.8497 eigenvalue spectrum of G is 13.0014 9.5382 9.5382 5.1219 5.1219 2.8543 2.8543 2.9712 1.5490 1.5490 0.9934 0.9934 0.9748 0.6492 0.0352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9264610E-03 (-0.6786237E-01) number of electron 64.0000020 magnetization augmentation part 0.4915356 magnetization free energy = -0.134499983229E+03 energy without entropy= -0.134515070414E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 2) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1119076E-02 (-0.1408980E-02) number of electron 64.0000020 magnetization augmentation part 0.4922705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 0.8936 free energy = -0.134501102304E+03 energy without entropy= -0.134516113859E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 3) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.1233939E-03 (-0.2605094E-04) number of electron 64.0000020 magnetization augmentation part 0.4922512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6125 1.0126 2.2123 free energy = -0.134500978911E+03 energy without entropy= -0.134516036498E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 4) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.3316232E-04 (-0.5238845E-04) number of electron 64.0000020 magnetization augmentation part 0.4915960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.1678 0.9690 0.7876 free energy = -0.134500945748E+03 energy without entropy= -0.134516141751E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1058937E-05 (-0.1152062E-04) number of electron 64.0000020 magnetization augmentation part 0.4916162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 2.3473 0.8428 0.9845 0.9845 free energy = -0.134500944689E+03 energy without entropy= -0.134516123846E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 35( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1806923E-05 (-0.4761081E-05) number of electron 64.0000020 magnetization augmentation part 0.4916162 magnetization free energy = -0.134500942882E+03 energy without entropy= -0.134516086835E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3316 2 -71.9431 3 -72.2322 4 -93.2282 5 -92.8932 6 -93.0073 7 -92.7655 8 -92.6859 9 -92.6331 10 -80.0788 11 -40.1002 12 -40.0476 13 -40.1480 14 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791.68980 -5.39975 -2.13250 -5.36359 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5262515 -3.3264336 -3.2428842 0.1899886 -0.0176937 -0.0895381 in kB -1.8738439 -2.4673780 -2.4054053 0.1409238 -0.0131243 -0.0664148 external PRESSURE = -2.2488758 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 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-0.006504 0.026765 9.41852 5.08755 4.96052 -0.057032 0.016022 0.005167 4.81723 7.24205 6.51721 -0.006477 -0.011976 0.007491 2.06602 5.98754 5.97788 -0.019139 -0.000247 -0.016831 4.45305 4.23768 6.33516 0.005501 0.001204 0.002733 11.10857 5.38774 4.92798 0.005806 0.006543 -0.008684 13.22675 6.33186 6.91522 0.002520 0.000661 0.011627 10.72972 4.98493 7.89460 0.007627 0.001881 -0.010568 5.91214 7.48422 5.28862 0.037350 0.007611 -0.036065 3.92814 8.42711 6.69132 0.007961 -0.000609 -0.000040 5.69488 7.00833 7.69557 0.006291 -0.002268 -0.008105 1.69474 7.43191 5.95508 0.006291 0.007524 -0.000895 1.32233 5.28842 7.06337 -0.002312 -0.003707 -0.001932 1.68623 5.36145 4.67420 0.011236 0.000522 -0.000199 5.38334 3.96741 5.19755 0.003564 -0.003465 0.000408 3.30495 3.28514 6.25456 0.009034 -0.003323 0.002000 5.19347 4.02887 7.61466 0.010728 0.001233 -0.004091 5.56156 7.72342 4.41476 0.020380 -0.007541 0.023596 11.49161 6.61347 4.16260 -0.005073 0.002324 0.000888 11.72156 4.18669 4.28299 -0.015734 -0.008509 0.000123 13.93609 6.57273 5.61846 0.003128 -0.010079 0.007364 14.05154 5.41775 7.75636 -0.011053 0.008423 0.020566 13.10436 7.63731 7.63425 -0.016163 0.011658 -0.003048 9.47481 5.76084 8.12198 -0.011721 -0.008304 -0.006712 11.58928 5.12389 9.11373 -0.018460 0.001692 -0.000483 10.38488 3.54307 7.71505 -0.006545 0.000848 -0.003230 9.02713 4.23678 4.56885 0.000763 0.021630 -0.003062 8.71138 5.80583 5.09898 0.013693 -0.014718 -0.004862 ----------------------------------------------------------------------------------- total drift: 0.016500 -0.005539 0.006320 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5009428824 eV energy without entropy= -134.5160868354 energy(sigma->0) = -134.50599087 d Force = 0.1910272E-02[ 0.185E-02, 0.197E-02] d Energy = 0.1895904E-02 0.144E-04 d Force = 0.3695930E-01[ 0.365E-01, 0.374E-01] d Ewald = 0.3695749E-01 0.181E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.100E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.7259 eigenvalue spectrum of G is 11.3234 7.1420 7.1420 6.8579 6.8579 5.3762 1.8709 1.8709 1.5665 1.5665 1.2047 1.2047 0.0424 0.9317 0.9317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4361484E-03 (-0.6279612E-02) number of electron 64.0000020 magnetization augmentation part 0.4918925 magnetization free energy = -0.134501380838E+03 energy without entropy= -0.134516500781E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 2) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.1029302E-03 (-0.1279669E-03) number of electron 64.0000020 magnetization augmentation part 0.4920499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 0.9352 free energy = -0.134501483768E+03 energy without entropy= -0.134516580581E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 36( 3) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.8948339E-05 (-0.2200147E-05) number of electron 64.0000020 magnetization augmentation part 0.4920499 magnetization free energy = -0.134501474820E+03 energy without entropy= -0.134516584649E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3332 2 -71.9431 3 -72.2338 4 -93.2289 5 -92.8934 6 -93.0079 7 -92.7654 8 -92.6856 9 -92.6333 10 -80.0782 11 -40.0981 12 -40.0498 13 -40.1468 14 -39.9984 15 -40.0104 16 -40.1311 17 -40.2599 18 -40.1552 19 -44.4151 20 -39.6775 21 -39.7057 22 -39.9848 23 -39.8232 24 -39.8213 25 -39.7481 26 -39.8024 27 -39.7933 28 -42.9398 29 -42.8447 E-fermi : -5.0844 XC(G=0): -1.8709 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4470 2.00000 2 -20.3997 2.00000 3 -20.1032 2.00000 4 -19.6225 2.00000 5 -13.4890 2.00000 6 -12.9858 2.00000 7 -12.7991 2.00000 8 -12.6894 2.00000 9 -12.1415 2.00000 10 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2146.45488 -225.26325 -238.54676 230.17311 -63.37085 12.28815 Hartree 2490.83004 484.83058 447.22098 131.65395 -50.12713 3.83748 E(xc) -230.20266 -230.93292 -230.84384 0.21323 -0.00835 0.11596 Local -5277.20844 -914.32459 -861.89788 -357.81202 114.84274 -10.95854 n-local 108.58379 106.85832 104.63463 1.33634 0.62928 0.25476 augment -20.32665 -20.08153 -20.94309 0.05694 0.18308 -0.26859 Kinetic 773.89126 790.11813 791.67201 -5.41865 -2.17442 -5.35642 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5084939 -3.3259682 -3.2346604 0.2028893 -0.0256581 -0.0871946 in kB -1.8606723 -2.4670328 -2.3993053 0.1504929 -0.0190318 -0.0646765 external PRESSURE = -2.2423368 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.018393 -0.019185 -0.006427 ----------------------------------------------------------------------------------- total drift: 0.006627 -0.004114 0.010526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5014748196 eV energy without entropy= -134.5165846486 energy(sigma->0) = -134.50651143 d Force = 0.5444500E-03[ 0.541E-03, 0.548E-03] d Energy = 0.5319372E-03 0.125E-04 d Force = 0.4308098E-01[ 0.431E-01, 0.430E-01] d Ewald = 0.4308093E-01 0.458E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.103E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2146.34104 -225.24023 -238.49736 230.17990 -63.31199 12.30233 Hartree 2490.72485 484.82884 447.24700 131.65095 -50.09875 3.85228 E(xc) -230.20362 -230.93325 -230.84437 0.21339 -0.00846 0.11567 Local -5277.00538 -914.35408 -861.97643 -357.80859 114.76039 -10.99753 n-local 108.58774 106.86073 104.63521 1.33345 0.63225 0.25536 augment -20.32830 -20.08323 -20.94487 0.05680 0.18240 -0.26832 Kinetic 773.87604 790.11149 791.65694 -5.42490 -2.18260 -5.35067 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5383381 -3.3404502 -3.2545935 0.2010001 -0.0267539 -0.0908883 in kB -1.8828091 -2.4777748 -2.4140907 0.1490916 -0.0198447 -0.0674163 external PRESSURE = -2.2582249 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.017440 -0.017764 -0.006184 ----------------------------------------------------------------------------------- total drift: 0.008230 -0.003296 0.010171 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5015219491 eV energy without entropy= -134.5166604300 energy(sigma->0) = -134.50656811 d Force = 0.4914819E-04[ 0.469E-04, 0.514E-04] d Energy = 0.4712950E-04 0.202E-05 d Force = 0.4142802E-01[ 0.415E-01, 0.414E-01] d Ewald = 0.4142802E-01-0.227E-11 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.936E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.8556 eigenvalue spectrum of G is 9.6813 9.6813 10.0592 5.1805 4.3897 4.3897 3.6433 3.6433 0.9190 0.8098 1.4731 1.4731 0.8068 0.8068 0.8770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.5574261E-03 (-0.4010736E-02) number of electron 64.0000021 magnetization augmentation part 0.4921129 magnetization free energy = -0.134500962513E+03 energy without entropy= -0.134516076076E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 2) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.6287056E-04 (-0.7985644E-04) number of electron 64.0000021 magnetization augmentation part 0.4920120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 0.9257 free energy = -0.134501025383E+03 energy without entropy= -0.134516164215E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 38( 3) --------------------------------------- eigenvalue-minimisations : 353 total energy-change (2. order) : 0.6981983E-05 (-0.1381672E-05) number of electron 64.0000021 magnetization augmentation part 0.4920120 magnetization free energy = -0.134501018401E+03 energy without entropy= -0.134516149112E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3337 2 -71.9436 3 -72.2315 4 -93.2286 5 -92.8941 6 -93.0082 7 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-20.32805 -20.08331 -20.94413 0.05661 0.18273 -0.26831 Kinetic 773.88582 790.10772 791.67560 -5.43309 -2.16990 -5.33573 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5262219 -3.3337388 -3.2586542 0.1976765 -0.0210713 -0.0871610 in kB -1.8738220 -2.4727966 -2.4171027 0.1466263 -0.0156296 -0.0646516 external PRESSURE = -2.2545738 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 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5.86252 6.26079 0.070203 -0.011520 0.002047 11.68125 5.60968 6.56386 -0.052308 -0.005757 0.022983 9.41841 5.08787 4.95861 -0.053180 0.015694 0.006282 4.81722 7.24215 6.51748 -0.007345 -0.003881 0.000039 2.06643 5.98750 5.97752 -0.024738 0.000919 -0.019947 4.45319 4.23779 6.33488 0.005854 0.002579 0.002679 11.10837 5.38797 4.92755 0.008491 0.003156 -0.005425 13.22615 6.33177 6.91573 0.005359 0.000098 0.013949 10.72969 4.98499 7.89475 0.007464 0.003122 -0.010655 5.91235 7.48520 5.28917 0.032525 0.003692 -0.029785 3.92791 8.42728 6.69182 0.009635 -0.003599 0.000375 5.69460 7.00828 7.69573 0.008359 -0.003183 -0.004787 1.69495 7.43189 5.95505 0.006399 0.006421 -0.000808 1.32327 5.28801 7.06312 -0.003222 -0.003565 -0.001493 1.68627 5.36140 4.67378 0.012232 0.001670 0.002067 5.38359 3.96649 5.19762 0.003748 -0.002169 0.000019 3.30482 3.28577 6.25454 0.007528 -0.005207 0.001756 5.19323 4.02935 7.61463 0.011292 0.001238 -0.003672 5.56239 7.72300 4.41482 0.017208 -0.005732 0.018221 11.49168 6.61339 4.16195 -0.003932 0.003482 0.001541 11.72178 4.18671 4.28329 -0.015492 -0.007969 -0.000246 13.93638 6.57208 5.61934 0.003224 -0.009722 0.007131 14.05009 5.41716 7.75730 -0.010340 0.009539 0.019779 13.10417 7.63738 7.63453 -0.015769 0.011265 -0.002783 9.47460 5.76051 8.12293 -0.010283 -0.008769 -0.007641 11.58987 5.12425 9.11335 -0.017965 0.001331 0.000737 10.38525 3.54313 7.71520 -0.006614 -0.000567 -0.003180 9.02680 4.23657 4.56857 0.000685 0.019447 -0.004219 8.71117 5.80552 5.09913 0.010983 -0.012013 -0.004962 ----------------------------------------------------------------------------------- total drift: 0.005715 -0.004333 0.004193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5010184013 eV energy without entropy= -134.5161491119 energy(sigma->0) = -134.50606197 d Force =-0.4980898E-03[-0.496E-03,-0.500E-03] d Energy =-0.5035478E-03 0.546E-05 d Force = 0.6861592E-01[ 0.684E-01, 0.688E-01] d Ewald = 0.6861589E-01 0.341E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.928E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.6576 eigenvalue spectrum of G is 10.4141 10.4141 5.3561 5.7733 5.7733 4.1759 3.4459 3.4459 0.9290 1.0200 1.0200 1.0221 1.0221 0.5974 0.4555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 1) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.3862195E-04 (-0.4404028E-03) number of electron 64.0000021 magnetization augmentation part 0.4920644 magnetization free energy = -0.134501064005E+03 energy without entropy= -0.134516164880E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 39( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6896276E-05 (-0.8944620E-05) number of electron 64.0000021 magnetization augmentation part 0.4920644 magnetization free energy = -0.134501070901E+03 energy without entropy= -0.134516168712E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3327 2 -71.9430 3 -72.2331 4 -93.2289 5 -92.8933 6 -93.0084 7 -92.7655 8 -92.6857 9 -92.6339 10 -80.0788 11 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42 0.8338 0.00000 43 0.8511 0.00000 44 0.9434 0.00000 45 1.0080 0.00000 46 1.0242 0.00000 47 1.0756 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.002 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.531 -3.449 -0.023 0.011 0.008 0.005 -0.005 -0.003 -3.449 1.657 0.031 -0.005 -0.004 -0.004 0.003 0.002 -0.023 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2146.33963 -225.28733 -238.57823 230.39931 -63.22367 12.19049 Hartree 2490.69338 484.77709 447.22830 131.81280 -50.02855 3.80090 E(xc) -230.20358 -230.93364 -230.84510 0.21362 -0.00835 0.11522 Local -5276.95404 -914.24175 -861.88475 -358.17634 114.60710 -10.85622 n-local 108.58260 106.85756 104.63081 1.33472 0.63332 0.25854 augment -20.32609 -20.08113 -20.94294 0.05615 0.18224 -0.26783 Kinetic 773.89564 790.12070 791.67816 -5.43953 -2.18188 -5.32671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5031793 -3.3191992 -3.2444713 0.2007322 -0.0197787 -0.0856204 in kB -1.8567302 -2.4620119 -2.4065826 0.1488929 -0.0146708 -0.0635088 external PRESSURE = -2.2417749 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 ----------------------------------------------------------------------------------------------- 0.347E+02 0.214E+02 -.145E+02 -.345E+02 -.199E+02 0.145E+02 -.838E-01 -.147E+01 -.132E-01 -.134E-01 0.253E-03 0.142E-01 -.314E+02 -.106E+02 -.258E+02 0.303E+02 0.115E+02 0.245E+02 0.103E+01 -.880E+00 0.129E+01 0.157E-01 -.916E-02 -.290E-02 0.599E+02 0.354E+02 0.612E+02 -.530E+02 -.359E+02 -.551E+02 -.693E+01 0.468E+00 -.612E+01 0.516E-02 -.589E-02 0.183E-01 0.108E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.559E+00 -.110E+01 -.216E+01 -.341E-02 -.990E-03 0.247E-02 0.991E+02 -.650E+01 0.233E+02 -.101E+03 0.678E+01 -.234E+02 0.233E+01 -.281E+00 0.353E-01 -.510E-03 -.340E-03 0.276E-02 -.262E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.496E+00 0.204E+01 -.208E+00 -.143E-02 -.404E-03 0.116E-02 -.543E+02 0.226E+01 0.120E+03 0.543E+02 -.262E+01 -.122E+03 0.222E-03 0.368E+00 0.210E+01 0.174E-02 -.180E-02 0.199E-02 -.864E+02 -.599E+02 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0.001862 11.68093 5.60990 6.56383 -0.053036 -0.005896 0.022902 9.41832 5.08799 4.95804 -0.057246 0.019851 0.009608 4.81723 7.24226 6.51749 -0.006392 -0.006631 0.000966 2.06651 5.98745 5.97734 -0.024909 0.001685 -0.019329 4.45328 4.23780 6.33478 0.005213 0.003224 0.002889 11.10829 5.38796 4.92743 0.009826 0.005239 -0.004720 13.22600 6.33173 6.91592 0.005565 -0.000574 0.015193 10.72968 4.98506 7.89475 0.006609 0.002240 -0.010472 5.91248 7.48551 5.28934 0.032652 0.002496 -0.030150 3.92796 8.42730 6.69193 0.009103 -0.002650 0.000074 5.69462 7.00826 7.69579 0.008015 -0.003023 -0.005789 1.69508 7.43181 5.95499 0.006280 0.007222 -0.001184 1.32358 5.28786 7.06310 -0.003320 -0.003329 -0.002348 1.68633 5.36147 4.67362 0.012218 0.001148 0.000938 5.38373 3.96619 5.19761 0.003743 -0.002006 0.000198 3.30477 3.28595 6.25454 0.007992 -0.005663 0.001573 5.19321 4.02953 7.61463 0.011808 0.001148 -0.004061 5.56265 7.72285 4.41489 0.016561 -0.005169 0.017161 11.49171 6.61336 4.16174 -0.004518 0.002916 0.002144 11.72187 4.18673 4.28338 -0.015997 -0.008660 -0.000664 13.93644 6.57189 5.61967 0.003368 -0.009523 0.006558 14.04953 5.41697 7.75773 -0.010275 0.009887 0.020102 13.10405 7.63740 7.63461 -0.016295 0.011336 -0.002692 9.47448 5.76036 8.12326 -0.010243 -0.008948 -0.008218 11.59002 5.12435 9.11323 -0.018570 0.001407 0.000943 10.38533 3.54313 7.71526 -0.007016 0.000010 -0.003364 9.02663 4.23652 4.56850 0.000694 0.018807 -0.004047 8.71097 5.80550 5.09920 0.014636 -0.015270 -0.006075 ----------------------------------------------------------------------------------- total drift: 0.007934 -0.006291 0.007196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5010709015 eV energy without entropy= -134.5161687116 energy(sigma->0) = -134.50610350 d Force = 0.5145552E-04[ 0.500E-04, 0.529E-04] d Energy = 0.5250021E-04-0.104E-05 d Force = 0.6076640E-01[ 0.608E-01, 0.607E-01] d Ewald = 0.6076640E-01 0.504E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.100E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.0349 eigenvalue spectrum of G is 13.3498 13.3498 6.3680 5.6958 5.0087 5.0087 2.6040 2.6040 1.6768 1.6768 0.5068 0.5068 0.3886 0.8897 0.8897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2877032E-03 (-0.1449959E-02) number of electron 64.0000021 magnetization augmentation part 0.4920277 magnetization free energy = -0.134501351708E+03 energy without entropy= -0.134516457929E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 2) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1888212E-04 (-0.2779601E-04) number of electron 64.0000021 magnetization augmentation part 0.4920661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9910 0.9910 free energy = -0.134501370591E+03 energy without entropy= -0.134516472912E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 40( 3) --------------------------------------- eigenvalue-minimisations : 315 total energy-change (2. order) : 0.3478583E-05 (-0.5295562E-06) number of electron 64.0000021 magnetization augmentation part 0.4920661 magnetization free energy = -0.134501367112E+03 energy without entropy= -0.134516482667E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3338 2 -71.9436 3 -72.2329 4 -93.2288 5 -92.8935 6 -93.0086 7 -92.7658 8 -92.6860 9 -92.6338 10 -80.0772 11 -40.0987 12 -40.0494 13 -40.1475 14 -39.9991 15 -40.0101 16 -40.1315 17 -40.2613 18 -40.1558 19 -44.4141 20 -39.6769 21 -39.7067 22 -39.9865 23 -39.8235 24 -39.8211 25 -39.7481 26 -39.8038 27 -39.7942 28 -42.9394 29 -42.8455 E-fermi : -5.0841 XC(G=0): -1.8736 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4462 2.00000 2 -20.3988 2.00000 3 -20.1041 2.00000 4 -19.6227 2.00000 5 -13.4892 2.00000 6 -12.9864 2.00000 7 -12.7994 2.00000 8 -12.6897 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2.00000 13 -9.4089 2.00000 14 -9.2730 2.00000 15 -9.0535 2.00000 16 -8.8897 2.00000 17 -8.6690 2.00000 18 -8.4485 2.00000 19 -8.1475 2.00000 20 -8.0426 2.00000 21 -7.7970 2.00000 22 -7.6408 2.00000 23 -7.4106 2.00000 24 -7.3163 2.00000 25 -7.2707 2.00000 26 -7.2148 2.00000 27 -7.1406 2.00000 28 -6.9679 2.00000 29 -6.7991 2.00000 30 -5.7756 2.00001 31 -5.5030 2.01163 32 -5.2474 1.98831 33 -0.5762 -0.00000 34 -0.2746 -0.00000 35 0.0053 -0.00000 36 0.0917 -0.00000 37 0.1617 -0.00000 38 0.3666 0.00000 39 0.5416 0.00000 40 0.5997 0.00000 41 0.6933 0.00000 42 0.7555 0.00000 43 0.8834 0.00000 44 0.9795 0.00000 45 1.0304 0.00000 46 1.1493 0.00000 47 1.1771 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4460 2.00000 2 -20.3988 2.00000 3 -20.1040 2.00000 4 -19.6227 2.00000 5 -13.4891 2.00000 6 -12.9863 2.00000 7 -12.7993 2.00000 8 -12.6897 2.00000 9 -12.1417 2.00000 10 -11.4172 2.00000 11 -11.2483 2.00000 12 -10.7058 2.00000 13 -9.4088 2.00000 14 -9.2728 2.00000 15 -9.0534 2.00000 16 -8.8896 2.00000 17 -8.6689 2.00000 18 -8.4485 2.00000 19 -8.1473 2.00000 20 -8.0426 2.00000 21 -7.7972 2.00000 22 -7.6408 2.00000 23 -7.4104 2.00000 24 -7.3162 2.00000 25 -7.2706 2.00000 26 -7.2148 2.00000 27 -7.1405 2.00000 28 -6.9678 2.00000 29 -6.7991 2.00000 30 -5.7756 2.00001 31 -5.5029 2.01165 32 -5.2472 1.98792 33 -0.5795 -0.00000 34 -0.2066 -0.00000 35 0.0020 -0.00000 36 0.1012 -0.00000 37 0.2206 -0.00000 38 0.4137 0.00000 39 0.5038 0.00000 40 0.6144 0.00000 41 0.6743 0.00000 42 0.8323 0.00000 43 0.8514 0.00000 44 0.9444 0.00000 45 1.0080 0.00000 46 1.0236 0.00000 47 1.0761 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 13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 0.000 16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.002 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021 0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.530 -3.448 -0.022 0.014 0.005 0.005 -0.006 -0.002 -3.448 1.657 0.031 -0.008 -0.002 -0.004 0.004 0.002 -0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.014 -0.008 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.005 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2146.33488 -225.26664 -238.58038 230.26237 -63.19726 12.23216 Hartree 2490.66439 484.81279 447.22837 131.70092 -50.03300 3.84112 E(xc) -230.20309 -230.93356 -230.84432 0.21361 -0.00828 0.11541 Local -5276.92198 -914.30652 -861.87406 -357.92724 114.59468 -10.93585 n-local 108.58908 106.85671 104.62721 1.33351 0.63364 0.25349 augment -20.32705 -20.08143 -20.94328 0.05610 0.18163 -0.26754 Kinetic 773.87658 790.12778 791.67356 -5.43697 -2.19421 -5.32916 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5178929 -3.3215796 -3.2436109 0.2023103 -0.0228060 -0.0903596 in kB -1.8676439 -2.4637776 -2.4059444 0.1500634 -0.0169164 -0.0670241 external PRESSURE = -2.2457886 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 ----------------------------------------------------------------------------------------------- 0.347E+02 0.214E+02 -.144E+02 -.346E+02 -.199E+02 0.144E+02 -.880E-01 -.147E+01 0.100E-02 -.145E-01 0.101E-02 0.103E-01 -.314E+02 -.106E+02 -.258E+02 0.303E+02 0.115E+02 0.245E+02 0.104E+01 -.890E+00 0.128E+01 0.161E-01 -.572E-02 -.467E-02 0.598E+02 0.354E+02 0.612E+02 -.530E+02 -.358E+02 -.551E+02 -.693E+01 0.468E+00 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0.275E+01 0.130E-02 -.148E-02 0.126E-03 0.508E+02 -.476E+02 0.833E+00 -.558E+02 0.527E+02 0.206E+00 0.505E+01 -.510E+01 -.105E+01 0.245E-03 0.303E-03 0.368E-03 ----------------------------------------------------------------------------------------------- 0.309E+02 -.398E+01 0.147E+02 -.782E-13 -.497E-13 0.111E-12 -.309E+02 0.400E+01 -.147E+02 -.643E-02 -.233E-01 0.844E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79144 5.86246 6.26003 0.074786 -0.011835 0.001930 11.68030 5.61013 6.56405 -0.052780 -0.005576 0.021200 9.41771 5.08839 4.95803 -0.055339 0.021289 0.009595 4.81782 7.24216 6.51732 -0.004101 -0.006596 0.003117 2.06709 5.98739 5.97725 -0.025454 0.002106 -0.020083 4.45380 4.23769 6.33466 0.006626 0.003467 0.003138 11.10783 5.38806 4.92755 0.008273 0.006451 -0.004360 13.22550 6.33178 6.91634 0.003805 -0.001030 0.016453 10.72901 4.98496 7.89475 0.001780 0.001322 -0.007739 5.91322 7.48556 5.28934 0.035666 0.002491 -0.029956 3.92875 8.42726 6.69166 0.008163 -0.002157 0.000475 5.69544 7.00814 7.69551 0.006916 -0.003198 -0.006182 1.69577 7.43175 5.95491 0.006290 0.007714 -0.001345 1.32364 5.28784 7.06284 -0.001231 -0.002777 -0.003321 1.68704 5.36153 4.67342 0.012136 0.001100 0.001184 5.38423 3.96564 5.19753 0.003511 -0.001819 0.000249 3.30528 3.28590 6.25461 0.007591 -0.006094 0.001657 5.19397 4.02957 7.61448 0.011109 0.001367 -0.005029 5.56340 7.72272 4.41483 0.016430 -0.004998 0.016485 11.49140 6.61322 4.16163 -0.003929 0.003342 0.002241 11.72116 4.18668 4.28368 -0.015739 -0.009532 -0.000886 13.93653 6.57131 5.62035 0.003320 -0.009572 0.005839 14.04888 5.41750 7.75894 -0.011555 0.009708 0.019729 13.10317 7.63776 7.63439 -0.015892 0.011425 -0.002786 9.47351 5.75988 8.12331 -0.009576 -0.009469 -0.008663 11.58919 5.12448 9.11324 -0.018320 0.000999 0.001674 10.38495 3.54297 7.71507 -0.006932 -0.000206 -0.003494 9.02614 4.23710 4.56809 -0.000507 0.016821 -0.004839 8.71032 5.80581 5.09924 0.014955 -0.014746 -0.006284 ----------------------------------------------------------------------------------- total drift: 0.005887 -0.003869 0.010385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5013671119 eV energy without entropy= -134.5164826674 energy(sigma->0) = -134.50640563 d Force = 0.2985349E-03[ 0.301E-03, 0.296E-03] d Energy = 0.2962105E-03 0.232E-05 d Force =-0.1379730E-01[-0.138E-01,-0.138E-01] d Ewald =-0.1379726E-01-0.412E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.998E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.3896 eigenvalue spectrum of G is 12.0177 12.8274 12.8274 6.8273 4.5476 4.4945 4.4945 2.0353 2.0353 1.2008 1.2008 0.4261 0.4261 0.4058 0.0777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 1) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.3251377E-03 (-0.2614889E-02) number of electron 64.0000021 magnetization augmentation part 0.4918829 magnetization free energy = -0.134501695728E+03 energy without entropy= -0.134516857862E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 2) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3255567E-04 (-0.4705478E-04) number of electron 64.0000021 magnetization augmentation part 0.4918733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 0.9944 free energy = -0.134501728284E+03 energy without entropy= -0.134516874317E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 41( 3) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) : 0.3562741E-05 (-0.1258400E-05) number of electron 64.0000021 magnetization augmentation part 0.4918733 magnetization free energy = -0.134501724721E+03 energy without entropy= -0.134516877243E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3340 2 -71.9439 3 -72.2322 4 -93.2293 5 -92.8935 6 -93.0087 7 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39 0.5033 0.00000 40 0.6148 0.00000 41 0.6745 0.00000 42 0.8305 0.00000 43 0.8517 0.00000 44 0.9448 0.00000 45 1.0084 0.00000 46 1.0225 0.00000 47 1.0768 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021 0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.530 -3.448 -0.022 0.011 0.006 0.005 -0.005 -0.002 -3.448 1.656 0.030 -0.006 -0.002 -0.004 0.003 0.002 -0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.011 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2146.43968 -225.30589 -238.60681 229.98842 -63.27099 12.34724 Hartree 2490.77435 484.81794 447.17097 131.52321 -50.11520 3.86459 E(xc) -230.20091 -230.93111 -230.84117 0.21340 -0.00856 0.11533 Local -5277.14841 -914.28033 -861.77772 -357.49246 114.74806 -11.04960 n-local 108.59777 106.85695 104.62617 1.32802 0.63946 0.26208 augment -20.32833 -20.08157 -20.94342 0.05689 0.18172 -0.26852 Kinetic 773.85689 790.12897 791.65705 -5.41892 -2.19629 -5.35212 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5396798 -3.3257489 -3.2456385 0.1985495 -0.0218069 -0.0810015 in kB -1.8838043 -2.4668701 -2.4074484 0.1472739 -0.0161753 -0.0600827 external PRESSURE = -2.2527076 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 ----------------------------------------------------------------------------------------------- 0.348E+02 0.214E+02 -.145E+02 -.346E+02 -.199E+02 0.146E+02 -.851E-01 -.146E+01 -.224E-01 -.997E-02 0.672E-02 -.891E-02 -.315E+02 -.106E+02 -.258E+02 0.304E+02 0.114E+02 0.246E+02 0.103E+01 -.874E+00 0.128E+01 0.572E-02 0.356E-02 -.787E-03 0.598E+02 0.354E+02 0.611E+02 -.529E+02 -.359E+02 -.549E+02 -.692E+01 0.499E+00 -.621E+01 0.121E-01 -.274E-02 -.212E-01 0.109E+02 -.918E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.552E+00 -.111E+01 -.217E+01 -.439E-02 0.185E-02 0.464E-03 0.991E+02 -.652E+01 0.233E+02 -.101E+03 0.680E+01 -.233E+02 0.234E+01 -.282E+00 0.475E-01 0.277E-03 0.350E-03 -.186E-04 -.261E+02 0.135E+03 -.130E+02 0.267E+02 -.137E+03 0.132E+02 -.498E+00 0.205E+01 -.209E+00 -.396E-02 0.862E-03 -.433E-03 -.543E+02 0.225E+01 0.120E+03 0.544E+02 -.261E+01 -.122E+03 -.417E-02 0.373E+00 0.210E+01 0.341E-02 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5.86216 6.26058 0.076026 -0.009252 0.002550 11.67998 5.60990 6.56424 -0.055400 -0.007527 0.025876 9.41706 5.08863 4.95912 -0.056503 0.023344 0.010016 4.81876 7.24196 6.51709 -0.007259 -0.007677 0.000817 2.06784 5.98749 5.97723 -0.024799 0.001181 -0.017496 4.45450 4.23743 6.33474 0.006362 0.003289 0.001701 11.10730 5.38827 4.92786 0.004971 0.004597 -0.002775 13.22487 6.33194 6.91659 0.007696 -0.000149 0.018069 10.72792 4.98471 7.89482 0.006913 0.002421 -0.015029 5.91409 7.48511 5.28886 0.029849 0.003318 -0.035441 3.92974 8.42712 6.69125 0.008437 -0.002387 0.000515 5.69654 7.00796 7.69502 0.008065 -0.003435 -0.004527 1.69657 7.43185 5.95500 0.006850 0.008005 -0.001954 1.32338 5.28815 7.06233 0.000409 -0.002566 -0.003162 1.68802 5.36148 4.67351 0.012037 0.001155 -0.000623 5.38475 3.96537 5.19738 0.002792 -0.001107 0.000633 3.30615 3.28544 6.25477 0.007406 -0.006000 0.002086 5.19516 4.02938 7.61422 0.011173 0.000949 -0.004142 5.56408 7.72280 4.41442 0.018488 -0.006636 0.022315 11.49105 6.61323 4.16180 -0.003237 0.004158 0.001805 11.71983 4.18646 4.28401 -0.014949 -0.009064 -0.001343 13.93663 6.57060 5.62084 0.002457 -0.009158 0.005287 14.04871 5.41873 7.76005 -0.013510 0.009690 0.019014 13.10203 7.63837 7.63385 -0.015696 0.011050 -0.003745 9.47225 5.75935 8.12270 -0.010573 -0.008452 -0.008565 11.58764 5.12450 9.11354 -0.018086 0.000654 0.002300 10.38423 3.54272 7.71465 -0.006901 -0.000448 -0.002921 9.02564 4.23806 4.56735 -0.000556 0.017135 -0.004768 8.70973 5.80648 5.09923 0.017538 -0.017086 -0.006494 ----------------------------------------------------------------------------------- total drift: 0.005468 -0.002723 0.012661 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5017247212 eV energy without entropy= -134.5168772434 energy(sigma->0) = -134.50677556 d Force = 0.3619694E-03[ 0.355E-03, 0.369E-03] d Energy = 0.3576093E-03 0.436E-05 d Force =-0.3912015E-01[-0.389E-01,-0.393E-01] d Ewald =-0.3912014E-01-0.762E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.107E-02 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.4081 eigenvalue spectrum of G is 14.3666 14.3666 7.8382 6.7766 4.7812 4.7812 4.2664 2.1064 2.1064 0.7764 0.7764 1.2305 1.2305 0.2011 0.5174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 1) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) :-0.1154421E-03 (-0.3206770E-03) number of electron 64.0000021 magnetization augmentation part 0.4919107 magnetization free energy = -0.134501843726E+03 energy without entropy= -0.134517007746E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 42( 2) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4633492E-05 (-0.5972369E-05) number of electron 64.0000021 magnetization augmentation part 0.4919107 magnetization free energy = -0.134501848360E+03 energy without entropy= -0.134517005456E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3346 2 -71.9439 3 -72.2321 4 -93.2296 5 -92.8936 6 -93.0086 7 -92.7656 8 -92.6859 9 -92.6344 10 -80.0773 11 -40.0998 12 -40.0499 13 -40.1476 14 -39.9988 15 -40.0106 16 -40.1309 17 -40.2616 18 -40.1557 19 -44.4131 20 -39.6779 21 -39.7064 22 -39.9862 23 -39.8230 24 -39.8201 25 -39.7485 26 -39.8047 27 -39.7943 28 -42.9370 29 -42.8436 E-fermi : -5.0845 XC(G=0): -1.8748 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4458 2.00000 2 -20.3981 2.00000 3 -20.1043 2.00000 4 -19.6222 2.00000 5 -13.4890 2.00000 6 -12.9865 2.00000 7 -12.7989 2.00000 8 -12.6898 2.00000 9 -12.1416 2.00000 10 -11.4165 2.00000 11 -11.2473 2.00000 12 -10.7065 2.00000 13 -9.4083 2.00000 14 -9.2733 2.00000 15 -9.0534 2.00000 16 -8.8901 2.00000 17 -8.6695 2.00000 18 -8.4481 2.00000 19 -8.1474 2.00000 20 -8.0427 2.00000 21 -7.7971 2.00000 22 -7.6403 2.00000 23 -7.4108 2.00000 24 -7.3163 2.00000 25 -7.2709 2.00000 26 -7.2145 2.00000 27 -7.1409 2.00000 28 -6.9685 2.00000 29 -6.7999 2.00000 30 -5.7764 2.00001 31 -5.5032 2.01168 32 -5.2479 1.98870 33 -0.5697 -0.00000 34 -0.2949 -0.00000 35 -0.0450 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-0.00000 38 0.4517 0.00000 39 0.4875 0.00000 40 0.6615 0.00000 41 0.7412 0.00000 42 0.7982 0.00000 43 0.8926 0.00000 44 0.9376 0.00000 45 0.9681 0.00000 46 1.0184 0.00000 47 1.1228 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4457 2.00000 2 -20.3980 2.00000 3 -20.1043 2.00000 4 -19.6221 2.00000 5 -13.4888 2.00000 6 -12.9865 2.00000 7 -12.7989 2.00000 8 -12.6897 2.00000 9 -12.1415 2.00000 10 -11.4163 2.00000 11 -11.2472 2.00000 12 -10.7064 2.00000 13 -9.4081 2.00000 14 -9.2733 2.00000 15 -9.0534 2.00000 16 -8.8900 2.00000 17 -8.6694 2.00000 18 -8.4480 2.00000 19 -8.1473 2.00000 20 -8.0426 2.00000 21 -7.7969 2.00000 22 -7.6403 2.00000 23 -7.4107 2.00000 24 -7.3163 2.00000 25 -7.2710 2.00000 26 -7.2146 2.00000 27 -7.1409 2.00000 28 -6.9684 2.00000 29 -6.7998 2.00000 30 -5.7760 2.00001 31 -5.5026 2.01179 32 -5.2477 1.98815 33 -0.5768 -0.00000 34 -0.2754 -0.00000 35 0.0049 -0.00000 36 0.0919 -0.00000 37 0.1618 -0.00000 38 0.3646 0.00000 39 0.5416 0.00000 40 0.5995 0.00000 41 0.6932 0.00000 42 0.7549 0.00000 43 0.8833 0.00000 44 0.9810 0.00000 45 1.0295 0.00000 46 1.1495 0.00000 47 1.1751 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4456 2.00000 2 -20.3980 2.00000 3 -20.1042 2.00000 4 -19.6221 2.00000 5 -13.4888 2.00000 6 -12.9865 2.00000 7 -12.7988 2.00000 8 -12.6897 2.00000 9 -12.1415 2.00000 10 -11.4161 2.00000 11 -11.2470 2.00000 12 -10.7062 2.00000 13 -9.4081 2.00000 14 -9.2731 2.00000 15 -9.0533 2.00000 16 -8.8899 2.00000 17 -8.6693 2.00000 18 -8.4480 2.00000 19 -8.1471 2.00000 20 -8.0426 2.00000 21 -7.7971 2.00000 22 -7.6403 2.00000 23 -7.4105 2.00000 24 -7.3162 2.00000 25 -7.2709 2.00000 26 -7.2145 2.00000 27 -7.1407 2.00000 28 -6.9684 2.00000 29 -6.7998 2.00000 30 -5.7760 2.00001 31 -5.5025 2.01182 32 -5.2475 1.98775 33 -0.5801 -0.00000 34 -0.2071 -0.00000 35 0.0016 -0.00000 36 0.1010 -0.00000 37 0.2209 -0.00000 38 0.4120 0.00000 39 0.5030 0.00000 40 0.6148 0.00000 41 0.6742 0.00000 42 0.8294 0.00000 43 0.8517 0.00000 44 0.9443 0.00000 45 1.0084 0.00000 46 1.0217 0.00000 47 1.0764 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.002 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.002 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.002 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021 0.000 0.000 -0.002 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.531 -3.449 -0.022 0.011 0.007 0.005 -0.005 -0.003 -3.449 1.657 0.030 -0.005 -0.004 -0.004 0.003 0.002 -0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.007 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2146.38891 -225.28411 -238.56526 229.96140 -63.25517 12.36579 Hartree 2490.70528 484.84244 447.21403 131.49385 -50.10970 3.88900 E(xc) -230.20141 -230.93121 -230.84146 0.21337 -0.00848 0.11549 Local -5277.02721 -914.33395 -861.86232 -357.43707 114.73113 -11.09451 n-local 108.60115 106.85471 104.62796 1.33126 0.64035 0.26007 augment -20.32905 -20.08194 -20.94402 0.05666 0.18144 -0.26829 Kinetic 773.85103 790.12961 791.65321 -5.42301 -2.20185 -5.35118 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5420141 -3.3351635 -3.2485679 0.1964689 -0.0222796 -0.0836386 in kB -1.8855358 -2.4738534 -2.4096212 0.1457305 -0.0165259 -0.0620388 external PRESSURE = -2.2563368 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 ----------------------------------------------------------------------------------------------- 0.348E+02 0.214E+02 -.145E+02 -.346E+02 -.199E+02 0.145E+02 -.861E-01 -.146E+01 -.141E-01 -.115E-01 -.236E-02 0.112E-01 -.315E+02 -.106E+02 -.258E+02 0.304E+02 0.115E+02 0.246E+02 0.103E+01 -.881E+00 0.128E+01 0.112E-01 -.635E-02 -.554E-02 0.598E+02 0.354E+02 0.611E+02 -.529E+02 -.359E+02 -.549E+02 -.692E+01 0.495E+00 -.620E+01 0.435E-02 -.866E-02 0.567E-02 0.109E+02 -.918E+02 -.995E+02 -.115E+02 0.929E+02 0.102E+03 0.553E+00 -.111E+01 -.216E+01 -.101E-02 0.954E-03 0.926E-03 0.991E+02 -.651E+01 0.233E+02 -.102E+03 0.680E+01 -.233E+02 0.234E+01 -.284E+00 0.488E-01 -.174E-02 -.238E-03 0.187E-02 -.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.498E+00 0.205E+01 -.209E+00 -.180E-02 -.376E-03 0.109E-02 -.544E+02 0.226E+01 0.120E+03 0.544E+02 -.262E+01 -.122E+03 0.136E-02 0.373E+00 0.210E+01 0.187E-02 -.120E-02 -.172E-03 -.864E+02 -.598E+02 -.365E+02 0.883E+02 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0.233E+01 -.423E-03 0.333E-03 -.370E-04 0.208E+02 0.408E+02 0.309E+00 -.231E+02 -.428E+02 -.463E+00 0.234E+01 0.200E+01 0.156E+00 -.453E-03 0.729E-04 0.635E-04 -.156E+02 0.226E+02 -.360E+02 0.171E+02 -.230E+02 0.386E+02 -.153E+01 0.436E+00 -.265E+01 -.708E-03 -.531E-04 0.263E-03 0.232E+02 -.356E+02 0.963E+02 -.259E+02 0.376E+02 -.104E+03 0.273E+01 -.203E+01 0.752E+01 -.530E-03 -.126E-03 0.170E-03 -.114E+02 -.335E+02 0.359E+02 0.122E+02 0.360E+02 -.375E+02 -.780E+00 -.250E+01 0.160E+01 0.525E-03 -.102E-04 0.923E-04 -.204E+02 0.357E+02 0.309E+02 0.217E+02 -.382E+02 -.323E+02 -.128E+01 0.246E+01 0.133E+01 0.591E-03 0.132E-03 -.646E-04 -.190E+02 -.147E+02 0.281E+02 0.204E+02 0.152E+02 -.307E+02 -.143E+01 -.509E+00 0.261E+01 0.256E-03 0.207E-03 -.393E-03 -.223E+02 0.181E+02 -.280E+02 0.240E+02 -.199E+02 0.298E+02 -.171E+01 0.189E+01 -.174E+01 0.127E-02 -.986E-04 -.132E-02 -.437E+01 -.403E+02 -.223E+02 0.411E+01 0.430E+02 0.238E+02 0.243E+00 -.266E+01 -.146E+01 0.982E-03 -.289E-03 -.139E-03 0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.467E+00 0.474E-03 0.309E-03 -.230E-04 -.124E+02 0.371E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.255E+00 -.248E+01 0.453E-03 -.210E-03 0.229E-03 0.879E+01 0.443E+02 -.134E+02 -.951E+01 -.473E+02 0.130E+02 0.711E+00 0.295E+01 0.366E+00 0.291E-03 -.105E-04 -.231E-04 0.331E+02 0.703E+02 0.387E+02 -.359E+02 -.764E+02 -.415E+02 0.279E+01 0.611E+01 0.276E+01 0.823E-03 -.580E-03 0.483E-03 0.508E+02 -.477E+02 0.894E+00 -.558E+02 0.527E+02 0.139E+00 0.505E+01 -.510E+01 -.104E+01 0.922E-04 -.152E-03 0.399E-03 ----------------------------------------------------------------------------------------------- 0.309E+02 -.403E+01 0.148E+02 0.213E-13 0.355E-13 -.862E-13 -.309E+02 0.405E+01 -.148E+02 -.447E-02 -.237E-01 0.117E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79238 5.86218 6.26030 0.072863 -0.009598 0.002639 11.67964 5.61007 6.56432 -0.053583 -0.007709 0.024091 9.41686 5.08884 4.95898 -0.056632 0.016864 0.007808 4.81901 7.24194 6.51702 -0.006675 -0.007480 0.001624 2.06809 5.98745 5.97712 -0.023763 0.001063 -0.017158 4.45474 4.23739 6.33465 0.005966 0.003547 0.002600 11.10704 5.38829 4.92786 0.007759 0.005692 -0.001913 13.22459 6.33196 6.91683 0.007897 -0.000224 0.017654 10.72768 4.98469 7.89481 0.004921 0.001506 -0.015492 5.91438 7.48518 5.28886 0.031540 0.002301 -0.032866 3.93000 8.42709 6.69122 0.007981 -0.002220 0.000646 5.69680 7.00792 7.69497 0.007245 -0.003139 -0.004759 1.69685 7.43185 5.95494 0.006738 0.007508 -0.001912 1.32366 5.28807 7.06223 0.000226 -0.002621 -0.002925 1.68828 5.36152 4.67337 0.011755 0.001091 -0.000739 5.38494 3.96511 5.19735 0.002825 -0.000833 0.000178 3.30632 3.28550 6.25481 0.006950 -0.005841 0.002043 5.19539 4.02943 7.61417 0.010730 0.001140 -0.004183 5.56439 7.72271 4.41440 0.017653 -0.005895 0.019810 11.49096 6.61318 4.16171 -0.003250 0.003754 0.002293 11.71961 4.18644 4.28410 -0.014825 -0.008817 -0.001352 13.93664 6.57033 5.62120 0.002505 -0.008874 0.004860 14.04814 5.41878 7.76064 -0.013277 0.009629 0.018506 13.10170 7.63855 7.63382 -0.015333 0.010807 -0.003596 9.47192 5.75917 8.12279 -0.010188 -0.008117 -0.008452 11.58743 5.12458 9.11349 -0.017879 0.000623 0.002353 10.38416 3.54266 7.71463 -0.006659 -0.000289 -0.002753 9.02539 4.23820 4.56720 0.001120 0.020490 -0.003146 8.70953 5.80656 5.09926 0.015391 -0.014356 -0.005857 ----------------------------------------------------------------------------------- total drift: 0.006406 -0.005542 0.011798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5018483595 eV energy without entropy= -134.5170054555 energy(sigma->0) = -134.50690072 d Force = 0.1231690E-03[ 0.121E-03, 0.125E-03] d Energy = 0.1236383E-03-0.469E-06 d Force =-0.1255166E-01[-0.126E-01,-0.125E-01] d Ewald =-0.1255166E-01 0.751E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.995E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.1394 eigenvalue spectrum of G is 12.1170 12.1170 9.4046 6.2721 5.0191 5.0191 2.4147 2.4147 1.5535 1.5535 1.9395 0.9910 0.2977 0.6153 0.3617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2447007E-03 (-0.7106384E-02) number of electron 64.0000023 magnetization augmentation part 0.4919513 magnetization free energy = -0.134502088427E+03 energy without entropy= -0.134517270612E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 2) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.9895342E-04 (-0.1297745E-03) number of electron 64.0000023 magnetization augmentation part 0.4921110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 0.9059 free energy = -0.134502187380E+03 energy without entropy= -0.134517368023E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 3) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) : 0.1312967E-04 (-0.2511197E-05) number of electron 64.0000023 magnetization augmentation part 0.4920998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6204 1.0107 2.2301 free energy = -0.134502174250E+03 energy without entropy= -0.134517358395E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 43( 4) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.3548647E-05 (-0.4551036E-05) number of electron 64.0000023 magnetization augmentation part 0.4920998 magnetization free energy = -0.134502170702E+03 energy without entropy= -0.134517372191E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3347 2 -71.9437 3 -72.2302 4 -93.2301 5 -92.8950 6 -93.0086 7 -92.7660 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40 0.6154 0.00000 41 0.6747 0.00000 42 0.8298 0.00000 43 0.8519 0.00000 44 0.9445 0.00000 45 1.0086 0.00000 46 1.0232 0.00000 47 1.0766 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 13.788 16.554 0.000 -0.000 -0.000 0.001 -0.000 0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021 0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.530 -3.448 -0.022 0.015 0.005 0.005 -0.006 -0.002 -3.448 1.656 0.031 -0.009 -0.002 -0.004 0.004 0.001 -0.022 0.031 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.015 -0.009 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.005 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.76415 -225.02637 -238.26235 229.97873 -63.09067 12.64894 Hartree 2490.24002 485.04392 447.37432 131.46200 -50.02876 4.04019 E(xc) -230.20190 -230.93153 -230.84220 0.21433 -0.00812 0.11501 Local -5275.94073 -914.79851 -862.30830 -357.39790 114.52388 -11.51405 n-local 108.57321 106.84909 104.63528 1.32275 0.64139 0.26871 augment -20.32884 -20.08161 -20.94553 0.05620 0.17915 -0.26925 Kinetic 773.84764 790.13656 791.62375 -5.44752 -2.23134 -5.35529 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5771635 -3.3391555 -3.2557317 0.1885809 -0.0144728 -0.0657407 in kB -1.9116079 -2.4768145 -2.4149350 0.1398797 -0.0107351 -0.0487631 external PRESSURE = -2.2677858 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 ----------------------------------------------------------------------------------------------- 0.348E+02 0.214E+02 -.142E+02 -.346E+02 -.199E+02 0.142E+02 -.106E+00 -.146E+01 0.366E-01 0.555E-02 -.330E-02 -.816E-02 -.314E+02 -.108E+02 -.258E+02 0.303E+02 0.117E+02 0.245E+02 0.106E+01 -.928E+00 0.128E+01 -.618E-02 0.443E-02 0.230E-02 0.597E+02 0.354E+02 0.613E+02 -.528E+02 -.359E+02 -.551E+02 -.692E+01 0.485E+00 -.613E+01 -.433E-02 0.850E-03 -.167E-02 0.110E+02 -.917E+02 -.996E+02 -.115E+02 0.928E+02 0.102E+03 0.546E+00 -.111E+01 -.217E+01 0.309E-02 -.837E-03 -.203E-02 0.992E+02 -.649E+01 0.232E+02 -.102E+03 0.678E+01 -.233E+02 0.232E+01 -.293E+00 0.692E-01 0.627E-03 -.487E-03 -.171E-02 -.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.133E+02 -.491E+00 0.204E+01 -.211E+00 0.418E-03 0.120E-02 -.851E-03 -.544E+02 0.234E+01 0.120E+03 0.544E+02 -.270E+01 -.122E+03 -.156E-01 0.364E+00 0.209E+01 0.538E-04 0.782E-03 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-.267E+01 -.146E+01 -.255E-03 -.176E-03 0.175E-03 0.279E+02 -.150E+02 -.260E+02 -.305E+02 0.166E+02 0.264E+02 0.258E+01 -.159E+01 -.469E+00 0.964E-04 0.801E-04 -.143E-03 -.124E+02 0.372E+01 -.446E+02 0.141E+02 -.346E+01 0.471E+02 -.171E+01 -.255E+00 -.248E+01 0.826E-05 0.100E-03 -.171E-03 0.877E+01 0.443E+02 -.134E+02 -.949E+01 -.473E+02 0.130E+02 0.710E+00 0.296E+01 0.365E+00 -.758E-04 0.102E-03 0.129E-03 0.332E+02 0.703E+02 0.387E+02 -.360E+02 -.764E+02 -.415E+02 0.280E+01 0.612E+01 0.276E+01 -.337E-03 0.245E-03 0.372E-04 0.508E+02 -.477E+02 0.794E+00 -.558E+02 0.527E+02 0.249E+00 0.505E+01 -.510E+01 -.105E+01 -.332E-03 -.161E-03 -.426E-04 ----------------------------------------------------------------------------------------------- 0.309E+02 -.393E+01 0.147E+02 -.497E-13 0.213E-13 0.644E-13 -.309E+02 0.391E+01 -.147E+02 0.100E-01 0.789E-02 -.314E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79366 5.86200 6.25861 0.069310 -0.000257 0.009732 11.67796 5.61118 6.56411 -0.040900 -0.008997 0.024875 9.41606 5.08896 4.95801 -0.041528 0.027025 0.014867 4.81976 7.24205 6.51699 -0.004202 -0.007245 -0.006491 2.06924 5.98718 5.97617 -0.028789 0.000575 -0.003679 4.45531 4.23724 6.33442 0.007518 0.000538 -0.000892 11.10655 5.38835 4.92764 -0.002461 0.003757 -0.009404 13.22356 6.33191 6.91753 0.001367 0.005195 0.016752 10.72711 4.98474 7.89469 0.006239 0.006777 -0.008949 5.91555 7.48608 5.28922 0.024675 -0.006406 -0.023834 3.93047 8.42702 6.69141 0.007952 -0.003228 0.000550 5.69729 7.00805 7.69502 0.007668 -0.004020 -0.002977 1.69777 7.43150 5.95452 0.006797 0.008302 -0.001380 1.32589 5.28725 7.06257 0.002640 0.002368 -0.011855 1.68877 5.36209 4.67265 0.010455 -0.002829 -0.005213 5.38549 3.96414 5.19715 0.002288 -0.001767 0.002290 3.30618 3.28611 6.25507 0.008414 -0.006512 0.001648 5.19555 4.02971 7.61420 0.011738 0.001145 -0.003908 5.56511 7.72210 4.41479 0.014933 -0.002643 0.007963 11.49079 6.61292 4.16094 -0.003544 0.002805 0.003305 11.71981 4.18643 4.28403 -0.017091 -0.006189 0.001506 13.93662 6.56978 5.62214 0.002670 -0.011075 0.007791 14.04445 5.41797 7.76280 -0.007735 0.008977 0.018421 13.10092 7.63913 7.63371 -0.014120 0.008452 -0.004253 9.47131 5.75888 8.12368 -0.010304 -0.009180 -0.008732 11.58773 5.12487 9.11290 -0.019274 0.000739 0.001185 10.38440 3.54272 7.71502 -0.007830 -0.004232 -0.004758 9.02404 4.23847 4.56716 -0.001689 0.012357 -0.007859 8.70914 5.80676 5.09987 0.014805 -0.014434 -0.006700 ----------------------------------------------------------------------------------- total drift: -0.005088 -0.010539 0.015496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5021707018 eV energy without entropy= -134.5173721908 energy(sigma->0) = -134.50723786 d Force = 0.2982492E-03[ 0.246E-03, 0.350E-03] d Energy = 0.3223423E-03-0.241E-04 d Force = 0.6409696E-01[ 0.647E-01, 0.635E-01] d Ewald = 0.6409677E-01 0.184E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.804E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.7348 eigenvalue spectrum of G is 10.4670 10.4670 10.1860 6.3726 2.7995 2.7995 2.8708 2.8708 1.9781 1.9781 1.1807 0.8544 0.8544 0.0720 0.2717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.8681416E-03 (-0.3643096E-01) number of electron 64.0000026 magnetization augmentation part 0.4916134 magnetization free energy = -0.134503042392E+03 energy without entropy= -0.134518204301E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5940045E-03 (-0.7631129E-03) number of electron 64.0000026 magnetization augmentation part 0.4921757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 free energy = -0.134503636397E+03 energy without entropy= -0.134518734068E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 3) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.6248973E-04 (-0.1446369E-04) number of electron 64.0000026 magnetization augmentation part 0.4922265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 1.0236 2.2490 free energy = -0.134503573907E+03 energy without entropy= -0.134518713645E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1692552E-04 (-0.2613026E-04) number of electron 64.0000026 magnetization augmentation part 0.4917925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.2448 0.9828 0.7766 free energy = -0.134503556981E+03 energy without entropy= -0.134518801025E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 44( 5) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) :-0.7373883E-06 (-0.5896772E-05) number of electron 64.0000026 magnetization augmentation part 0.4917925 magnetization free energy = -0.134503557719E+03 energy without entropy= -0.134518787693E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3359 2 -71.9451 3 -72.2284 4 -93.2288 5 -92.8965 6 -93.0094 7 -92.7666 8 -92.6877 9 -92.6338 10 -80.0724 11 -40.1002 12 -40.0487 13 -40.1487 14 -39.9985 15 -40.0134 16 -40.1322 17 -40.2634 18 -40.1568 19 -44.4143 20 -39.6763 21 -39.7057 22 -39.9857 23 -39.8253 24 -39.8177 25 -39.7490 26 -39.8043 27 -39.7966 28 -42.9425 29 -42.8405 E-fermi : -5.0847 XC(G=0): -1.8712 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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------------------------ 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 2144.96842 -224.67439 -237.76154 229.60178 -62.87874 12.96854 Hartree 2489.57776 485.37657 447.71499 131.03078 -50.01647 4.28761 E(xc) -230.20185 -230.92927 -230.83878 0.21428 -0.00747 0.11585 Local -5274.50436 -915.52099 -863.10894 -356.56825 114.36506 -12.07302 n-local 108.57631 106.83727 104.63606 1.32801 0.65344 0.25964 augment -20.33195 -20.08196 -20.94853 0.05483 0.17568 -0.26844 Kinetic 773.82697 790.15509 791.55864 -5.45984 -2.30177 -5.37067 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6194187 -3.3683740 -3.2788124 0.2015851 -0.0102667 -0.0805055 in kB -1.9429506 -2.4984873 -2.4320551 0.1495255 -0.0076153 -0.0597148 external PRESSURE = -2.2911643 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.214E+02 -.141E+02 -.347E+02 -.199E+02 0.141E+02 -.117E+00 -.147E+01 0.551E-01 0.151E-01 -.161E-03 -.664E-02 -.315E+02 -.110E+02 -.257E+02 0.304E+02 0.119E+02 0.245E+02 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0.705E+00 0.296E+01 0.366E+00 -.358E-03 0.252E-03 0.187E-03 0.332E+02 0.703E+02 0.389E+02 -.360E+02 -.764E+02 -.416E+02 0.281E+01 0.612E+01 0.278E+01 -.535E-04 0.182E-02 0.742E-03 0.507E+02 -.477E+02 0.724E+00 -.557E+02 0.528E+02 0.328E+00 0.504E+01 -.511E+01 -.106E+01 0.978E-03 -.143E-02 -.256E-03 ----------------------------------------------------------------------------------------------- 0.309E+02 -.390E+01 0.147E+02 0.192E-12 -.121E-12 -.411E-13 -.309E+02 0.389E+01 -.147E+02 0.248E-01 0.102E-01 0.344E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79735 5.86192 6.25694 0.061812 -0.011323 0.006372 11.67450 5.61241 6.56481 -0.045812 -0.010135 0.014951 9.41331 5.09029 4.95753 -0.032099 0.039417 0.019581 4.82309 7.24182 6.51606 -0.000629 -0.008062 0.006469 2.07258 5.98717 5.97505 -0.025362 0.000903 -0.001763 4.45817 4.23651 6.33375 0.003020 0.010252 0.003789 11.10400 5.38886 4.92780 -0.003596 0.001138 -0.002366 13.21996 6.33242 6.91999 0.007021 0.006436 0.012600 10.72378 4.98436 7.89479 0.005417 0.004933 -0.010889 5.91903 7.48638 5.28882 0.032996 0.000720 -0.031165 3.93355 8.42649 6.69108 0.008081 -0.002895 -0.000099 5.70064 7.00762 7.69426 0.005995 -0.003687 -0.004996 1.70124 7.43153 5.95407 0.006670 0.007307 -0.001779 1.32930 5.28663 7.06116 0.001519 0.002770 -0.011398 1.69202 5.36240 4.67125 0.010970 -0.001845 -0.003230 5.38760 3.96149 5.19674 0.005292 -0.002136 -0.002357 3.30830 3.28629 6.25580 0.007681 -0.007512 0.001201 5.19862 4.02994 7.61356 0.011748 0.000466 -0.004223 5.56855 7.72129 4.41395 0.016583 -0.003157 0.010723 11.48970 6.61246 4.16014 -0.002895 0.002436 0.005094 11.71657 4.18598 4.28506 -0.017238 -0.004848 0.002784 13.93684 6.56652 5.62583 0.000373 -0.011406 0.009510 14.03793 5.41936 7.76940 -0.007161 0.010811 0.016209 13.09684 7.64156 7.63264 -0.013210 0.007424 -0.004306 9.46719 5.75691 8.12397 -0.012123 -0.008906 -0.009120 11.58456 5.12560 9.11254 -0.019456 -0.000412 0.004781 10.38323 3.54188 7.71453 -0.008340 -0.004104 -0.004663 9.02104 4.24111 4.56499 -0.008428 -0.002280 -0.014611 8.70699 5.80840 5.10055 0.011171 -0.012305 -0.007099 ----------------------------------------------------------------------------------- total drift: -0.008901 -0.002335 0.021595 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5035577187 eV energy without entropy= -134.5187876926 energy(sigma->0) = -134.50863438 d Force = 0.1332987E-02[ 0.132E-02, 0.135E-02] d Energy = 0.1387017E-02-0.540E-04 d Force =-0.5704784E-01[-0.588E-01,-0.553E-01] d Ewald =-0.5704868E-01 0.846E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.806E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.8208 eigenvalue spectrum of G is 11.5055 10.7935 10.7935 6.5465 3.7532 3.7532 2.4085 1.8257 1.6215 1.6215 0.6919 0.2449 0.6954 0.6954 0.3614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.8378322E-03 (-0.2270264E-01) number of electron 64.0000028 magnetization augmentation part 0.4915486 magnetization free energy = -0.134504394813E+03 energy without entropy= -0.134519599065E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3779093E-03 (-0.4876914E-03) number of electron 64.0000028 magnetization augmentation part 0.4920056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9382 0.9382 free energy = -0.134504772723E+03 energy without entropy= -0.134519904731E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3921837E-04 (-0.8933085E-05) number of electron 64.0000028 magnetization augmentation part 0.4920598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6578 1.0230 2.2926 free energy = -0.134504733504E+03 energy without entropy= -0.134519900655E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8458046E-05 (-0.1771144E-04) number of electron 64.0000028 magnetization augmentation part 0.4917044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.2687 0.9831 0.7282 free energy = -0.134504725046E+03 energy without entropy= -0.134519984536E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 45( 5) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.3629611E-06 (-0.3798468E-05) number of electron 64.0000028 magnetization augmentation part 0.4917044 magnetization free energy = -0.134504725409E+03 energy without entropy= -0.134519973173E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3367 2 -71.9451 3 -72.2284 4 -93.2303 5 -92.8969 6 -93.0094 7 -92.7659 8 -92.6882 9 -92.6335 10 -80.0740 11 -40.1004 12 -40.0511 13 -40.1485 14 -39.9998 15 -40.0131 16 -40.1312 17 -40.2632 18 -40.1568 19 -44.4136 20 -39.6754 21 -39.7054 22 -39.9868 23 -39.8242 24 -39.8175 25 -39.7490 26 -39.8026 27 -39.7965 28 -42.9403 29 -42.8401 E-fermi : -5.0853 XC(G=0): -1.8717 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4452 2.00000 2 -20.3972 2.00000 3 -20.1043 2.00000 4 -19.6218 2.00000 5 -13.4880 2.00000 6 -12.9857 2.00000 7 -12.7995 2.00000 8 -12.6874 2.00000 9 -12.1423 2.00000 10 -11.4162 2.00000 11 -11.2466 2.00000 12 -10.7070 2.00000 13 -9.4058 2.00000 14 -9.2714 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0.022520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5047254093 eV energy without entropy= -134.5199731733 energy(sigma->0) = -134.50980800 d Force = 0.1143562E-02[ 0.112E-02, 0.117E-02] d Energy = 0.1167691E-02-0.241E-04 d Force =-0.1749281E+00[-0.176E+00,-0.174E+00] d Ewald =-0.1749280E+00-0.871E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.775E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.4168 eigenvalue spectrum of G is 16.4832 11.8525 11.8525 6.3612 3.9335 3.9335 2.3716 2.3716 1.4666 1.4666 0.5675 0.5675 1.1161 1.1161 0.7918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3793741E-03 (-0.3567528E-02) number of electron 64.0000029 magnetization augmentation part 0.4917168 magnetization free energy = -0.134505104420E+03 energy without entropy= -0.134520338738E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 2) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.6484028E-04 (-0.8000068E-04) number of electron 64.0000029 magnetization augmentation part 0.4919624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 0.9152 free energy = -0.134505169261E+03 energy without entropy= -0.134520378372E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 46( 3) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) : 0.5844992E-05 (-0.1225781E-05) number of electron 64.0000029 magnetization augmentation part 0.4919624 magnetization free energy = -0.134505163416E+03 energy without entropy= -0.134520388751E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3356 2 -71.9444 3 -72.2308 4 -93.2307 5 -92.8968 6 -93.0097 7 -92.7657 8 -92.6879 9 -92.6338 10 -80.0798 11 -40.0992 12 -40.0518 13 -40.1481 14 -39.9981 15 -40.0127 16 -40.1329 17 -40.2621 18 -40.1579 19 -44.4156 20 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-0.006280 0.002327 13.93701 6.56294 5.62953 0.000465 -0.009363 0.005642 14.03183 5.42204 7.77641 -0.008406 0.012698 0.014079 13.09196 7.64443 7.63100 -0.012725 0.006747 -0.005354 9.46217 5.75472 8.12335 -0.013451 -0.008509 -0.009848 11.57991 5.12623 9.11264 -0.021309 -0.001650 0.005052 10.38136 3.54083 7.71368 -0.009123 -0.003147 -0.004302 9.01770 4.24445 4.56219 -0.005714 0.006071 -0.010440 8.70449 5.81068 5.10122 0.011153 -0.012509 -0.007286 ----------------------------------------------------------------------------------- total drift: -0.006989 0.000913 0.023597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5051634157 eV energy without entropy= -134.5203887507 energy(sigma->0) = -134.51023853 d Force = 0.4398939E-03[ 0.449E-03, 0.430E-03] d Energy = 0.4380064E-03 0.189E-05 d Force =-0.4195231E-01[-0.421E-01,-0.418E-01] d Ewald =-0.4195235E-01 0.389E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.875E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.2945 eigenvalue spectrum of G is 29.8341 10.8585 10.8585 5.6295 5.5500 5.5500 1.8969 1.8969 1.2582 1.2582 1.3891 1.3891 1.0959 0.7883 0.1649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2382779E-03 (-0.2590615E-02) number of electron 64.0000027 magnetization augmentation part 0.4918823 magnetization free energy = -0.134504930983E+03 energy without entropy= -0.134520215934E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 2) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4415459E-04 (-0.5455287E-04) number of electron 64.0000027 magnetization augmentation part 0.4917609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8240 0.8240 free energy = -0.134504975137E+03 energy without entropy= -0.134520285762E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 47( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5216436E-05 (-0.9570739E-06) number of electron 64.0000027 magnetization augmentation part 0.4917609 magnetization free energy = -0.134504969921E+03 energy without entropy= -0.134520275964E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3365 2 -71.9455 3 -72.2278 4 -93.2308 5 -92.8977 6 -93.0095 7 -92.7658 8 -92.6889 9 -92.6332 10 -80.0778 11 -40.1025 12 -40.0504 13 -40.1498 14 -40.0011 15 -40.0128 16 -40.1309 17 -40.2629 18 -40.1573 19 -44.4166 20 -39.6763 21 -39.7056 22 -39.9873 23 -39.8253 24 -39.8175 25 -39.7472 26 -39.8042 27 -39.7953 28 -42.9382 29 -42.8383 E-fermi : -5.0858 XC(G=0): -1.8738 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4476 2.00000 2 -20.3965 2.00000 3 -20.1046 2.00000 4 -19.6219 2.00000 5 -13.4891 2.00000 6 -12.9863 2.00000 7 -12.7993 2.00000 8 -12.6876 2.00000 9 -12.1427 2.00000 10 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0.008500 -0.009732 -0.005901 ----------------------------------------------------------------------------------- total drift: -0.004823 0.001096 0.021150 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5049699209 eV energy without entropy= -134.5202759645 energy(sigma->0) = -134.51007194 d Force =-0.1983057E-03[-0.199E-03,-0.197E-03] d Energy =-0.1934948E-03-0.481E-05 d Force = 0.1759837E-02[ 0.187E-02, 0.165E-02] d Ewald = 0.1759871E-02-0.340E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.705E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.7943 eigenvalue spectrum of G is 41.6019 9.5888 9.5888 5.8317 4.8373 4.8373 1.7622 1.7622 1.6052 1.6052 1.0357 1.0357 0.3783 0.3783 1.0662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2705980E-02 (-0.6416692E-01) number of electron 64.0000021 magnetization augmentation part 0.4922009 magnetization free energy = -0.134502269158E+03 energy without entropy= -0.134517568433E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1031870E-02 (-0.1319949E-02) number of electron 64.0000021 magnetization augmentation part 0.4918104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 0.9418 free energy = -0.134503301027E+03 energy without entropy= -0.134518678710E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 3) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.9714123E-04 (-0.2488137E-04) number of electron 64.0000021 magnetization augmentation part 0.4916686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 1.0324 2.2373 free energy = -0.134503203886E+03 energy without entropy= -0.134518537729E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 4) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) : 0.3028652E-04 (-0.3702280E-04) number of electron 64.0000021 magnetization augmentation part 0.4920625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 2.2701 1.0093 0.8176 free energy = -0.134503173599E+03 energy without entropy= -0.134518370481E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 48( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3470981E-05 (-0.9154706E-05) number of electron 64.0000021 magnetization augmentation part 0.4920625 magnetization free energy = -0.134503177070E+03 energy without entropy= -0.134518382625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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-.150E-01 -.539E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79576 5.86178 6.25918 0.063521 -0.009449 -0.000128 11.67651 5.61102 6.56518 -0.040197 -0.002230 0.005889 9.41442 5.08950 4.95988 -0.051087 0.035861 0.014152 4.82216 7.24157 6.51617 -0.004413 -0.005951 0.000325 2.07098 5.98763 5.97577 -0.018297 0.001644 -0.001766 4.45752 4.23676 6.33437 -0.003858 0.004985 -0.001932 11.10470 5.38862 4.92831 0.005870 0.001033 -0.001297 13.22166 6.33256 6.91925 0.004848 0.002499 0.013982 10.72500 4.98420 7.89430 -0.001718 -0.001776 0.000357 5.91717 7.48492 5.28774 0.032253 0.007350 -0.041178 3.93269 8.42643 6.69090 0.009990 -0.002641 -0.000671 5.69978 7.00768 7.69407 0.010280 -0.004060 -0.003360 1.69980 7.43219 5.95451 0.008003 0.004540 -0.003158 1.32639 5.28763 7.06099 0.002047 0.000797 -0.007429 1.69129 5.36194 4.67233 0.010400 -0.000685 -0.006653 5.38689 3.96327 5.19674 0.003778 -0.001189 0.000126 3.30850 3.28533 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--------------------------------------------------- free energy TOTEN = -134.5031770704 eV energy without entropy= -134.5183826247 energy(sigma->0) = -134.50824559 d Force =-0.1796484E-02[-0.191E-02,-0.168E-02] d Energy =-0.1792851E-02-0.363E-05 d Force = 0.4461415E-01[ 0.416E-01, 0.476E-01] d Ewald = 0.4461568E-01-0.154E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.899E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.6379 eigenvalue spectrum of G is 38.7925 8.9259 8.9259 6.6465 3.8890 3.8890 2.0770 2.0770 2.5136 2.5136 0.7225 1.0661 1.0661 0.7319 0.7319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2654357E-02 (-0.6126285E-01) number of electron 64.0000018 magnetization augmentation part 0.4921339 magnetization free energy = -0.134500519243E+03 energy without entropy= -0.134515807324E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9844455E-03 (-0.1244886E-02) number of electron 64.0000018 magnetization augmentation part 0.4914715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 0.9218 free energy = -0.134501503688E+03 energy without entropy= -0.134516885207E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1046773E-03 (-0.2352499E-04) number of electron 64.0000018 magnetization augmentation part 0.4914647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6294 1.0181 2.2407 free energy = -0.134501399011E+03 energy without entropy= -0.134516725972E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 49( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2246323E-04 (-0.4507658E-04) number of electron 64.0000018 magnetization augmentation part 0.4919793 magnetization eigenvalues of (default mixing * dielectric matrix) 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-0.000225 0.003767 9.41766 5.08738 4.96130 -0.045734 0.033794 0.009220 4.81790 7.24205 6.51691 0.003913 -0.010584 -0.005211 2.06679 5.98805 5.97740 -0.016663 -0.006596 -0.006473 4.45425 4.23721 6.33513 -0.004122 0.009180 -0.000985 11.10791 5.38779 4.92789 0.006759 0.010078 -0.000639 13.22586 6.33202 6.91637 0.007596 -0.000671 0.015024 10.72927 4.98460 7.89411 -0.003359 -0.001474 0.006345 5.91321 7.48425 5.28759 0.015692 0.007300 -0.029131 3.92852 8.42691 6.69164 0.010419 -0.001058 -0.002845 5.69536 7.00821 7.69504 0.011682 -0.001876 -0.005577 1.69525 7.43230 5.95525 0.008525 0.008308 -0.003105 1.32197 5.28867 7.06241 0.001462 -0.001469 -0.004503 1.68714 5.36145 4.67418 0.012359 0.001160 -0.005035 5.38407 3.96694 5.19727 0.004932 -0.003012 -0.000610 3.30598 3.28496 6.25461 0.009116 -0.004993 0.002292 5.19462 4.02916 7.61428 0.015257 -0.001760 0.001104 5.56194 7.72359 4.41389 0.025331 -0.010557 0.033633 11.49163 6.61386 4.16242 -0.007673 -0.005117 0.005578 11.72010 4.18611 4.28328 -0.014054 -0.007069 -0.000318 13.93648 6.57135 5.61993 0.001399 -0.008569 0.007689 14.05094 5.41868 7.75847 -0.015162 0.010392 0.020246 13.10283 7.63831 7.63408 -0.016046 0.008387 -0.003966 9.47395 5.75971 8.12148 -0.012777 -0.007027 -0.006924 11.58802 5.12420 9.11397 -0.018905 0.000253 -0.002686 10.38447 3.54293 7.71460 -0.006119 -0.003159 -0.003148 9.02686 4.23758 4.56773 -0.006221 0.012642 -0.007871 8.71098 5.80633 5.09876 0.014137 -0.019087 -0.005456 ----------------------------------------------------------------------------------- total drift: 0.014578 0.001077 0.006367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5013767298 eV energy without entropy= -134.5165731668 energy(sigma->0) = -134.50644221 d Force =-0.1856306E-02[-0.194E-02,-0.178E-02] d Energy =-0.1800341E-02-0.560E-04 d Force = 0.2355234E+00[ 0.234E+00, 0.237E+00] d Ewald = 0.2355251E+00-0.177E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.870E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.5880 eigenvalue spectrum of G is 33.4368 12.0459 12.0459 5.2138 5.2138 3.4009 1.7133 1.7133 2.4891 2.4891 0.0036 0.9148 0.9148 1.1120 1.1120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3323214E-03 (-0.1775233E-02) number of electron 64.0000019 magnetization augmentation part 0.4918304 magnetization free energy = -0.134501044226E+03 energy without entropy= -0.134516292386E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3592492E-04 (-0.4201704E-04) number of electron 64.0000019 magnetization augmentation part 0.4916730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8987 0.8987 free energy = -0.134501080151E+03 energy without entropy= -0.134516359808E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 50( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2557529E-05 (-0.6703911E-06) number of electron 64.0000019 magnetization augmentation part 0.4916730 magnetization free energy = -0.134501077593E+03 energy without entropy= -0.134516346509E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3340 2 -71.9450 3 -72.2304 4 -93.2297 5 -92.8944 6 -93.0079 7 -92.7683 8 -92.6877 9 -92.6301 10 -80.0768 11 -40.1023 12 -40.0476 13 -40.1497 14 -39.9972 15 -40.0131 16 -40.1307 17 -40.2609 18 -40.1561 19 -44.4095 20 -39.6817 21 -39.7075 22 -39.9869 23 -39.8273 24 -39.8213 25 -39.7421 26 -39.8027 27 -39.7900 28 -42.9390 29 -42.8393 E-fermi : -5.0860 XC(G=0): -1.8792 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4436 2.00000 2 -20.3982 2.00000 3 -20.1026 2.00000 4 -19.6237 2.00000 5 -13.4858 2.00000 6 -12.9874 2.00000 7 -12.7985 2.00000 8 -12.6902 2.00000 9 -12.1396 2.00000 10 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-0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021 0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.527 -3.446 -0.021 0.009 0.007 0.005 -0.005 -0.003 -3.446 1.655 0.030 -0.004 -0.003 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.009 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.007 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2146.56201 -225.35672 -238.80240 230.07499 -63.50959 12.16728 Hartree 2490.95646 484.65730 447.01369 131.68975 -50.19227 3.72095 E(xc) -230.19791 -230.92719 -230.83950 0.21279 -0.00917 0.11587 Local -5277.47747 -914.02942 -861.46306 -357.78270 115.01295 -10.69835 n-local 108.59864 106.85533 104.63872 1.32897 0.63689 0.25918 augment -20.33120 -20.08474 -20.94430 0.05878 0.18424 -0.26968 Kinetic 773.84884 790.06186 791.66395 -5.37956 -2.15098 -5.38383 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5713441 -3.3542787 -3.2635966 0.2030153 -0.0279370 -0.0885899 in kB -1.9072913 -2.4880321 -2.4207687 0.1505863 -0.0207223 -0.0657114 external PRESSURE = -2.2720307 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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5.09844 0.015855 -0.018846 -0.004989 ----------------------------------------------------------------------------------- total drift: 0.003544 -0.004442 0.006043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5010775934 eV energy without entropy= -134.5163465088 energy(sigma->0) = -134.50616723 d Force =-0.3014544E-03[-0.304E-03,-0.299E-03] d Energy =-0.2991364E-03-0.232E-05 d Force = 0.6457325E-01[ 0.645E-01, 0.647E-01] d Ewald = 0.6457322E-01 0.205E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.812E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.7531 eigenvalue spectrum of G is 46.8569 8.8613 8.8613 3.6811 3.6811 2.1128 1.9207 2.5885 2.2250 2.2250 0.4376 1.1666 0.7523 0.7523 0.1744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5262421E-03 (-0.6222220E-02) number of electron 64.0000019 magnetization augmentation part 0.4916211 magnetization free energy = -0.134501606393E+03 energy without entropy= -0.134516848649E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 2) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.1125735E-03 (-0.1389038E-03) number of electron 64.0000019 magnetization augmentation part 0.4918124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 0.9092 free energy = -0.134501718967E+03 energy without entropy= -0.134516938343E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 3) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) : 0.1133099E-04 (-0.2177724E-05) number of electron 64.0000019 magnetization augmentation part 0.4918054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6805 1.0024 2.3586 free energy = -0.134501707636E+03 energy without entropy= -0.134516945747E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 51( 4) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) :-0.4463864E-06 (-0.6276364E-05) number of electron 64.0000019 magnetization augmentation part 0.4918054 magnetization free energy = -0.134501708082E+03 energy without entropy= -0.134516991664E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3351 2 -71.9455 3 -72.2299 4 -93.2301 5 -92.8941 6 -93.0081 7 -92.7685 8 -92.6872 9 -92.6308 10 -80.0725 11 -40.1018 12 -40.0482 13 -40.1489 14 -39.9961 15 -40.0120 16 -40.1308 17 -40.2604 18 -40.1571 19 -44.4104 20 -39.6808 21 -39.7074 22 -39.9861 23 -39.8253 24 -39.8199 25 -39.7441 26 -39.8023 27 -39.7909 28 -42.9390 29 -42.8395 E-fermi : -5.0862 XC(G=0): -1.8804 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4414 2.00000 2 -20.3978 2.00000 3 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component: 1 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.781 -0.014 -0.006 -12.835 -0.021 0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.528 -3.447 -0.021 0.010 0.006 0.004 -0.005 -0.002 -3.447 1.656 0.030 -0.004 -0.002 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.010 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2146.32921 -225.30063 -238.64511 229.83090 -63.40854 12.35324 Hartree 2490.72675 484.75036 447.11368 131.47491 -50.19639 3.82515 E(xc) -230.19784 -230.92712 -230.83834 0.21297 -0.00886 0.11599 Local -5277.01504 -914.20624 -861.69678 -357.32082 114.94583 -10.97617 n-local 108.60384 106.85588 104.63892 1.32676 0.64229 0.25920 augment -20.33282 -20.08479 -20.94573 0.05853 0.18262 -0.26971 Kinetic 773.82669 790.07318 791.63250 -5.37913 -2.18628 -5.39076 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5899217 -3.3700596 -3.2715743 0.2041137 -0.0293292 -0.0830720 in kB -1.9210713 -2.4997375 -2.4266862 0.1514011 -0.0217549 -0.0616186 external PRESSURE = -2.2824983 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 ----------------------------------------------------------------------------------------------- 0.348E+02 0.214E+02 -.148E+02 -.347E+02 -.200E+02 0.149E+02 -.885E-01 -.144E+01 -.967E-01 0.115E-01 -.217E-02 -.362E-02 -.316E+02 -.105E+02 -.257E+02 0.305E+02 0.114E+02 0.245E+02 0.103E+01 -.860E+00 0.128E+01 -.724E-02 0.411E-02 0.311E-02 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0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.417E+02 0.279E+01 0.611E+01 0.278E+01 -.584E-03 0.845E-03 0.252E-03 0.508E+02 -.477E+02 0.104E+01 -.558E+02 0.528E+02 -.252E-01 0.504E+01 -.511E+01 -.102E+01 0.461E-05 -.191E-03 -.926E-05 ----------------------------------------------------------------------------------------------- 0.308E+02 -.423E+01 0.150E+02 -.128E-12 -.497E-13 -.557E-13 -.309E+02 0.421E+01 -.149E+02 0.281E-01 0.109E-01 0.101E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79179 5.86191 6.26222 0.061740 -0.005040 -0.006244 11.68053 5.60914 6.56464 -0.038134 -0.000974 0.007559 9.41725 5.08786 4.96070 -0.044403 0.032566 0.009919 4.81849 7.24211 6.51655 -0.000316 -0.008797 0.000030 2.06762 5.98809 5.97711 -0.021977 -0.003319 -0.005303 4.45492 4.23726 6.33494 -0.004698 0.005836 -0.000779 11.10755 5.38823 4.92790 0.004584 0.001098 0.001182 13.22523 6.33182 6.91735 0.005391 0.003081 0.013800 10.72849 4.98444 7.89433 -0.003394 -0.004631 0.001158 5.91410 7.48472 5.28777 -0.001236 0.003526 -0.033133 3.92895 8.42690 6.69173 0.011358 -0.002233 -0.003581 5.69583 7.00810 7.69471 0.011823 -0.001427 -0.004942 1.69580 7.43250 5.95531 0.010827 0.005457 -0.003695 1.32183 5.28871 7.06168 0.004935 -0.000454 -0.005022 1.68790 5.36147 4.67400 0.013237 0.001559 -0.007001 5.38466 3.96609 5.19714 0.004924 -0.000832 -0.000464 3.30654 3.28502 6.25457 0.010598 -0.003880 0.002664 5.19540 4.02946 7.61411 0.015436 -0.001242 0.000531 5.56313 7.72335 4.41371 0.022671 -0.008702 0.028834 11.49145 6.61374 4.16210 -0.004492 -0.001442 0.004499 11.71925 4.18586 4.28367 -0.013077 -0.003629 0.000091 13.93683 6.57021 5.62130 0.002386 -0.007956 0.006423 14.05020 5.41920 7.76017 -0.014678 0.008511 0.021480 13.10166 7.63876 7.63405 -0.013973 0.006888 -0.004789 9.47290 5.75890 8.12170 -0.012934 -0.005479 -0.007125 11.58729 5.12453 9.11387 -0.016723 -0.000003 -0.000451 10.38423 3.54259 7.71430 -0.004432 -0.001425 -0.002242 9.02649 4.23816 4.56677 -0.003312 0.012565 -0.007533 8.71020 5.80649 5.09865 0.017874 -0.019621 -0.005864 ----------------------------------------------------------------------------------- total drift: -0.015566 -0.006804 0.013781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5017080820 eV energy without entropy= -134.5169916641 energy(sigma->0) = -134.50680261 d Force = 0.5923402E-03[ 0.569E-03, 0.616E-03] d Energy = 0.6304886E-03-0.381E-04 d Force = 0.1941759E-01[ 0.192E-01, 0.196E-01] d Ewald = 0.1941762E-01-0.290E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.773E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.9854 eigenvalue spectrum of G is 41.3803 12.3661 12.3661 3.0624 3.0624 3.1914 3.1914 0.8518 2.0251 2.0251 2.0245 1.1666 1.1666 1.2849 0.6155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5358208E-03 (-0.6156290E-02) number of electron 64.0000019 magnetization augmentation part 0.4915418 magnetization free energy = -0.134502243456E+03 energy without entropy= -0.134517491098E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 2) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.9703707E-04 (-0.1270150E-03) number of electron 64.0000019 magnetization augmentation part 0.4918607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 0.9342 free energy = -0.134502340493E+03 energy without entropy= -0.134517541309E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 52( 3) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) : 0.9633981E-05 (-0.2627853E-05) number of electron 64.0000019 magnetization augmentation part 0.4918607 magnetization free energy = -0.134502330859E+03 energy without entropy= -0.134517548088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test 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for first ion, spin component: 1 7.528 -3.447 -0.021 0.012 0.006 0.005 -0.005 -0.003 -3.447 1.656 0.030 -0.006 -0.002 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.012 -0.006 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.006 -0.002 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.90305 -225.13959 -238.30960 229.64569 -63.36031 12.52458 Hartree 2490.45655 484.92729 447.34503 131.29957 -50.21314 3.93936 E(xc) -230.19696 -230.92693 -230.83635 0.21315 -0.00843 0.11621 Local -5276.30744 -914.55233 -862.22091 -356.95436 114.94020 -11.25140 n-local 108.58429 106.85665 104.62610 1.32482 0.64808 0.26007 augment -20.32892 -20.08105 -20.94356 0.05810 0.18164 -0.26952 Kinetic 773.86280 790.11126 791.62590 -5.38273 -2.21329 -5.39581 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5573494 -3.3354146 -3.2441120 0.2042467 -0.0252505 -0.0765058 in kB -1.8969107 -2.4740397 -2.4063161 0.1514997 -0.0187295 -0.0567481 external PRESSURE = -2.2590888 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 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79331 5.86178 6.26137 0.068979 -0.003647 -0.007730 11.67902 5.60966 6.56489 -0.041963 -0.000110 0.009169 9.41621 5.08845 4.96053 -0.053652 0.038771 0.011521 4.81990 7.24202 6.51628 -0.003015 -0.010845 -0.001319 2.06898 5.98810 5.97656 -0.024867 -0.005002 -0.003539 4.45594 4.23704 6.33470 -0.001487 0.007330 0.000807 11.10648 5.38843 4.92802 0.007547 0.000523 0.001619 13.22384 6.33208 6.91849 0.004829 0.000719 0.009570 10.72702 4.98418 7.89438 -0.000163 -0.001573 -0.003203 5.91527 7.48480 5.28749 0.020056 0.003081 -0.029156 3.93027 8.42663 6.69154 0.011257 -0.001608 -0.003442 5.69720 7.00797 7.69435 0.012881 -0.002306 -0.003920 1.69732 7.43250 5.95505 0.010222 0.005839 -0.003921 1.32334 5.28839 7.06116 0.004492 0.000334 -0.006179 1.68932 5.36168 4.67333 0.012643 0.001441 -0.006935 5.38557 3.96504 5.19691 0.003997 -0.001136 0.000263 3.30748 3.28516 6.25489 0.008051 -0.006246 0.002739 5.19674 4.02956 7.61389 0.014038 -0.001126 -0.001197 5.56467 7.72300 4.41339 0.019942 -0.007361 0.024570 11.49102 6.61349 4.16186 -0.005245 -0.000984 0.004909 11.71792 4.18573 4.28406 -0.014403 -0.003443 0.000825 13.93691 6.56884 5.62289 0.001080 -0.008118 0.007935 14.04732 5.41970 7.76306 -0.014907 0.009026 0.022188 13.09997 7.63975 7.63361 -0.015009 0.008034 -0.003490 9.47114 5.75813 8.12180 -0.014619 -0.006234 -0.007004 11.58597 5.12481 9.11369 -0.018196 -0.000653 0.001330 10.38381 3.54223 7.71413 -0.006479 -0.003368 -0.002134 9.02526 4.23929 4.56583 -0.005016 0.009962 -0.008005 8.70931 5.80718 5.09890 0.019007 -0.021297 -0.006270 ----------------------------------------------------------------------------------- total drift: 0.002157 -0.001575 0.009940 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5023308595 eV energy without entropy= -134.5175480884 energy(sigma->0) = -134.50740327 d Force = 0.6070040E-03[ 0.627E-03, 0.587E-03] d Energy = 0.6227775E-03-0.158E-04 d Force =-0.7038570E-01[-0.706E-01,-0.701E-01] d Ewald =-0.7038581E-01 0.112E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.909E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.8136 eigenvalue spectrum of G is 33.8266 14.3044 9.7776 9.7776 2.6953 2.6953 2.2200 2.2200 1.3018 2.3981 2.3981 1.3456 1.3456 0.3485 0.5502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 1) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) : 0.4645663E-04 (-0.9690767E-03) number of electron 64.0000018 magnetization augmentation part 0.4916966 magnetization free energy = -0.134502294037E+03 energy without entropy= -0.134517565512E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 2) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1327569E-04 (-0.1796036E-04) number of electron 64.0000018 magnetization augmentation part 0.4916423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7803 0.7803 free energy = -0.134502307313E+03 energy without entropy= -0.134517571761E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 53( 3) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) : 0.1764197E-05 (-0.5747373E-06) number of electron 64.0000018 magnetization augmentation part 0.4916423 magnetization free energy = -0.134502305548E+03 energy without entropy= -0.134517563197E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3333 2 -71.9441 3 -72.2307 4 -93.2295 5 -92.8949 6 -93.0078 7 -92.7673 8 -92.6879 9 -92.6302 10 -80.0780 11 -40.1015 12 -40.0493 13 -40.1497 14 -39.9976 15 -40.0117 16 -40.1299 17 -40.2613 18 -40.1564 19 -44.4123 20 -39.6795 21 -39.7066 22 -39.9857 23 -39.8264 24 -39.8220 25 -39.7443 26 -39.8015 27 -39.7924 28 -42.9395 29 -42.8403 E-fermi : -5.0862 XC(G=0): -1.8801 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band 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------------------------ 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 2145.99037 -225.08886 -238.32910 229.63187 -63.48672 12.49430 Hartree 2490.61662 484.91818 447.29789 131.31490 -50.27404 3.90783 E(xc) -230.19789 -230.92722 -230.83695 0.21293 -0.00899 0.11643 Local -5276.58098 -914.58121 -862.16805 -356.97248 115.10840 -11.17876 n-local 108.58316 106.86195 104.63367 1.32421 0.64603 0.25978 augment -20.33031 -20.08415 -20.94502 0.05898 0.18260 -0.27007 Kinetic 773.86761 790.09003 791.61916 -5.37143 -2.19086 -5.41341 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5821240 -3.3420025 -3.2591013 0.1989891 -0.0235654 -0.0839022 in kB -1.9152873 -2.4789262 -2.4174344 0.1475999 -0.0174796 -0.0622343 external PRESSURE = -2.2705493 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.214E+02 -.148E+02 -.347E+02 -.200E+02 0.148E+02 -.862E-01 -.145E+01 -.800E-01 0.380E-03 -.198E-02 -.647E-02 -.317E+02 -.106E+02 -.258E+02 0.306E+02 0.115E+02 0.245E+02 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0.001160 13.22405 6.33230 6.91831 -0.001495 -0.002616 0.005779 10.72706 4.98412 7.89427 -0.001211 -0.000236 -0.000839 5.91504 7.48425 5.28711 0.020857 0.007030 -0.031328 3.93044 8.42647 6.69129 0.009963 -0.000099 -0.002720 5.69740 7.00804 7.69430 0.012392 -0.002238 -0.004274 1.69730 7.43252 5.95505 0.009726 0.005313 -0.003163 1.32335 5.28846 7.06138 0.003182 -0.000361 -0.004749 1.68930 5.36166 4.67346 0.012450 0.001705 -0.005016 5.38543 3.96549 5.19687 0.004173 -0.001675 -0.000012 3.30758 3.28491 6.25498 0.007397 -0.005906 0.002520 5.19685 4.02921 7.61393 0.013304 -0.000879 -0.001501 5.56408 7.72324 4.41323 0.021974 -0.008463 0.027391 11.49091 6.61349 4.16215 -0.005171 -0.001293 0.004496 11.71778 4.18574 4.28383 -0.013561 -0.003956 0.001086 13.93669 6.56919 5.62240 0.000995 -0.008346 0.008953 14.04753 5.41989 7.76263 -0.012792 0.008246 0.022128 13.10007 7.63984 7.63342 -0.014461 0.009289 -0.002851 9.47135 5.75842 8.12129 -0.014407 -0.006565 -0.006371 11.58578 5.12466 9.11380 -0.017921 -0.000669 0.000553 10.38369 3.54227 7.71412 -0.006417 -0.004354 -0.002346 9.02529 4.23939 4.56610 -0.006386 0.008389 -0.010025 8.70963 5.80734 5.09894 0.014938 -0.018410 -0.005382 ----------------------------------------------------------------------------------- total drift: 0.000339 0.000094 0.010984 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5023055483 eV energy without entropy= -134.5175631967 energy(sigma->0) = -134.50739143 d Force =-0.2269077E-04[-0.270E-04,-0.184E-04] d Energy =-0.2531116E-04 0.262E-05 d Force =-0.1185450E+00[-0.118E+00,-0.119E+00] d Ewald =-0.1185450E+00-0.258E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.775E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.8165 eigenvalue spectrum of G is 35.9613 14.4260 8.4246 8.4246 3.1355 3.5249 3.5249 2.6977 2.4422 1.2384 1.2384 0.0931 0.7441 0.6858 0.6858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8225757E-03 (-0.8933034E-02) number of electron 64.0000018 magnetization augmentation part 0.4919962 magnetization free energy = -0.134501484737E+03 energy without entropy= -0.134516749002E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 2) --------------------------------------- eigenvalue-minimisations : 391 total energy-change (2. order) :-0.1490157E-03 (-0.1935474E-03) number of electron 64.0000018 magnetization augmentation part 0.4919639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9381 0.9381 free energy = -0.134501633752E+03 energy without entropy= -0.134516939936E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 3) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.1294827E-04 (-0.4226126E-05) number of electron 64.0000018 magnetization augmentation part 0.4918502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5689 1.0514 2.0865 free energy = -0.134501620804E+03 energy without entropy= -0.134516905370E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 54( 4) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.4770884E-05 (-0.4783432E-05) number of electron 64.0000018 magnetization augmentation part 0.4918502 magnetization free energy = -0.134501616033E+03 energy without entropy= -0.134516846376E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3318 2 -71.9439 3 -72.2328 4 -93.2285 5 -92.8961 6 -93.0062 7 -92.7676 8 -92.6884 9 -92.6301 10 -80.0824 11 -40.1005 12 -40.0478 13 -40.1504 14 -39.9990 15 -40.0150 16 -40.1290 17 -40.2600 18 -40.1540 19 -44.4163 20 -39.6791 21 -39.7058 22 -39.9848 23 -39.8273 24 -39.8225 25 -39.7433 26 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47 1.1216 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4490 2.00000 2 -20.3994 2.00000 3 -20.1007 2.00000 4 -19.6237 2.00000 5 -13.4893 2.00000 6 -12.9861 2.00000 7 -12.7990 2.00000 8 -12.6893 2.00000 9 -12.1417 2.00000 10 -11.4159 2.00000 11 -11.2476 2.00000 12 -10.7066 2.00000 13 -9.4069 2.00000 14 -9.2731 2.00000 15 -9.0528 2.00000 16 -8.8908 2.00000 17 -8.6690 2.00000 18 -8.4486 2.00000 19 -8.1471 2.00000 20 -8.0431 2.00000 21 -7.7973 2.00000 22 -7.6406 2.00000 23 -7.4103 2.00000 24 -7.3163 2.00000 25 -7.2700 2.00000 26 -7.2137 2.00000 27 -7.1405 2.00000 28 -6.9667 2.00000 29 -6.8021 2.00000 30 -5.7742 2.00001 31 -5.5030 2.01208 32 -5.2494 1.98786 33 -0.5771 -0.00000 34 -0.2749 -0.00000 35 0.0050 -0.00000 36 0.0911 -0.00000 37 0.1597 -0.00000 38 0.3683 0.00000 39 0.5387 0.00000 40 0.5981 0.00000 41 0.6925 0.00000 42 0.7541 0.00000 43 0.8817 0.00000 44 0.9762 0.00000 45 1.0302 0.00000 46 1.1484 0.00000 47 1.1755 0.00000 k-point 4 : 0.0000 0.5000 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-------------------------------------------------------------------------------------------------------- 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.527 -3.446 -0.022 0.011 0.008 0.005 -0.005 -0.003 -3.446 1.655 0.030 -0.005 -0.004 -0.004 0.003 0.002 -0.022 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.011 -0.005 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.84295 -225.05789 -238.28412 230.06124 -63.44195 12.30939 Hartree 2490.54395 484.88588 447.32896 131.61835 -50.19672 3.82368 E(xc) -230.19893 -230.92926 -230.83951 0.21293 -0.00902 0.11603 Local -5276.35888 -914.56320 -862.23737 -357.68209 114.97115 -10.93986 n-local 108.56856 106.86481 104.62470 1.33129 0.64278 0.25816 augment -20.32564 -20.08210 -20.94322 0.05820 0.18294 -0.26903 Kinetic 773.90560 790.09140 791.64762 -5.38723 -2.17979 -5.38664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5530970 -3.3210658 -3.2336561 0.2127010 -0.0306231 -0.0882578 in kB -1.8937566 -2.4633965 -2.3985604 0.1577707 -0.0227146 -0.0654651 external PRESSURE = -2.2519045 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 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0.002528 0.009212 9.41767 5.08751 4.96042 -0.058966 0.044834 0.016998 4.81813 7.24229 6.51660 -0.004307 -0.011675 0.003908 2.06701 5.98801 5.97692 -0.007035 -0.001184 -0.003784 4.45453 4.23757 6.33479 0.005112 0.001114 0.003468 11.10768 5.38806 4.92794 0.012959 0.002705 -0.005316 13.22535 6.33179 6.91785 0.001564 0.002031 0.004262 10.72898 4.98431 7.89426 -0.006095 0.001681 0.001831 5.91284 7.48481 5.28758 0.043742 0.000588 -0.023236 3.92855 8.42687 6.69192 0.009596 -0.000821 -0.002907 5.69543 7.00828 7.69487 0.011390 -0.001357 -0.006355 1.69561 7.43258 5.95516 0.009121 0.003389 -0.003169 1.32231 5.28842 7.06189 0.001625 -0.000980 -0.004677 1.68766 5.36158 4.67372 0.010969 0.000569 -0.006981 5.38455 3.96630 5.19714 0.003492 -0.001826 0.000324 3.30642 3.28531 6.25454 0.006820 -0.005880 0.002240 5.19512 4.02955 7.61424 0.011878 -0.000637 -0.003519 5.56270 7.72343 4.41366 0.015741 -0.005004 0.014378 11.49166 6.61370 4.16213 -0.006797 -0.003119 0.005679 11.71973 4.18590 4.28336 -0.015000 -0.002496 0.002170 13.93680 6.57034 5.62146 0.000387 -0.008696 0.010969 14.04974 5.41848 7.76031 -0.014516 0.008983 0.022582 13.10199 7.63877 7.63442 -0.015311 0.006409 -0.003334 9.47353 5.75910 8.12183 -0.013852 -0.007112 -0.006638 11.58800 5.12456 9.11363 -0.017748 -0.000442 0.000172 10.38470 3.54265 7.71451 -0.006500 -0.005005 -0.002740 9.02680 4.23781 4.56701 -0.007427 0.007165 -0.010165 8.71058 5.80627 5.09855 0.019743 -0.023542 -0.006108 ----------------------------------------------------------------------------------- total drift: 0.015938 -0.002632 0.008929 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5016160333 eV energy without entropy= -134.5168463763 energy(sigma->0) = -134.50669281 d Force =-0.7124843E-03[-0.752E-03,-0.673E-03] d Energy =-0.6895150E-03-0.230E-04 d Force = 0.7146108E-01[ 0.710E-01, 0.719E-01] d Ewald = 0.7146106E-01 0.178E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.845E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.2700 eigenvalue spectrum of G is 29.8150 15.4669 7.0828 7.0828 3.0033 2.1592 2.1592 2.6778 2.6778 3.0384 1.7766 0.0083 1.1074 0.4972 0.4972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2972836E-03 (-0.1146650E-02) number of electron 64.0000018 magnetization augmentation part 0.4920993 magnetization free energy = -0.134501323521E+03 energy without entropy= -0.134516576304E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 2) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1763309E-04 (-0.2623355E-04) number of electron 64.0000018 magnetization augmentation part 0.4919028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.134501341154E+03 energy without entropy= -0.134516629902E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 55( 3) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.2052286E-05 (-0.6164796E-06) number of electron 64.0000018 magnetization augmentation part 0.4919028 magnetization free energy = -0.134501339101E+03 energy without entropy= -0.134516624009E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3332 2 -71.9453 3 -72.2304 4 -93.2284 5 -92.8960 6 -93.0067 7 -92.7683 8 -92.6886 9 -92.6298 10 -80.0756 11 -40.1000 12 -40.0484 13 -40.1504 14 -39.9991 15 -40.0148 16 -40.1285 17 -40.2604 18 -40.1547 19 -44.4151 20 -39.6810 21 -39.7069 22 -39.9865 23 -39.8281 24 -39.8220 25 -39.7425 26 -39.8018 27 -39.7914 28 -42.9397 29 -42.8412 E-fermi : -5.0864 XC(G=0): -1.8794 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4448 2.00000 2 -20.3986 2.00000 3 -20.1020 2.00000 4 -19.6242 2.00000 5 -13.4878 2.00000 6 -12.9866 2.00000 7 -12.7992 2.00000 8 -12.6898 2.00000 9 -12.1409 2.00000 10 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-0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.528 -3.447 -0.021 0.010 0.008 0.005 -0.005 -0.003 -3.447 1.655 0.030 -0.004 -0.004 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.010 -0.004 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.95332 -225.12179 -238.36925 230.17589 -63.46602 12.25134 Hartree 2490.60574 484.80569 447.27059 131.71572 -50.18335 3.78092 E(xc) -230.20064 -230.93071 -230.84157 0.21289 -0.00898 0.11573 Local -5276.53661 -914.41303 -862.11344 -357.89855 114.97328 -10.84416 n-local 108.57304 106.86571 104.63317 1.33446 0.63832 0.25982 augment -20.32747 -20.08414 -20.94465 0.05811 0.18338 -0.26923 Kinetic 773.89708 790.07561 791.64489 -5.38994 -2.16902 -5.38059 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5662604 -3.3333718 -3.2509638 0.2085864 -0.0324000 -0.0861744 in kB -1.9035205 -2.4725244 -2.4113984 0.1547187 -0.0240327 -0.0639198 external PRESSURE = -2.2624811 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 ----------------------------------------------------------------------------------------------- 0.348E+02 0.214E+02 -.147E+02 -.347E+02 -.200E+02 0.148E+02 -.857E-01 -.145E+01 -.795E-01 0.146E-01 -.503E-02 -.397E-02 -.315E+02 -.106E+02 -.257E+02 0.304E+02 0.114E+02 0.244E+02 0.103E+01 -.869E+00 0.129E+01 -.965E-02 0.169E-02 0.101E-02 0.599E+02 0.355E+02 0.609E+02 -.531E+02 -.360E+02 -.545E+02 -.690E+01 0.539E+00 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0.026719 0.002348 -0.018139 3.92786 8.42705 6.69210 0.011067 -0.003238 -0.002470 5.69469 7.00840 7.69503 0.012969 -0.002014 -0.004158 1.69494 7.43248 5.95523 0.009512 0.003958 -0.002815 1.32194 5.28839 7.06225 0.002605 -0.000409 -0.005759 1.68694 5.36152 4.67388 0.011917 0.000659 -0.006002 5.38418 3.96665 5.19723 0.003704 -0.001678 0.000688 3.30588 3.28541 6.25439 0.007877 -0.005545 0.002344 5.19440 4.02959 7.61435 0.013327 -0.000895 -0.001741 5.56198 7.72352 4.41383 0.015001 -0.004528 0.013363 11.49186 6.61375 4.16211 -0.005582 -0.001133 0.004190 11.72055 4.18597 4.28315 -0.014811 -0.001955 0.002236 13.93676 6.57099 5.62079 0.001370 -0.009028 0.010618 14.05059 5.41802 7.75911 -0.013145 0.008369 0.022812 13.10280 7.63828 7.63465 -0.014603 0.006534 -0.003339 9.47446 5.75947 8.12200 -0.013960 -0.006337 -0.006353 11.58888 5.12451 9.11358 -0.017475 -0.000120 -0.000914 10.38502 3.54293 7.71469 -0.005568 -0.004694 -0.002839 9.02724 4.23721 4.56754 -0.005524 0.009755 -0.009352 8.71110 5.80581 5.09851 0.012711 -0.016172 -0.004804 ----------------------------------------------------------------------------------- total drift: 0.001771 -0.003625 0.006017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5013391014 eV energy without entropy= -134.5166240089 energy(sigma->0) = -134.50643407 d Force =-0.2816113E-03[-0.278E-03,-0.285E-03] d Energy =-0.2769319E-03-0.468E-05 d Force = 0.3865614E-01[ 0.386E-01, 0.387E-01] d Ewald = 0.3865610E-01 0.435E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.583E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.2614 eigenvalue spectrum of G is 34.2220 12.6751 12.6751 8.1852 8.1852 2.6787 2.8894 2.8894 1.6524 1.6524 2.9868 0.3572 1.1125 1.1125 0.6474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5816840E-03 (-0.6577967E-02) number of electron 64.0000018 magnetization augmentation part 0.4917958 magnetization free energy = -0.134501922838E+03 energy without entropy= -0.134517186550E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 2) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.1043827E-03 (-0.1350899E-03) number of electron 64.0000018 magnetization augmentation part 0.4919559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 0.9397 free energy = -0.134502027220E+03 energy without entropy= -0.134517259167E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 3) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1365629E-04 (-0.2248073E-05) number of electron 64.0000018 magnetization augmentation part 0.4919586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6915 1.0082 2.3748 free energy = -0.134502013564E+03 energy without entropy= -0.134517273206E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 56( 4) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.3407257E-05 (-0.6098175E-05) number of electron 64.0000018 magnetization augmentation part 0.4919586 magnetization free energy = -0.134502010157E+03 energy without entropy= -0.134517325502E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3344 2 -71.9459 3 -72.2293 4 -93.2288 5 -92.8962 6 -93.0070 7 -92.7684 8 -92.6888 9 -92.6297 10 -80.0713 11 -40.1015 12 -40.0480 13 -40.1498 14 -39.9989 15 -40.0133 16 -40.1291 17 -40.2602 18 -40.1553 19 -44.4136 20 -39.6801 21 -39.7068 22 -39.9857 23 -39.8283 24 -39.8210 25 -39.7438 26 -39.8016 27 -39.7919 28 -42.9400 29 -42.8402 E-fermi : -5.0868 XC(G=0): -1.8775 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4418 2.00000 2 -20.3985 2.00000 3 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-12.1399 2.00000 10 -11.4150 2.00000 11 -11.2463 2.00000 12 -10.7054 2.00000 13 -9.4058 2.00000 14 -9.2729 2.00000 15 -9.0523 2.00000 16 -8.8910 2.00000 17 -8.6677 2.00000 18 -8.4486 2.00000 19 -8.1450 2.00000 20 -8.0431 2.00000 21 -7.7962 2.00000 22 -7.6403 2.00000 23 -7.4104 2.00000 24 -7.3157 2.00000 25 -7.2704 2.00000 26 -7.2135 2.00000 27 -7.1397 2.00000 28 -6.9667 2.00000 29 -6.7995 2.00000 30 -5.7752 2.00001 31 -5.5019 2.01244 32 -5.2496 1.98713 33 -0.5800 -0.00000 34 -0.2070 -0.00000 35 0.0014 -0.00000 36 0.1007 -0.00000 37 0.2205 -0.00000 38 0.4138 0.00000 39 0.5025 0.00000 40 0.6139 0.00000 41 0.6727 0.00000 42 0.8294 0.00000 43 0.8516 0.00000 44 0.9421 0.00000 45 1.0079 0.00000 46 1.0200 0.00000 47 1.0755 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.528 -3.447 -0.021 0.011 0.006 0.004 -0.005 -0.003 -3.447 1.656 0.030 -0.005 -0.003 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.006 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.83148 -225.06270 -238.24241 229.82864 -63.45985 12.41569 Hartree 2490.48911 484.91397 447.33500 131.47182 -50.23777 3.87465 E(xc) -230.20033 -230.93019 -230.83993 0.21303 -0.00885 0.11620 Local -5276.30479 -914.60197 -862.28198 -357.31903 115.03924 -11.08143 n-local 108.58267 106.86542 104.63205 1.32644 0.64426 0.25713 augment -20.32924 -20.08426 -20.94584 0.05870 0.18245 -0.26929 Kinetic 773.87292 790.08656 791.61355 -5.37606 -2.19244 -5.39917 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5889062 -3.3438778 -3.2602712 0.2035449 -0.0329629 -0.0862146 in kB -1.9203180 -2.4803172 -2.4183022 0.1509792 -0.0244502 -0.0639495 external PRESSURE = -2.2729791 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.214E+02 -.147E+02 -.347E+02 -.200E+02 0.148E+02 -.977E-01 -.144E+01 -.705E-01 0.116E-01 -.341E-02 -.346E-02 -.316E+02 -.106E+02 -.257E+02 0.305E+02 0.115E+02 0.244E+02 0.104E+01 -.880E+00 0.128E+01 -.101E-01 0.335E-02 0.286E-02 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0.331E+02 0.703E+02 0.389E+02 -.359E+02 -.764E+02 -.417E+02 0.279E+01 0.611E+01 0.279E+01 -.514E-03 0.932E-03 0.591E-03 0.508E+02 -.477E+02 0.107E+01 -.558E+02 0.528E+02 -.536E-01 0.504E+01 -.511E+01 -.102E+01 0.282E-03 -.422E-03 0.276E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.420E+01 0.149E+02 -.711E-14 0.213E-13 -.349E-13 -.308E+02 0.419E+01 -.149E+02 0.204E-01 0.684E-02 0.399E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79274 5.86181 6.26161 0.043746 -0.004320 -0.005488 11.67965 5.60954 6.56482 -0.027330 0.001168 0.005798 9.41687 5.08789 4.96112 -0.041952 0.033347 0.007797 4.81877 7.24204 6.51650 0.003005 -0.006145 -0.003614 2.06795 5.98789 5.97688 -0.010941 -0.001470 -0.005994 4.45548 4.23733 6.33476 -0.000264 0.001244 0.001013 11.10712 5.38824 4.92803 0.008078 0.001494 -0.000886 13.22470 6.33185 6.91833 -0.000675 0.003387 0.004472 10.72793 4.98426 7.89421 -0.004422 -0.002688 0.003899 5.91365 7.48483 5.28726 0.012951 0.002539 -0.016834 3.92948 8.42682 6.69165 0.008776 -0.000967 -0.001702 5.69651 7.00818 7.69440 0.011578 -0.001718 -0.004827 1.69652 7.43247 5.95511 0.010227 0.003948 -0.002998 1.32247 5.28841 7.06154 0.004168 -0.000722 -0.004940 1.68861 5.36162 4.67344 0.012465 0.001136 -0.005245 5.38521 3.96572 5.19700 0.004465 -0.001109 -0.000137 3.30712 3.28513 6.25465 0.009494 -0.004517 0.002825 5.19621 4.02957 7.61397 0.013788 -0.000983 -0.001162 5.56337 7.72338 4.41331 0.014949 -0.004782 0.015135 11.49129 6.61361 4.16197 -0.004955 -0.002370 0.005302 11.71877 4.18573 4.28366 -0.013903 -0.002062 0.002131 13.93695 6.56958 5.62230 0.001495 -0.008901 0.009464 14.04875 5.41933 7.76193 -0.013309 0.007337 0.022629 13.10078 7.63931 7.63398 -0.013393 0.006225 -0.003698 9.47238 5.75848 8.12170 -0.015181 -0.005255 -0.006233 11.58691 5.12477 9.11364 -0.017447 -0.000765 -0.000138 10.38420 3.54249 7.71424 -0.005330 -0.004819 -0.002433 9.02612 4.23867 4.56639 -0.005121 0.008334 -0.009418 8.70998 5.80665 5.09863 0.015040 -0.016567 -0.004717 ----------------------------------------------------------------------------------- total drift: -0.012373 -0.003374 0.009181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5020101569 eV energy without entropy= -134.5173255015 energy(sigma->0) = -134.50711527 d Force = 0.6391572E-03[ 0.614E-03, 0.664E-03] d Energy = 0.6710555E-03-0.319E-04 d Force =-0.6408304E-01[-0.643E-01,-0.639E-01] d Ewald =-0.6408300E-01-0.459E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.515E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.0060 eigenvalue spectrum of G is 25.0804 16.8269 13.6284 7.3453 7.3453 4.7514 2.6388 2.6863 2.6863 2.0081 2.0081 1.1152 0.7120 0.7120 0.5453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3192044E-03 (-0.3366574E-02) number of electron 64.0000019 magnetization augmentation part 0.4917644 magnetization free energy = -0.134502332769E+03 energy without entropy= -0.134517635871E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 2) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.4982006E-04 (-0.6648470E-04) number of electron 64.0000019 magnetization augmentation part 0.4919492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9177 0.9177 free energy = -0.134502382589E+03 energy without entropy= -0.134517658340E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 57( 3) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5122375E-05 (-0.1447524E-05) number of electron 64.0000019 magnetization augmentation part 0.4919492 magnetization free energy = -0.134502377466E+03 energy without entropy= -0.134517658494E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3325 2 -71.9445 3 -72.2314 4 -93.2283 5 -92.8962 6 -93.0069 7 -92.7680 8 -92.6885 9 -92.6304 10 -80.0779 11 -40.0997 12 -40.0489 13 -40.1503 14 -39.9966 15 -40.0145 16 -40.1303 17 -40.2594 18 -40.1558 19 -44.4129 20 -39.6802 21 -39.7054 22 -39.9832 23 -39.8272 24 -39.8220 25 -39.7460 26 -39.8015 27 -39.7933 28 -42.9396 29 -42.8442 E-fermi : -5.0865 XC(G=0): -1.8773 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4451 2.00000 2 -20.3990 2.00000 3 -20.1012 2.00000 4 -19.6231 2.00000 5 -13.4884 2.00000 6 -12.9862 2.00000 7 -12.7994 2.00000 8 -12.6887 2.00000 9 -12.1412 2.00000 10 -11.4169 2.00000 11 -11.2468 2.00000 12 -10.7059 2.00000 13 -9.4061 2.00000 14 -9.2725 2.00000 15 -9.0525 2.00000 16 -8.8910 2.00000 17 -8.6682 2.00000 18 -8.4483 2.00000 19 -8.1464 2.00000 20 -8.0426 2.00000 21 -7.7971 2.00000 22 -7.6401 2.00000 23 -7.4105 2.00000 24 -7.3166 2.00000 25 -7.2706 2.00000 26 -7.2138 2.00000 27 -7.1415 2.00000 28 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-5.7750 2.00001 31 -5.5026 2.01223 32 -5.2496 1.98783 33 -0.5736 -0.00000 34 -0.2137 -0.00000 35 -0.0400 -0.00000 36 0.0766 -0.00000 37 0.1273 -0.00000 38 0.4509 0.00000 39 0.4881 0.00000 40 0.6603 0.00000 41 0.7406 0.00000 42 0.7972 0.00000 43 0.8929 0.00000 44 0.9374 0.00000 45 0.9672 0.00000 46 1.0192 0.00000 47 1.1220 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4450 2.00000 2 -20.3989 2.00000 3 -20.1012 2.00000 4 -19.6231 2.00000 5 -13.4883 2.00000 6 -12.9861 2.00000 7 -12.7994 2.00000 8 -12.6887 2.00000 9 -12.1411 2.00000 10 -11.4167 2.00000 11 -11.2467 2.00000 12 -10.7058 2.00000 13 -9.4060 2.00000 14 -9.2725 2.00000 15 -9.0524 2.00000 16 -8.8909 2.00000 17 -8.6681 2.00000 18 -8.4483 2.00000 19 -8.1463 2.00000 20 -8.0425 2.00000 21 -7.7970 2.00000 22 -7.6401 2.00000 23 -7.4104 2.00000 24 -7.3166 2.00000 25 -7.2706 2.00000 26 -7.2139 2.00000 27 -7.1414 2.00000 28 -6.9667 2.00000 29 -6.8000 2.00000 30 -5.7747 2.00001 31 -5.5023 2.01228 32 -5.2496 1.98766 33 -0.5767 -0.00000 34 -0.2752 -0.00000 35 0.0045 -0.00000 36 0.0919 -0.00000 37 0.1612 -0.00000 38 0.3654 0.00000 39 0.5410 0.00000 40 0.5984 0.00000 41 0.6928 0.00000 42 0.7546 0.00000 43 0.8830 0.00000 44 0.9796 0.00000 45 1.0301 0.00000 46 1.1482 0.00000 47 1.1744 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4449 2.00000 2 -20.3989 2.00000 3 -20.1011 2.00000 4 -19.6230 2.00000 5 -13.4883 2.00000 6 -12.9861 2.00000 7 -12.7993 2.00000 8 -12.6887 2.00000 9 -12.1411 2.00000 10 -11.4165 2.00000 11 -11.2466 2.00000 12 -10.7056 2.00000 13 -9.4059 2.00000 14 -9.2723 2.00000 15 -9.0524 2.00000 16 -8.8908 2.00000 17 -8.6680 2.00000 18 -8.4483 2.00000 19 -8.1461 2.00000 20 -8.0425 2.00000 21 -7.7972 2.00000 22 -7.6401 2.00000 23 -7.4102 2.00000 24 -7.3165 2.00000 25 -7.2705 2.00000 26 -7.2138 2.00000 27 -7.1413 2.00000 28 -6.9666 2.00000 29 -6.8000 2.00000 30 -5.7747 2.00001 31 -5.5022 2.01230 32 -5.2494 1.98726 33 -0.5799 -0.00000 34 -0.2070 -0.00000 35 0.0012 -0.00000 36 0.1009 -0.00000 37 0.2206 -0.00000 38 0.4132 0.00000 39 0.5030 0.00000 40 0.6142 0.00000 41 0.6726 0.00000 42 0.8291 0.00000 43 0.8517 0.00000 44 0.9424 0.00000 45 1.0083 0.00000 46 1.0204 0.00000 47 1.0755 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.528 -3.447 -0.021 0.013 0.007 0.005 -0.005 -0.003 -3.447 1.656 0.030 -0.007 -0.003 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.013 -0.007 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.007 -0.003 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.44169 -224.93714 -238.01843 229.76480 -63.34745 12.52653 Hartree 2490.21832 485.05109 447.48132 131.38497 -50.20590 3.96596 E(xc) -230.19823 -230.92902 -230.83785 0.21337 -0.00850 0.11603 Local -5275.63276 -914.87183 -862.62663 -357.15571 114.92375 -11.29388 n-local 108.56035 106.86565 104.62760 1.32322 0.65010 0.26026 augment -20.32588 -20.08136 -20.94440 0.05788 0.18097 -0.26889 Kinetic 773.89311 790.11317 791.60521 -5.38899 -2.21992 -5.39283 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5741162 -3.3201617 -3.2438872 0.1995473 -0.0269596 -0.0868266 in kB -1.9093475 -2.4627259 -2.4061493 0.1480140 -0.0199973 -0.0644035 external PRESSURE = -2.2594076 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.214E+02 -.146E+02 -.348E+02 -.200E+02 0.147E+02 -.903E-01 -.145E+01 -.496E-01 -.211E-01 0.340E-03 0.162E-01 -.316E+02 -.107E+02 -.257E+02 0.305E+02 0.116E+02 0.244E+02 0.104E+01 -.895E+00 0.128E+01 0.190E-01 -.103E-01 0.357E-03 0.598E+02 0.355E+02 0.609E+02 -.529E+02 -.360E+02 -.545E+02 -.690E+01 0.552E+00 -.634E+01 0.145E-01 -.119E-01 0.146E-01 0.109E+02 -.919E+02 -.994E+02 -.114E+02 0.930E+02 0.102E+03 0.567E+00 -.109E+01 -.218E+01 -.546E-02 -.206E-03 0.307E-02 0.991E+02 -.655E+01 0.233E+02 -.101E+03 0.682E+01 -.234E+02 0.237E+01 -.281E+00 0.706E-01 -.332E-02 -.353E-03 0.366E-02 -.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.502E+00 0.204E+01 -.215E+00 -.403E-02 0.190E-03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79375 5.86177 6.26074 0.047983 -0.004530 -0.006923 11.67860 5.61009 6.56486 -0.033851 0.000570 0.010752 9.41615 5.08846 4.96033 -0.041668 0.029447 0.009315 4.81955 7.24204 6.51642 0.000083 -0.005473 -0.002354 2.06869 5.98787 5.97637 -0.009578 -0.004752 -0.001549 4.45617 4.23722 6.33455 -0.000647 0.002524 0.000563 11.10658 5.38844 4.92804 0.002052 -0.000960 -0.002038 13.22377 6.33192 6.91906 0.000806 0.003551 0.003595 10.72709 4.98417 7.89435 -0.001364 -0.000178 -0.001022 5.91429 7.48529 5.28750 0.029923 0.003792 -0.026700 3.93023 8.42679 6.69165 0.008786 -0.001676 -0.001483 5.69733 7.00807 7.69423 0.011449 -0.002316 -0.004294 1.69751 7.43234 5.95492 0.008949 0.005969 -0.003462 1.32351 5.28804 7.06127 0.004428 0.000659 -0.007424 1.68947 5.36175 4.67295 0.011286 0.000452 -0.006584 5.38586 3.96481 5.19691 0.003990 -0.001280 -0.000027 3.30760 3.28536 6.25480 0.008570 -0.005799 0.002819 5.19693 4.02980 7.61379 0.013555 -0.001135 -0.001143 5.56438 7.72309 4.41312 0.016714 -0.006402 0.021433 11.49103 6.61338 4.16163 -0.004917 -0.001009 0.005049 11.71816 4.18568 4.28401 -0.015095 -0.002018 0.002342 13.93711 6.56868 5.62342 0.000515 -0.009118 0.010254 14.04676 5.41945 7.76388 -0.014239 0.008132 0.022216 13.09976 7.63981 7.63383 -0.014186 0.006604 -0.003261 9.47126 5.75791 8.12213 -0.016149 -0.005583 -0.006595 11.58633 5.12503 9.11342 -0.017949 -0.001062 0.001641 10.38403 3.54230 7.71420 -0.006541 -0.005650 -0.002570 9.02528 4.23913 4.56583 -0.004637 0.010939 -0.007764 8.70934 5.80692 5.09882 0.011734 -0.013698 -0.004784 ----------------------------------------------------------------------------------- total drift: 0.003121 0.000413 0.010924 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5023774663 eV energy without entropy= -134.5176584936 energy(sigma->0) = -134.50747114 d Force = 0.3598892E-03[ 0.368E-03, 0.351E-03] d Energy = 0.3673094E-03-0.742E-05 d Force = 0.4025685E-01[ 0.403E-01, 0.402E-01] d Ewald = 0.4025679E-01 0.618E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.610E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.6246 eigenvalue spectrum of G is 37.4053 9.4609 9.4609 11.7125 10.2567 4.7647 3.0097 3.0097 2.8664 2.8664 1.1423 1.1423 0.6059 0.6059 1.0595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8958019E-03 (-0.1079141E-01) number of electron 64.0000018 magnetization augmentation part 0.4921408 magnetization free energy = -0.134501486787E+03 energy without entropy= -0.134516780670E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2079668E-03 (-0.2541318E-03) number of electron 64.0000018 magnetization augmentation part 0.4919085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 0.8796 free energy = -0.134501694754E+03 energy without entropy= -0.134517018497E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 3) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.1765827E-04 (-0.4108454E-05) number of electron 64.0000018 magnetization augmentation part 0.4918801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6073 1.0349 2.1797 free energy = -0.134501677095E+03 energy without entropy= -0.134516983707E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 58( 4) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.4986156E-05 (-0.8500648E-05) number of electron 64.0000018 magnetization augmentation part 0.4918801 magnetization free energy = -0.134501672109E+03 energy without entropy= -0.134516927683E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3317 2 -71.9444 3 -72.2323 4 -93.2273 5 -92.8959 6 -93.0069 7 -92.7682 8 -92.6888 9 -92.6299 10 -80.0822 11 -40.0996 12 -40.0470 13 -40.1517 14 -39.9966 15 -40.0155 16 -40.1304 17 -40.2601 18 -40.1561 19 -44.4159 20 -39.6799 21 -39.7070 22 -39.9865 23 -39.8275 24 -39.8223 25 -39.7435 26 -39.8033 27 -39.7915 28 -42.9360 29 -42.8454 E-fermi : -5.0862 XC(G=0): -1.8797 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4481 2.00000 2 -20.3991 2.00000 3 -20.1003 2.00000 4 -19.6229 2.00000 5 -13.4907 2.00000 6 -12.9868 2.00000 7 -12.7992 2.00000 8 -12.6895 2.00000 9 -12.1423 2.00000 10 -11.4173 2.00000 11 -11.2464 2.00000 12 -10.7060 2.00000 13 -9.4066 2.00000 14 -9.2731 2.00000 15 -9.0526 2.00000 16 -8.8911 2.00000 17 -8.6683 2.00000 18 -8.4485 2.00000 19 -8.1465 2.00000 20 -8.0431 2.00000 21 -7.7976 2.00000 22 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-7.3160 2.00000 25 -7.2705 2.00000 26 -7.2141 2.00000 27 -7.1404 2.00000 28 -6.9674 2.00000 29 -6.8006 2.00000 30 -5.7745 2.00001 31 -5.5027 2.01213 32 -5.2493 1.98793 33 -0.5730 -0.00000 34 -0.2135 -0.00000 35 -0.0396 -0.00000 36 0.0763 -0.00000 37 0.1258 -0.00000 38 0.4510 0.00000 39 0.4882 0.00000 40 0.6598 0.00000 41 0.7403 0.00000 42 0.7936 0.00000 43 0.8927 0.00000 44 0.9357 0.00000 45 0.9679 0.00000 46 1.0197 0.00000 47 1.1216 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4480 2.00000 2 -20.3991 2.00000 3 -20.1002 2.00000 4 -19.6229 2.00000 5 -13.4905 2.00000 6 -12.9867 2.00000 7 -12.7991 2.00000 8 -12.6894 2.00000 9 -12.1422 2.00000 10 -11.4171 2.00000 11 -11.2462 2.00000 12 -10.7059 2.00000 13 -9.4065 2.00000 14 -9.2731 2.00000 15 -9.0525 2.00000 16 -8.8909 2.00000 17 -8.6682 2.00000 18 -8.4485 2.00000 19 -8.1464 2.00000 20 -8.0430 2.00000 21 -7.7975 2.00000 22 -7.6410 2.00000 23 -7.4112 2.00000 24 -7.3161 2.00000 25 -7.2706 2.00000 26 -7.2143 2.00000 27 -7.1405 2.00000 28 -6.9675 2.00000 29 -6.8005 2.00000 30 -5.7742 2.00001 31 -5.5025 2.01218 32 -5.2493 1.98776 33 -0.5761 -0.00000 34 -0.2750 -0.00000 35 0.0047 -0.00000 36 0.0914 -0.00000 37 0.1597 -0.00000 38 0.3673 0.00000 39 0.5385 0.00000 40 0.5979 0.00000 41 0.6921 0.00000 42 0.7544 0.00000 43 0.8817 0.00000 44 0.9763 0.00000 45 1.0302 0.00000 46 1.1486 0.00000 47 1.1751 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4479 2.00000 2 -20.3991 2.00000 3 -20.1002 2.00000 4 -19.6229 2.00000 5 -13.4905 2.00000 6 -12.9867 2.00000 7 -12.7990 2.00000 8 -12.6894 2.00000 9 -12.1421 2.00000 10 -11.4169 2.00000 11 -11.2461 2.00000 12 -10.7057 2.00000 13 -9.4064 2.00000 14 -9.2729 2.00000 15 -9.0525 2.00000 16 -8.8909 2.00000 17 -8.6681 2.00000 18 -8.4484 2.00000 19 -8.1462 2.00000 20 -8.0430 2.00000 21 -7.7977 2.00000 22 -7.6410 2.00000 23 -7.4111 2.00000 24 -7.3159 2.00000 25 -7.2705 2.00000 26 -7.2142 2.00000 27 -7.1404 2.00000 28 -6.9674 2.00000 29 -6.8005 2.00000 30 -5.7742 2.00001 31 -5.5024 2.01220 32 -5.2491 1.98737 33 -0.5793 -0.00000 34 -0.2069 -0.00000 35 0.0013 -0.00000 36 0.1004 -0.00000 37 0.2200 -0.00000 38 0.4149 0.00000 39 0.5028 0.00000 40 0.6113 0.00000 41 0.6720 0.00000 42 0.8322 0.00000 43 0.8505 0.00000 44 0.9397 0.00000 45 1.0082 0.00000 46 1.0205 0.00000 47 1.0745 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.855 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.527 -3.446 -0.021 0.010 0.008 0.004 -0.005 -0.003 -3.446 1.655 0.030 -0.005 -0.004 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.010 -0.005 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.60147 -225.08138 -238.11497 230.01156 -63.45286 12.26951 Hartree 2490.36432 484.95684 447.38185 131.62721 -50.23182 3.83241 E(xc) -230.19919 -230.92980 -230.83917 0.21318 -0.00916 0.11559 Local -5275.94327 -914.62464 -862.42270 -357.65217 115.02575 -10.92689 n-local 108.57066 106.85707 104.62165 1.32886 0.64918 0.25822 augment -20.32347 -20.07956 -20.94319 0.05779 0.18188 -0.26816 Kinetic 773.91693 790.12224 791.62900 -5.39018 -2.19579 -5.37414 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5432636 -3.3099469 -3.2182398 0.1962510 -0.0328160 -0.0934492 in kB -1.8864626 -2.4551490 -2.3871254 0.1455689 -0.0243412 -0.0693158 external PRESSURE = -2.2429123 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.215E+02 -.148E+02 -.347E+02 -.201E+02 0.148E+02 -.764E-01 -.144E+01 -.784E-01 -.968E-02 0.147E-02 0.453E-02 -.315E+02 -.106E+02 -.257E+02 0.305E+02 0.115E+02 0.244E+02 0.103E+01 -.876E+00 0.129E+01 0.576E-02 -.398E-02 -.147E-02 0.599E+02 0.355E+02 0.609E+02 -.530E+02 -.360E+02 -.545E+02 -.691E+01 0.536E+00 -.633E+01 0.562E-02 -.380E-02 -.120E-02 0.108E+02 -.919E+02 -.995E+02 -.114E+02 0.929E+02 0.102E+03 0.571E+00 -.109E+01 -.218E+01 -.694E-02 0.958E-03 0.338E-02 0.990E+02 -.653E+01 0.233E+02 -.101E+03 0.680E+01 -.234E+02 0.237E+01 -.284E+00 0.722E-01 0.401E-03 0.661E-04 0.120E-02 -.262E+02 0.135E+03 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0.128E-12 0.112E-12 -.307E+02 0.412E+01 -.149E+02 -.305E-01 -.593E-02 -.447E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79193 5.86184 6.26178 0.052459 -0.007424 -0.010246 11.68023 5.60945 6.56476 -0.032542 0.004893 0.005892 9.41754 5.08798 4.96037 -0.049499 0.010808 0.001969 4.81759 7.24226 6.51687 0.001340 -0.009977 0.001157 2.06702 5.98791 5.97683 -0.010325 -0.008981 0.001961 4.45511 4.23733 6.33476 -0.003392 0.008277 0.001371 11.10771 5.38818 4.92783 0.008800 0.003586 0.000841 13.22553 6.33165 6.91798 -0.004868 0.000631 0.008086 10.72885 4.98440 7.89447 -0.010999 -0.002635 -0.000396 5.91172 7.48562 5.28764 0.056632 -0.001546 -0.018366 3.92866 8.42720 6.69200 0.006261 -0.001184 -0.000141 5.69590 7.00820 7.69446 0.009217 -0.001326 -0.006257 1.69591 7.43230 5.95526 0.007655 0.007413 -0.003863 1.32140 5.28830 7.06178 0.006481 0.002334 -0.010163 1.68810 5.36144 4.67360 0.009872 0.000583 -0.007799 5.38503 3.96592 5.19725 0.004540 -0.001129 -0.001828 3.30688 3.28525 6.25436 0.007127 -0.006777 0.002983 5.19575 4.02985 7.61395 0.013357 -0.001699 0.000374 5.56256 7.72358 4.41329 0.011727 -0.003748 0.012213 11.49159 6.61369 4.16185 -0.005567 -0.002557 0.005726 11.71961 4.18578 4.28369 -0.015131 -0.002787 0.001302 13.93735 6.56997 5.62197 0.000510 -0.008411 0.008085 14.05027 5.41906 7.76107 -0.017348 0.008535 0.021092 13.10152 7.63859 7.63437 -0.014576 0.007793 -0.003292 9.47309 5.75859 8.12207 -0.014229 -0.005716 -0.006578 11.58780 5.12485 9.11357 -0.016100 -0.000575 0.003481 10.38459 3.54271 7.71429 -0.005821 -0.004077 -0.001602 9.02694 4.23783 4.56658 -0.000960 0.021643 -0.003134 8.71036 5.80591 5.09834 0.005380 -0.005947 -0.002865 ----------------------------------------------------------------------------------- total drift: 0.022940 -0.003510 0.008206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5016721091 eV energy without entropy= -134.5169276833 energy(sigma->0) = -134.50675730 d Force =-0.7522392E-03[-0.807E-03,-0.698E-03] d Energy =-0.7053571E-03-0.469E-04 d Force = 0.8099599E-01[ 0.804E-01, 0.816E-01] d Ewald = 0.8099611E-01-0.120E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.712E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.8162 eigenvalue spectrum of G is 28.2072 12.8143 8.7568 7.8800 7.8800 3.2692 3.2692 4.9888 2.8836 2.8836 0.2679 0.2679 1.5735 1.1148 1.1858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.7888456E-03 (-0.1595080E-01) number of electron 64.0000018 magnetization augmentation part 0.4918571 magnetization free energy = -0.134502465941E+03 energy without entropy= -0.134517753180E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2507424E-03 (-0.3212479E-03) number of electron 64.0000018 magnetization augmentation part 0.4920034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 0.9500 free energy = -0.134502716683E+03 energy without entropy= -0.134517973852E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 3) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.3074555E-04 (-0.5614798E-05) number of electron 64.0000018 magnetization augmentation part 0.4920352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6690 1.0268 2.3113 free energy = -0.134502685938E+03 energy without entropy= -0.134517969563E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 4) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1087483E-04 (-0.9258893E-05) number of electron 64.0000018 magnetization augmentation part 0.4918362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 2.2360 1.0467 0.8756 free energy = -0.134502675063E+03 energy without entropy= -0.134518021528E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 59( 5) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8394973E-06 (-0.2088286E-05) number of electron 64.0000018 magnetization augmentation part 0.4918362 magnetization free energy = -0.134502675902E+03 energy without entropy= -0.134518015213E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3339 2 -71.9456 3 -72.2290 4 -93.2275 5 -92.8970 6 -93.0071 7 -92.7683 8 -92.6889 9 -92.6307 10 -80.0732 11 -40.1000 12 -40.0468 13 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791.55404 -5.38674 -2.24353 -5.40197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6103314 -3.3495693 -3.2705276 0.1972644 -0.0297072 -0.0842765 in kB -1.9362101 -2.4845389 -2.4259098 0.1463206 -0.0220353 -0.0625120 external PRESSURE = -2.2822196 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 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-0.000493 0.009885 9.41569 5.08871 4.96083 -0.040130 0.017733 0.004945 4.81975 7.24194 6.51627 0.006388 -0.001787 -0.002399 2.06934 5.98781 5.97627 -0.010370 -0.006043 -0.002043 4.45705 4.23698 6.33450 -0.001569 0.003789 0.001405 11.10614 5.38861 4.92810 0.001602 -0.001979 0.001180 13.22315 6.33194 6.91976 0.002764 0.003576 0.000813 10.72638 4.98407 7.89451 -0.002951 -0.003170 -0.006398 5.91408 7.48578 5.28703 0.030178 -0.000306 -0.021041 3.93069 8.42682 6.69176 0.007146 -0.002390 -0.000430 5.69825 7.00802 7.69366 0.010140 -0.001717 -0.004981 1.69834 7.43232 5.95501 0.008966 0.006032 -0.003705 1.32332 5.28806 7.06068 0.005540 0.000856 -0.007128 1.69050 5.36174 4.67267 0.011148 0.001217 -0.006028 5.38660 3.96432 5.19679 0.003626 0.000079 -0.000330 3.30852 3.28515 6.25486 0.008159 -0.006338 0.003326 5.19822 4.02992 7.61356 0.013030 -0.001603 -0.000943 5.56469 7.72317 4.41248 0.012260 -0.004270 0.015229 11.49087 6.61332 4.16144 -0.003849 -0.001000 0.005639 11.71722 4.18543 4.28432 -0.014162 -0.001048 0.002310 13.93766 6.56764 5.62450 -0.000304 -0.008776 0.010389 14.04605 5.42040 7.76578 -0.015054 0.007707 0.021260 13.09852 7.64029 7.63341 -0.012918 0.008131 -0.002744 9.47012 5.75718 8.12196 -0.015007 -0.004828 -0.006442 11.58539 5.12535 9.11343 -0.016075 -0.001179 0.004475 10.38373 3.54204 7.71386 -0.005201 -0.003708 -0.001239 9.02495 4.23983 4.56470 -0.001377 0.016925 -0.005179 8.70886 5.80716 5.09876 0.008676 -0.008813 -0.003551 ----------------------------------------------------------------------------------- total drift: -0.005036 -0.002665 0.010648 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5026759025 eV energy without entropy= -134.5180152133 energy(sigma->0) = -134.50778901 d Force = 0.1032640E-02[ 0.952E-03, 0.111E-02] d Energy = 0.1003793E-02 0.288E-04 d Force =-0.3687943E-01[-0.375E-01,-0.363E-01] d Ewald =-0.3687967E-01 0.241E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.489E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.7771 eigenvalue spectrum of G is 26.2956 11.8882 8.5848 6.8963 6.8963 6.6379 3.5107 3.5107 3.7863 3.7863 2.2126 0.3094 0.3094 1.0162 1.0162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.6411526E-03 (-0.6315536E-02) number of electron 64.0000018 magnetization augmentation part 0.4920035 magnetization free energy = -0.134502033910E+03 energy without entropy= -0.134517361918E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1045831E-03 (-0.1321458E-03) number of electron 64.0000018 magnetization augmentation part 0.4919244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9130 0.9130 free energy = -0.134502138493E+03 energy without entropy= -0.134517490488E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 3) --------------------------------------- eigenvalue-minimisations : 387 total energy-change (2. order) : 0.1023914E-04 (-0.2385302E-05) number of electron 64.0000018 magnetization augmentation part 0.4918780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6112 1.0306 2.1918 free energy = -0.134502128254E+03 energy without entropy= -0.134517474258E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 60( 4) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.3093878E-05 (-0.3830297E-05) number of electron 64.0000018 magnetization augmentation part 0.4918780 magnetization free energy = -0.134502125160E+03 energy without entropy= -0.134517439475E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3327 2 -71.9449 3 -72.2308 4 -93.2282 5 -92.8956 6 -93.0067 7 -92.7685 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6.26202 0.056351 -0.001720 -0.009588 11.67943 5.60963 6.56483 -0.034702 0.002865 0.009455 9.41661 5.08790 4.96128 -0.040428 0.029032 0.006850 4.81859 7.24212 6.51658 -0.003316 -0.009271 -0.002373 2.06808 5.98782 5.97667 -0.010224 -0.006721 0.000337 4.45615 4.23710 6.33477 -0.005463 0.004960 0.001660 11.10700 5.38833 4.92800 0.004809 -0.001182 0.000480 13.22449 6.33182 6.91861 -0.001164 0.004364 0.006650 10.72778 4.98425 7.89444 -0.007919 -0.003071 -0.003980 5.91243 7.48569 5.28700 0.042952 0.001140 -0.022401 3.92942 8.42696 6.69205 0.007799 -0.002831 -0.000623 5.69712 7.00822 7.69389 0.010916 -0.002090 -0.004835 1.69712 7.43228 5.95524 0.008234 0.006627 -0.003943 1.32221 5.28826 7.06127 0.004604 0.000509 -0.007823 1.68934 5.36161 4.67323 0.010198 0.000397 -0.007515 5.38578 3.96545 5.19700 0.004309 -0.000728 -0.001145 3.30779 3.28494 6.25466 0.009214 -0.006041 0.003300 5.19717 4.02970 7.61380 0.013395 -0.001925 -0.000326 5.56296 7.72356 4.41261 0.013235 -0.005168 0.017324 11.49129 6.61349 4.16172 -0.005534 -0.002103 0.005555 11.71845 4.18556 4.28388 -0.014742 -0.001587 0.001933 13.93766 6.56886 5.62300 0.000022 -0.008930 0.009121 14.04829 5.41999 7.76332 -0.015615 0.007140 0.021715 13.10006 7.63953 7.63363 -0.013846 0.006984 -0.003586 9.47175 5.75797 8.12173 -0.014364 -0.005399 -0.006210 11.58663 5.12510 9.11362 -0.016454 -0.000926 0.003006 10.38423 3.54244 7.71409 -0.005534 -0.004605 -0.001277 9.02606 4.23902 4.56543 -0.005483 0.011353 -0.008060 8.70985 5.80658 5.09865 0.008750 -0.011073 -0.003702 ----------------------------------------------------------------------------------- total drift: 0.010242 0.003855 0.007811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5021251604 eV energy without entropy= -134.5174394749 energy(sigma->0) = -134.50722993 d Force =-0.5606015E-03[-0.598E-03,-0.523E-03] d Energy =-0.5507421E-03-0.986E-05 d Force = 0.2867256E-01[ 0.285E-01, 0.289E-01] d Ewald = 0.2867262E-01-0.601E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.669E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.7635 eigenvalue spectrum of G is 25.2495 21.4536 13.1046 8.1032 8.1032 4.7673 4.7673 2.8647 3.7381 3.7381 2.8007 0.3043 0.3043 1.0771 1.0771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4784084E-04 (-0.1468540E-02) number of electron 64.0000017 magnetization augmentation part 0.4919262 magnetization free energy = -0.134502176095E+03 energy without entropy= -0.134517526739E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 2) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.2062918E-04 (-0.2928657E-04) number of electron 64.0000017 magnetization augmentation part 0.4918911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 0.9194 free energy = -0.134502196724E+03 energy without entropy= -0.134517546201E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 61( 3) --------------------------------------- eigenvalue-minimisations : 336 total 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2145.08554 -224.94434 -237.72006 229.83810 -63.52179 12.53791 Hartree 2490.02586 485.14971 447.50161 131.50026 -50.35902 3.92884 E(xc) -230.19925 -230.92946 -230.83652 0.21310 -0.00876 0.11629 Local -5275.12696 -914.99428 -862.89093 -357.36035 115.25324 -11.23929 n-local 108.58026 106.86422 104.63129 1.32528 0.65573 0.26257 augment -20.32623 -20.08150 -20.94690 0.05794 0.18083 -0.26963 Kinetic 773.91230 790.12802 791.53847 -5.37458 -2.22840 -5.42014 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5791916 -3.3383369 -3.2537463 0.1997535 -0.0281698 -0.0834619 in kB -1.9131122 -2.4762072 -2.4134623 0.1481669 -0.0208949 -0.0619077 external PRESSURE = -2.2675939 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.215E+02 -.149E+02 -.347E+02 -.201E+02 0.151E+02 -.793E-01 -.143E+01 -.112E+00 -.203E-02 0.382E-02 -.120E-01 -.316E+02 -.106E+02 -.257E+02 0.306E+02 0.115E+02 0.244E+02 0.104E+01 -.876E+00 0.128E+01 0.302E-02 0.180E-02 -.179E-02 0.599E+02 0.356E+02 0.606E+02 -.530E+02 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0.015144 -0.005859 8.70990 5.80673 5.09877 0.012280 -0.013723 -0.004116 ----------------------------------------------------------------------------------- total drift: -0.000102 -0.000133 0.008791 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5021948409 eV energy without entropy= -134.5175394295 energy(sigma->0) = -134.50730970 d Force = 0.6750638E-04[ 0.721E-04, 0.629E-04] d Energy = 0.6968048E-04-0.217E-05 d Force =-0.7820416E-02[-0.749E-02,-0.815E-02] d Ewald =-0.7820377E-02-0.393E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.633E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 7.2859 eigenvalue spectrum of G is 28.3618 23.3864 15.4791 8.3776 6.9017 6.9017 3.5406 3.5406 3.2642 3.2642 3.3039 0.4706 0.4706 1.0126 1.0126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9602992E-03 (-0.2671350E-01) number of electron 64.0000017 magnetization augmentation part 0.4916761 magnetization free energy = -0.134503157023E+03 energy without entropy= -0.134518453717E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 2) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.4041995E-03 (-0.5286773E-03) number of electron 64.0000017 magnetization augmentation part 0.4920973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 0.9435 free energy = -0.134503561223E+03 energy without entropy= -0.134518790830E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 3) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.5737503E-04 (-0.9998339E-05) number of electron 64.0000017 magnetization augmentation part 0.4921014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6597 1.0240 2.2955 free energy = -0.134503503848E+03 energy without entropy= -0.134518785505E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1688236E-04 (-0.2031580E-04) number of electron 64.0000017 magnetization augmentation part 0.4917694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.2162 1.0181 0.7659 free energy = -0.134503486966E+03 energy without entropy= -0.134518872122E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 62( 5) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.5867105E-06 (-0.4289047E-05) number of electron 64.0000017 magnetization augmentation part 0.4917694 magnetization free energy = -0.134503487552E+03 energy without entropy= -0.134518851542E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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-.307E+02 0.416E+01 -.151E+02 0.168E-01 0.138E-01 -.387E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79606 5.86040 6.26199 0.037092 0.010588 -0.008505 11.67665 5.61034 6.56560 -0.029008 -0.000734 -0.000586 9.41409 5.08882 4.96374 -0.026676 0.005471 -0.001166 4.82142 7.24173 6.51566 -0.001248 -0.010016 0.000016 2.07115 5.98743 5.97594 -0.004947 -0.004371 0.006308 4.45889 4.23643 6.33462 0.012423 -0.002062 0.005956 11.10474 5.38856 4.92844 -0.001597 -0.000353 0.011180 13.22147 6.33256 6.92055 0.002738 0.000880 0.009725 10.72419 4.98373 7.89425 0.002978 -0.001052 -0.003973 5.91410 7.48577 5.28527 0.036607 -0.000788 -0.020377 3.93224 8.42636 6.69180 0.006387 -0.002520 -0.000256 5.70109 7.00808 7.69224 0.010299 -0.001376 -0.005719 1.70080 7.43220 5.95503 0.009081 0.004517 -0.004637 1.32436 5.28781 7.06004 0.004927 0.001112 -0.008893 1.69310 5.36191 4.67207 0.009826 -0.000040 -0.008842 5.38813 3.96385 5.19640 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--------------------------------------------------- free energy TOTEN = -134.5034875524 eV energy without entropy= -134.5188515424 energy(sigma->0) = -134.50860888 d Force = 0.1282983E-02[ 0.123E-02, 0.133E-02] d Energy = 0.1292711E-02-0.973E-05 d Force =-0.2313753E+00[-0.232E+00,-0.230E+00] d Ewald =-0.2313756E+00 0.336E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.438E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.9197 eigenvalue spectrum of G is 24.6413 21.7787 14.4955 8.5918 8.5918 8.7095 3.4216 3.4216 2.4548 2.0462 2.2717 0.3274 0.9968 0.9968 1.0503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4037606E-03 (-0.7724773E-02) number of electron 64.0000015 magnetization augmentation part 0.4916302 magnetization free energy = -0.134503890726E+03 energy without entropy= -0.134519278788E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 2) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.8571192E-04 (-0.1255488E-03) number of electron 64.0000015 magnetization augmentation part 0.4918978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9794 0.9794 free energy = -0.134503976438E+03 energy without entropy= -0.134519322646E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 3) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1194026E-04 (-0.2835907E-05) number of electron 64.0000015 magnetization augmentation part 0.4919147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 1.0078 2.2548 free energy = -0.134503964498E+03 energy without entropy= -0.134519321030E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 63( 4) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) : 0.3973328E-06 (-0.3679130E-05) number of electron 64.0000015 magnetization augmentation part 0.4919147 magnetization free energy = -0.134503964101E+03 energy without 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2144.15638 -224.54952 -236.80198 229.08488 -63.78963 13.09527 Hartree 2489.52095 485.64934 447.90078 130.94256 -50.68982 4.18633 E(xc) -230.20047 -230.92877 -230.83218 0.21266 -0.00867 0.11779 Local -5273.75143 -915.94062 -864.08296 -356.09508 115.89332 -11.95720 n-local 108.56902 106.85584 104.63376 1.32404 0.67014 0.26806 augment -20.32537 -20.07966 -20.94927 0.05904 0.17933 -0.27173 Kinetic 773.94420 790.18049 791.41962 -5.33606 -2.28511 -5.50867 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6174297 -3.3436089 -3.2429430 0.1920392 -0.0304270 -0.0701496 in kB -1.9414753 -2.4801178 -2.4054489 0.1424448 -0.0225692 -0.0520334 external PRESSURE = -2.2756807 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 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----------------------------------------------------------------------------------------------- 0.307E+02 -.428E+01 0.154E+02 0.782E-13 -.213E-13 0.560E-13 -.307E+02 0.428E+01 -.153E+02 -.359E-02 0.475E-02 -.200E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79685 5.86002 6.26318 0.044347 -0.000826 -0.012950 11.67608 5.61018 6.56568 -0.026093 0.000151 0.009994 9.41326 5.08852 4.96624 -0.037692 0.018341 -0.006669 4.82224 7.24132 6.51531 0.005778 -0.003847 -0.005215 2.07230 5.98730 5.97605 -0.010469 -0.006111 0.004373 4.46049 4.23586 6.33499 0.001548 0.003626 0.001283 11.10393 5.38849 4.92909 0.000065 -0.001250 0.000871 13.22061 6.33295 6.92108 -0.000514 0.004823 0.005854 10.72304 4.98347 7.89406 -0.002797 -0.000211 -0.002713 5.91376 7.48565 5.28366 0.039093 -0.002582 -0.006451 3.93309 8.42601 6.69185 0.007255 -0.003407 0.000229 5.70301 7.00819 7.69109 0.011536 -0.002139 -0.005447 1.70237 7.43212 5.95514 0.008449 0.005183 -0.004854 1.32457 5.28782 7.05955 0.004391 0.000042 -0.007915 1.69486 5.36198 4.67178 0.010150 0.000389 -0.007321 5.38901 3.96394 5.19615 0.002412 0.000804 0.000023 3.31242 3.28335 6.25593 0.008452 -0.005755 0.004349 5.20370 4.02882 7.61285 0.011875 -0.002013 -0.000304 5.56405 7.72388 4.40971 0.006794 -0.002626 0.009720 11.48971 6.61272 4.16164 -0.005458 -0.003778 0.006302 11.71318 4.18467 4.28478 -0.012799 -0.001631 0.002555 13.93879 6.56446 5.62715 -0.001847 -0.008740 0.008982 14.04131 5.42443 7.77254 -0.013885 0.006615 0.019895 13.09394 7.64350 7.63044 -0.011834 0.008046 -0.004078 9.46600 5.75552 8.11976 -0.016002 -0.004256 -0.004850 11.58101 5.12605 9.11391 -0.019101 -0.002079 0.001593 10.38241 3.54128 7.71306 -0.006267 -0.007450 -0.000404 9.02263 4.24395 4.56071 -0.002230 0.016495 -0.005540 8.70789 5.80917 5.09965 0.004841 -0.005811 -0.001312 ----------------------------------------------------------------------------------- total drift: -0.006706 0.003598 0.010794 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5039641006 eV energy without entropy= -134.5193594987 energy(sigma->0) = -134.50909590 d Force = 0.4609061E-03[ 0.432E-03, 0.490E-03] d Energy = 0.4765482E-03-0.156E-04 d Force =-0.1523657E+00[-0.151E+00,-0.154E+00] d Ewald =-0.1523655E+00-0.196E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.485E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 7.1748 eigenvalue spectrum of G is 32.5002 19.4490 16.9648 8.2377 6.7581 6.7581 5.5539 2.9812 2.9812 1.4087 0.7748 0.5822 0.7740 0.7740 1.1235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6829832E-03 (-0.1535865E-01) number of electron 64.0000013 magnetization augmentation part 0.4915394 magnetization free energy = -0.134504647481E+03 energy without entropy= -0.134520061290E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 2) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.1720636E-03 (-0.2522776E-03) number of electron 64.0000013 magnetization augmentation part 0.4919132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0067 1.0067 free energy = -0.134504819545E+03 energy without entropy= -0.134520187890E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2951061E-04 (-0.5639444E-05) number of electron 64.0000013 magnetization augmentation part 0.4919439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 1.0137 2.3182 free energy = -0.134504790034E+03 energy without entropy= -0.134520193010E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 64( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.5491326E-05 (-0.7676793E-05) number of electron 64.0000013 magnetization augmentation part 0.4919439 magnetization free energy = -0.134504784543E+03 energy without entropy= -0.134520258944E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3343 2 -71.9463 3 -72.2271 4 -93.2293 5 -92.8971 6 -93.0061 7 -92.7688 8 -92.6896 9 -92.6288 10 -80.0729 11 -40.1017 12 -40.0478 13 -40.1516 14 -39.9977 15 -40.0138 16 -40.1257 17 -40.2599 18 -40.1537 19 -44.4185 20 -39.6802 21 -39.7072 22 -39.9846 23 -39.8279 24 -39.8189 25 -39.7426 26 -39.7998 27 -39.7916 28 -42.9351 29 -42.8421 E-fermi : -5.0904 XC(G=0): -1.8767 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4434 2.00000 2 -20.4009 2.00000 3 -20.1015 2.00000 4 -19.6228 2.00000 5 -13.4915 2.00000 6 -12.9874 2.00000 7 -12.7983 2.00000 8 -12.6875 2.00000 9 -12.1403 2.00000 10 -11.4134 2.00000 11 -11.2402 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2143.76556 -224.35958 -236.34190 228.59496 -64.02231 13.40158 Hartree 2489.36994 485.89951 448.04887 130.64516 -50.93448 4.28706 E(xc) -230.20214 -230.92909 -230.83025 0.21221 -0.00895 0.11880 Local -5273.25640 -916.40379 -864.61830 -355.35475 116.38339 -12.29412 n-local 108.57405 106.85442 104.63039 1.31889 0.68135 0.27035 augment -20.32567 -20.07950 -20.95091 0.06065 0.17913 -0.27357 Kinetic 773.97300 790.19895 791.34966 -5.29263 -2.30716 -5.57680 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6323606 -3.3497901 -3.2431612 0.1844877 -0.0290242 -0.0667126 in kB -1.9525503 -2.4847027 -2.4056108 0.1368435 -0.0215287 -0.0494840 external PRESSURE = -2.2809546 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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5.10000 -0.001072 -0.000997 0.000693 ----------------------------------------------------------------------------------- total drift: -0.006080 0.002766 0.009149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5047845428 eV energy without entropy= -134.5202589437 energy(sigma->0) = -134.50994268 d Force = 0.7723417E-03[ 0.729E-03, 0.816E-03] d Energy = 0.8204422E-03-0.481E-04 d Force =-0.2591948E+00[-0.257E+00,-0.261E+00] d Ewald =-0.2591949E+00 0.109E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.458E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.3011 eigenvalue spectrum of G is 26.9923 19.0579 12.8101 8.0025 5.6097 5.6097 4.7026 3.0858 1.9223 1.9223 0.9963 0.1375 0.9492 1.1486 1.5699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8218170E-03 (-0.1065865E-01) number of electron 64.0000011 magnetization augmentation part 0.4918028 magnetization free energy = -0.134503968217E+03 energy without entropy= -0.134519480957E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 2) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1759838E-03 (-0.2179358E-03) number of electron 64.0000011 magnetization augmentation part 0.4915957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 free energy = -0.134504144201E+03 energy without entropy= -0.134519676178E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 3) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1675824E-04 (-0.3855795E-05) number of electron 64.0000011 magnetization augmentation part 0.4916001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 1.0235 2.2171 free energy = -0.134504127443E+03 energy without entropy= -0.134519636333E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 65( 4) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1841106E-05 (-0.7532120E-05) number of electron 64.0000011 magnetization augmentation part 0.4916001 magnetization free energy = -0.134504125602E+03 energy without entropy= -0.134519578573E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3324 2 -71.9455 3 -72.2308 4 -93.2281 5 -92.8968 6 -93.0061 7 -92.7693 8 -92.6890 9 -92.6274 10 -80.0806 11 -40.0996 12 -40.0484 13 -40.1506 14 -39.9975 15 -40.0158 16 -40.1267 17 -40.2595 18 -40.1534 19 -44.4163 20 -39.6840 21 -39.7078 22 -39.9846 23 -39.8285 24 -39.8190 25 -39.7423 26 -39.7983 27 -39.7889 28 -42.9336 29 -42.8413 E-fermi : -5.0908 XC(G=0): -1.8827 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4452 2.00000 2 -20.4015 2.00000 3 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---------------------------------------- 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 2144.04476 -224.56889 -236.50519 228.85855 -64.15875 13.16627 Hartree 2489.64137 485.72572 447.94977 130.86483 -50.96350 4.13836 E(xc) -230.19834 -230.92594 -230.82750 0.21165 -0.00904 0.11882 Local -5273.79530 -916.00534 -864.37240 -355.84470 116.51676 -11.91139 n-local 108.57655 106.85495 104.63297 1.32619 0.67276 0.27013 augment -20.32425 -20.07858 -20.94895 0.06088 0.18137 -0.27384 Kinetic 773.99324 790.19688 791.37804 -5.28006 -2.27345 -5.58030 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5926835 -3.3319149 -3.2239905 0.1973325 -0.0338505 -0.0719465 in kB -1.9231198 -2.4714438 -2.3913910 0.1463711 -0.0251085 -0.0533662 external PRESSURE = -2.2619848 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 ----------------------------------------------------------------------------------------------- 0.351E+02 0.217E+02 -.156E+02 -.350E+02 -.203E+02 0.158E+02 -.594E-01 -.141E+01 -.221E+00 -.862E-02 0.329E-02 0.620E-02 -.322E+02 -.105E+02 -.257E+02 0.311E+02 0.114E+02 0.245E+02 0.100E+01 -.850E+00 0.125E+01 0.781E-02 -.453E-02 -.151E-02 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0.330E+02 0.697E+02 0.400E+02 -.358E+02 -.758E+02 -.429E+02 0.278E+01 0.606E+01 0.290E+01 0.560E-03 -.806E-03 -.654E-03 0.506E+02 -.480E+02 0.155E+01 -.556E+02 0.531E+02 -.576E+00 0.503E+01 -.513E+01 -.969E+00 -.806E-04 0.508E-03 -.265E-03 ----------------------------------------------------------------------------------------------- 0.307E+02 -.449E+01 0.156E+02 -.497E-13 0.213E-13 0.606E-13 -.307E+02 0.450E+01 -.156E+02 -.195E-01 -.822E-02 -.751E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79668 5.85950 6.26551 0.052498 -0.005302 -0.016507 11.67691 5.60909 6.56628 -0.031580 0.002845 0.002822 9.41311 5.08772 4.96989 -0.044570 0.025877 -0.004897 4.82236 7.24108 6.51487 0.005219 -0.004789 -0.006755 2.07258 5.98742 5.97652 -0.012967 -0.003685 0.004421 4.46135 4.23550 6.33548 0.001113 0.007831 0.004059 11.10388 5.38820 4.92979 -0.001494 -0.004149 0.005104 13.22070 6.33325 6.92150 -0.000253 0.008302 0.006192 10.72252 4.98295 7.89381 -0.008484 -0.004157 -0.003592 5.91222 7.48477 5.28150 0.051713 0.000406 -0.009761 3.93312 8.42551 6.69200 0.007794 -0.001841 -0.000601 5.70430 7.00851 7.68971 0.014229 -0.002368 -0.004659 1.70300 7.43258 5.95548 0.009735 0.000723 -0.005861 1.32302 5.28842 7.05888 0.004984 -0.001289 -0.006121 1.69620 5.36198 4.67208 0.009610 0.001026 -0.008873 5.38933 3.96538 5.19585 0.002808 0.000388 -0.000938 3.31426 3.28195 6.25627 0.006647 -0.005723 0.004837 5.20588 4.02797 7.61268 0.009627 -0.001563 -0.002586 5.56218 7.72492 4.40811 0.008037 -0.005001 0.016988 11.48956 6.61259 4.16264 -0.005747 -0.003258 0.005051 11.71147 4.18416 4.28450 -0.010077 -0.001713 0.002385 13.93921 6.56361 5.62763 -0.002391 -0.007647 0.008100 14.04229 5.42658 7.77392 -0.015890 0.005620 0.021675 13.09266 7.64475 7.62928 -0.011628 0.005047 -0.005295 9.46531 5.75519 8.11758 -0.016800 -0.003946 -0.003237 11.57904 5.12598 9.11455 -0.018263 -0.002325 0.002363 10.38198 3.54066 7.71253 -0.005834 -0.005667 0.001206 9.02309 4.24557 4.55871 -0.004831 0.015413 -0.005685 8.70829 5.80983 5.09950 0.006794 -0.009055 0.000166 ----------------------------------------------------------------------------------- total drift: 0.005181 0.006968 0.010031 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5041256017 eV energy without entropy= -134.5195785725 energy(sigma->0) = -134.50927659 d Force =-0.6939325E-03[-0.770E-03,-0.618E-03] d Energy =-0.6589412E-03-0.350E-04 d Force = 0.9340359E-01[ 0.930E-01, 0.938E-01] d Ewald = 0.9340379E-01-0.201E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.665E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.7202 eigenvalue spectrum of G is 31.5165 17.9592 11.4647 7.6106 7.6106 5.0014 4.7456 4.7456 2.6874 1.6790 1.6790 0.3087 1.6727 1.1459 0.9767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.9599597E-03 (-0.1036612E-01) number of electron 64.0000012 magnetization augmentation part 0.4920515 magnetization free energy = -0.134503167483E+03 energy without entropy= -0.134518636593E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 2) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.1665794E-03 (-0.2201444E-03) number of electron 64.0000012 magnetization augmentation part 0.4917662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9646 0.9646 free energy = -0.134503334062E+03 energy without entropy= -0.134518859761E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 3) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.1542761E-04 (-0.4484901E-05) number of electron 64.0000012 magnetization augmentation part 0.4916949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6428 1.0356 2.2501 free energy = -0.134503318635E+03 energy without entropy= -0.134518821584E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 66( 4) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.3651626E-05 (-0.6845460E-05) number of electron 64.0000012 magnetization augmentation part 0.4916949 magnetization free energy = -0.134503314983E+03 energy without entropy= -0.134518750675E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3314 2 -71.9449 3 -72.2307 4 -93.2278 5 -92.8962 6 -93.0059 7 -92.7692 8 -92.6890 9 -92.6271 10 -80.0809 11 -40.0980 12 -40.0481 13 -40.1496 14 -39.9976 15 -40.0166 16 -40.1269 17 -40.2592 18 -40.1533 19 -44.4179 20 -39.6849 21 -39.7078 22 -39.9865 23 -39.8289 24 -39.8190 25 -39.7416 26 -39.7988 27 -39.7881 28 -42.9334 29 -42.8414 E-fermi : -5.0899 XC(G=0): -1.8828 alpha+bet : -1.0645 k-point 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-0.430 0.002 0.010 0.086 ------------------------ 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 2144.21010 -224.68297 -236.67600 229.26535 -64.17171 12.94414 Hartree 2489.75778 485.61134 447.82137 131.17402 -50.89649 4.02768 E(xc) -230.19922 -230.92748 -230.83059 0.21181 -0.00900 0.11841 Local -5274.06481 -915.76318 -864.09909 -356.54452 116.44323 -11.60514 n-local 108.56362 106.85209 104.64006 1.33042 0.66569 0.26883 augment -20.32324 -20.07856 -20.94884 0.06019 0.18229 -0.27335 Kinetic 774.00202 790.18642 791.40524 -5.30018 -2.24624 -5.54997 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5844611 -3.3330513 -3.2185467 0.1970966 -0.0322380 -0.0693993 in kB -1.9170208 -2.4722867 -2.3873531 0.1461962 -0.0239125 -0.0514769 external PRESSURE = -2.2588868 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 ----------------------------------------------------------------------------------------------- 0.350E+02 0.217E+02 -.156E+02 -.349E+02 -.203E+02 0.158E+02 -.557E-01 -.142E+01 -.221E+00 -.997E-02 0.961E-03 0.216E-02 -.321E+02 -.105E+02 -.257E+02 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11.58154 5.12576 9.11443 -0.017500 -0.000976 0.001746 10.38290 3.54139 7.71300 -0.005664 -0.005698 0.000745 9.02445 4.24374 4.56032 -0.003593 0.017389 -0.005300 8.70946 5.80872 5.09931 0.007781 -0.009961 -0.000355 ----------------------------------------------------------------------------------- total drift: 0.014007 -0.005059 0.013379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5033149832 eV energy without entropy= -134.5187506754 energy(sigma->0) = -134.50846021 d Force =-0.8747852E-03[-0.886E-03,-0.864E-03] d Energy =-0.8106185E-03-0.642E-04 d Force = 0.1195513E+00[ 0.119E+00, 0.120E+00] d Ewald = 0.1195513E+00 0.244E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.689E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.3314 eigenvalue spectrum of G is 30.6990 22.4257 11.0401 5.8553 5.8553 3.8186 2.2929 2.9101 2.6752 2.6752 0.6350 0.6350 1.1556 1.1556 1.1421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8637688E-03 (-0.8825547E-02) number of electron 64.0000013 magnetization augmentation part 0.4921410 magnetization free energy = -0.134502454866E+03 energy without entropy= -0.134517860842E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1114227E-03 (-0.1584126E-03) number of electron 64.0000013 magnetization augmentation part 0.4918203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 1.0234 free energy = -0.134502566289E+03 energy without entropy= -0.134518023744E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 3) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) : 0.1681368E-04 (-0.3610369E-05) number of electron 64.0000013 magnetization augmentation part 0.4917639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6798 1.0283 2.3313 free energy = -0.134502549475E+03 energy without entropy= -0.134517992278E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 67( 4) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.4979751E-05 (-0.4840962E-05) number of electron 64.0000013 magnetization augmentation part 0.4917639 magnetization free energy = -0.134502544495E+03 energy without entropy= -0.134517930128E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3309 2 -71.9449 3 -72.2312 4 -93.2269 5 -92.8958 6 -93.0059 7 -92.7695 8 -92.6883 9 -92.6273 10 -80.0779 11 -40.0977 12 -40.0481 13 -40.1496 14 -39.9976 15 -40.0169 16 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0.00000 46 1.0208 0.00000 47 1.0754 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.137 -0.001 -0.014 -9.855 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.526 -3.445 -0.020 0.006 0.009 0.004 -0.004 -0.003 -3.445 1.655 0.029 -0.001 -0.005 -0.004 0.002 0.002 -0.020 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.006 -0.001 0.013 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-5.51779 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5586355 -3.3299567 -3.2257160 0.2057245 -0.0257404 -0.0701114 in kB -1.8978647 -2.4699912 -2.3926709 0.1525959 -0.0190929 -0.0520051 external PRESSURE = -2.2535089 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 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0.002049 0.002973 9.41596 5.08656 4.96800 -0.043883 0.027417 0.002281 4.81892 7.24152 6.51598 0.000354 -0.001643 -0.009141 2.06894 5.98728 5.97729 -0.006766 -0.001576 0.005228 4.45810 4.23612 6.33572 -0.001295 0.011586 0.004460 11.10640 5.38782 4.92889 0.003141 -0.001934 0.008662 13.22412 6.33259 6.91867 -0.001575 0.006677 0.014011 10.72657 4.98376 7.89396 -0.007674 -0.003114 -0.003892 5.90941 7.48507 5.28321 0.046643 -0.001240 -0.013452 3.92977 8.42633 6.69251 0.008728 -0.003971 -0.000477 5.70002 7.00877 7.69136 0.014407 -0.002062 -0.004170 1.69902 7.43233 5.95574 0.009019 0.001578 -0.005249 1.32089 5.28854 7.06077 0.004414 -0.001518 -0.007614 1.69196 5.36162 4.67325 0.009439 -0.000494 -0.009952 5.38695 3.96716 5.19657 0.003226 -0.000895 -0.000890 3.31095 3.28268 6.25535 0.007548 -0.005830 0.004132 5.20134 4.02826 7.61345 0.011382 -0.002140 -0.000980 5.55938 7.72514 4.40989 0.006321 -0.003268 0.011349 11.49073 6.61315 4.16272 -0.006765 -0.003185 0.003425 11.71588 4.18486 4.28354 -0.011601 -0.002453 0.001032 13.93874 6.56747 5.62361 -0.000266 -0.008412 0.006810 14.04789 5.42361 7.76646 -0.016068 0.006188 0.021194 13.09762 7.64167 7.63113 -0.012561 0.006110 -0.005912 9.47022 5.75741 8.11870 -0.015313 -0.003966 -0.003702 11.58374 5.12538 9.11436 -0.016499 -0.000753 0.001364 10.38357 3.54201 7.71341 -0.005171 -0.006752 -0.000179 9.02584 4.24191 4.56238 -0.005406 0.012825 -0.007309 8.71043 5.80770 5.09899 0.007613 -0.009900 -0.000604 ----------------------------------------------------------------------------------- total drift: 0.009060 -0.001265 0.013724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5025444952 eV energy without entropy= -134.5179301276 energy(sigma->0) = -134.50767304 d Force =-0.8022320E-03[-0.807E-03,-0.798E-03] d Energy =-0.7704880E-03-0.317E-04 d Force = 0.8583131E-01[ 0.861E-01, 0.856E-01] d Ewald = 0.8583127E-01 0.350E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.630E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.4147 eigenvalue spectrum of G is 22.8222 17.9170 10.3580 5.8650 1.6645 3.6535 3.6535 3.1032 3.1032 3.1324 1.1938 1.1938 1.4781 0.9957 1.0874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 1) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.2447155E-03 (-0.1065651E-02) number of electron 64.0000014 magnetization augmentation part 0.4919674 magnetization free energy = -0.134502304759E+03 energy without entropy= -0.134517737996E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1907908E-04 (-0.2514844E-04) number of electron 64.0000014 magnetization augmentation part 0.4918898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 0.9554 free energy = -0.134502323839E+03 energy without entropy= -0.134517797606E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 68( 3) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) : 0.1021154E-05 (-0.5340140E-06) number of electron 64.0000014 magnetization augmentation part 0.4918898 magnetization free energy = -0.134502322817E+03 energy without entropy= -0.134517788430E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3313 2 -71.9464 3 -72.2286 4 -93.2265 5 -92.8966 6 -93.0052 7 -92.7697 8 -92.6892 9 -92.6271 10 -80.0732 11 -40.0993 12 -40.0458 13 -40.1500 14 -39.9996 15 -40.0173 16 -40.1257 17 -40.2599 18 -40.1530 19 -44.4157 20 -39.6849 21 -39.7098 22 -39.9889 23 -39.8291 24 -39.8184 25 -39.7383 26 -39.8007 27 -39.7873 28 -42.9338 29 -42.8417 E-fermi : -5.0894 XC(G=0): -1.8775 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4425 2.00000 2 -20.4000 2.00000 3 -20.0989 2.00000 4 -19.6240 2.00000 5 -13.4901 2.00000 6 -12.9869 2.00000 7 -12.7986 2.00000 8 -12.6890 2.00000 9 -12.1403 2.00000 10 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2144.67296 -224.77826 -237.14970 229.72639 -64.12910 12.60923 Hartree 2490.04831 485.39077 447.59162 131.52456 -50.75634 3.88478 E(xc) -230.20145 -230.93082 -230.83674 0.21175 -0.00936 0.11787 Local -5274.80000 -915.40968 -863.47484 -357.33959 116.22329 -11.18112 n-local 108.56958 106.86037 104.65237 1.33623 0.65391 0.26103 augment -20.32398 -20.08171 -20.94919 0.05987 0.18360 -0.27212 Kinetic 773.98579 790.13652 791.46239 -5.31682 -2.19952 -5.50495 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5795018 -3.3435183 -3.2347984 0.2023776 -0.0335188 -0.0852811 in kB -1.9133422 -2.4800506 -2.3994077 0.1501134 -0.0248626 -0.0632572 external PRESSURE = -2.2642669 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.040746 -0.000838 -0.014373 3.92923 8.42653 6.69263 0.007217 -0.003625 -0.000068 5.69937 7.00884 7.69163 0.012390 -0.001253 -0.006374 1.69846 7.43227 5.95568 0.008985 0.001423 -0.004881 1.32064 5.28844 7.06100 0.003988 -0.001996 -0.007178 1.69135 5.36160 4.67320 0.009468 -0.000715 -0.009245 5.38669 3.96727 5.19669 0.002479 -0.000808 -0.000120 3.31045 3.28290 6.25515 0.007664 -0.005644 0.004024 5.20069 4.02847 7.61353 0.011106 -0.002228 -0.001231 5.55886 7.72523 4.41002 0.006996 -0.003672 0.012864 11.49090 6.61318 4.16264 -0.005610 -0.002473 0.002907 11.71662 4.18497 4.28339 -0.011067 -0.002306 0.001302 13.93875 6.56795 5.62333 0.001130 -0.008727 0.005889 14.04850 5.42295 7.76579 -0.015590 0.005902 0.020510 13.09826 7.64120 7.63161 -0.011661 0.004910 -0.006455 9.47095 5.75764 8.11907 -0.012411 -0.005169 -0.004174 11.58459 5.12537 9.11420 -0.014808 -0.000559 0.001787 10.38389 3.54211 7.71355 -0.003581 -0.004916 -0.000379 9.02628 4.24118 4.56299 -0.001908 0.018233 -0.005162 8.71071 5.80726 5.09881 0.005361 -0.006391 -0.000060 ----------------------------------------------------------------------------------- total drift: -0.000005 -0.001527 0.016550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5023228174 eV energy without entropy= -134.5177884301 energy(sigma->0) = -134.50747802 d Force =-0.2285414E-03[-0.227E-03,-0.230E-03] d Energy =-0.2216778E-03-0.686E-05 d Force = 0.2029299E-01[ 0.203E-01, 0.203E-01] d Ewald = 0.2029303E-01-0.471E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.462E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.8713 eigenvalue spectrum of G is 20.8413 20.1974 13.4704 6.7870 3.6356 2.0470 3.3768 3.3768 3.2755 3.2755 3.0801 1.6314 0.9397 1.0676 1.0676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9797547E-05 (-0.9460687E-02) number of electron 64.0000014 magnetization augmentation part 0.4921138 magnetization free energy = -0.134502333636E+03 energy without entropy= -0.134517669984E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 2) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.1525530E-03 (-0.1920811E-03) number of electron 64.0000014 magnetization augmentation part 0.4921508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8329 0.8329 free energy = -0.134502486189E+03 energy without entropy= -0.134517839155E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1603346E-04 (-0.3150403E-05) number of electron 64.0000014 magnetization augmentation part 0.4921312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 1.0160 2.0795 free energy = -0.134502470156E+03 energy without entropy= -0.134517863538E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 69( 4) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.7074623E-06 (-0.7301382E-05) number of electron 64.0000014 magnetization augmentation part 0.4921312 magnetization free energy = -0.134502470863E+03 energy without entropy= -0.134517921151E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3315 2 -71.9470 3 -72.2272 4 -93.2253 5 -92.8980 6 -93.0050 7 -92.7684 8 -92.6915 9 -92.6266 10 -80.0687 11 -40.0992 12 -40.0462 13 -40.1505 14 -40.0006 15 -40.0169 16 -40.1256 17 -40.2595 18 -40.1541 19 -44.4165 20 -39.6833 21 -39.7075 22 -39.9895 23 -39.8319 24 -39.8225 25 -39.7389 26 -39.7997 27 -39.7881 28 -42.9390 29 -42.8442 E-fermi : -5.0885 XC(G=0): -1.8751 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 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------------------------ 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 2144.97252 -224.73148 -237.42314 229.62995 -64.01048 12.54555 Hartree 2490.22359 485.28508 447.55988 131.41881 -50.62304 3.91678 E(xc) -230.20375 -230.93408 -230.84206 0.21222 -0.00920 0.11757 Local -5275.25183 -915.30971 -863.22478 -357.12260 115.96265 -11.19044 n-local 108.54249 106.85745 104.65273 1.32627 0.64593 0.25674 augment -20.32461 -20.08378 -20.94911 0.06027 0.18382 -0.27065 Kinetic 773.96755 790.11620 791.53126 -5.32974 -2.18195 -5.47109 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6047470 -3.3310299 -3.2259330 0.1951837 -0.0322864 -0.0955412 in kB -1.9320679 -2.4707873 -2.3928318 0.1447773 -0.0239484 -0.0708676 external PRESSURE = -2.2652290 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 ----------------------------------------------------------------------------------------------- 0.350E+02 0.216E+02 -.151E+02 -.349E+02 -.202E+02 0.152E+02 -.948E-01 -.144E+01 -.111E+00 0.375E-02 0.124E-02 -.483E-02 -.319E+02 -.106E+02 -.257E+02 0.308E+02 0.115E+02 0.245E+02 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0.001393 13.22471 6.33245 6.91889 -0.020660 -0.000907 0.004274 10.72708 4.98395 7.89390 -0.014594 -0.003906 0.006129 5.91078 7.48476 5.28486 0.031541 0.005011 -0.027418 3.93014 8.42661 6.69194 0.006371 -0.001366 0.000446 5.69906 7.00848 7.69234 0.012514 -0.001549 -0.004004 1.69835 7.43232 5.95516 0.009414 0.001361 -0.003860 1.32163 5.28825 7.06107 0.005538 -0.000527 -0.007868 1.69095 5.36160 4.67296 0.010090 -0.000628 -0.007872 5.38645 3.96640 5.19685 0.004181 -0.001933 -0.000498 3.30965 3.28354 6.25507 0.008367 -0.005027 0.004270 5.19975 4.02885 7.61357 0.012481 -0.002029 0.000540 5.56091 7.72459 4.41137 0.008129 -0.002856 0.008673 11.49057 6.61327 4.16253 -0.003877 -0.000634 0.003124 11.71663 4.18518 4.28363 -0.012124 -0.000538 0.002836 13.93804 6.56831 5.62322 0.001821 -0.009032 0.008487 14.04783 5.42193 7.76537 -0.012597 0.005413 0.021961 13.09852 7.64079 7.63233 -0.011219 0.008292 -0.004016 9.47079 5.75766 8.11985 -0.012833 -0.005576 -0.004925 11.58461 5.12516 9.11407 -0.014858 -0.000826 0.001427 10.38362 3.54215 7.71362 -0.003817 -0.005258 -0.001315 9.02592 4.24091 4.56454 -0.009482 0.000631 -0.012697 8.71015 5.80729 5.09869 0.000001 -0.000783 0.000604 ----------------------------------------------------------------------------------- total drift: -0.013744 -0.002978 0.015189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5024708630 eV energy without entropy= -134.5179211515 energy(sigma->0) = -134.50762096 d Force = 0.1093181E-03[ 0.419E-04, 0.177E-03] d Energy = 0.1480457E-03-0.387E-04 d Force =-0.7290810E-01[-0.713E-01,-0.745E-01] d Ewald =-0.7290878E-01 0.678E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.379E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.8034 eigenvalue spectrum of G is 20.9338 12.7584 8.6876 4.4240 3.2205 3.3999 3.3999 3.8606 3.0306 3.0306 0.3709 1.9975 0.7661 1.0850 1.0850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.7085150E-03 (-0.1077342E-01) number of electron 64.0000012 magnetization augmentation part 0.4916025 magnetization free energy = -0.134503178671E+03 energy without entropy= -0.134518666210E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 2) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1126466E-03 (-0.1734579E-03) number of electron 64.0000012 magnetization augmentation part 0.4919484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 1.0652 free energy = -0.134503291317E+03 energy without entropy= -0.134518702891E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 3) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) : 0.2020471E-04 (-0.4587691E-05) number of electron 64.0000012 magnetization augmentation part 0.4920173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6526 1.0276 2.2776 free energy = -0.134503271113E+03 energy without entropy= -0.134518682506E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 70( 4) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.3008173E-05 (-0.4823540E-05) number of electron 64.0000012 magnetization augmentation part 0.4920173 magnetization free energy = -0.134503268104E+03 energy without entropy= -0.134518730718E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3322 2 -71.9459 3 -72.2279 4 -93.2269 5 -92.8980 6 -93.0049 7 -92.7688 8 -92.6906 9 -92.6273 10 -80.0718 11 -40.0991 12 -40.0475 13 -40.1504 14 -40.0015 15 -40.0159 16 -40.1251 17 -40.2598 18 -40.1528 19 -44.4168 20 -39.6831 21 -39.7083 22 -39.9892 23 -39.8303 24 -39.8198 25 -39.7398 26 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-------------------------------------------------------------------------------------------------------- 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.526 -3.445 -0.020 0.007 0.008 0.004 -0.004 -0.003 -3.445 1.655 0.029 -0.002 -0.003 -0.004 0.002 0.002 -0.020 0.029 2.362 0.013 0.024 -0.434 -0.008 -0.006 0.007 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.008 -0.003 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.46988 -224.62695 -236.96204 229.27240 -64.15592 12.82633 Hartree 2489.88554 485.51755 447.74963 131.17598 -50.81630 4.02943 E(xc) -230.20234 -230.93138 -230.83672 0.21180 -0.00909 0.11840 Local -5274.43847 -915.69259 -863.79942 -356.54785 116.32253 -11.53382 n-local 108.54720 106.85563 104.64801 1.33040 0.65882 0.25925 augment -20.32386 -20.08114 -20.94919 0.06049 0.18288 -0.27176 Kinetic 773.97407 790.14667 791.45776 -5.30737 -2.21936 -5.51713 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6186870 -3.3429122 -3.2226788 0.1958647 -0.0364414 -0.0892966 in kB -1.9424078 -2.4796010 -2.3904181 0.1452824 -0.0270304 -0.0662356 external PRESSURE = -2.2708090 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 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0.002302 0.003877 9.41471 5.08788 4.96725 -0.029356 0.014054 -0.007729 4.82052 7.24146 6.51557 -0.001839 -0.004352 -0.005507 2.07027 5.98712 5.97675 0.004469 0.000436 0.000181 4.45921 4.23604 6.33545 0.005765 0.004826 0.001638 11.10537 5.38818 4.92932 -0.007042 -0.003625 0.002449 13.22299 6.33279 6.92006 -0.009809 0.003138 0.012832 10.72503 4.98351 7.89383 -0.010842 -0.003022 -0.000967 5.91101 7.48498 5.28320 0.043142 -0.002582 -0.004701 3.93150 8.42628 6.69203 0.007139 -0.003419 0.000756 5.70162 7.00847 7.69094 0.013367 -0.001773 -0.003337 1.70064 7.43232 5.95511 0.008942 0.000648 -0.004041 1.32218 5.28819 7.06000 0.004072 -0.001795 -0.005427 1.69350 5.36174 4.67226 0.009511 0.000368 -0.006186 5.38791 3.96583 5.19650 0.003495 -0.000741 -0.001230 3.31187 3.28272 6.25561 0.007812 -0.004740 0.004897 5.20282 4.02857 7.61313 0.010158 -0.001771 -0.001177 5.56119 7.72488 4.40987 0.004718 -0.001727 0.005754 11.48998 6.61295 4.16259 -0.003768 -0.001189 0.003675 11.71421 4.18474 4.28412 -0.010835 -0.001955 0.002500 13.93875 6.56614 5.62535 0.001144 -0.008356 0.007014 14.04523 5.42406 7.76976 -0.014846 0.006958 0.019813 13.09572 7.64257 7.63100 -0.010425 0.006604 -0.005318 9.46817 5.75636 8.11891 -0.013457 -0.004835 -0.004536 11.58198 5.12557 9.11430 -0.015999 -0.001457 0.002122 10.38285 3.54148 7.71308 -0.004077 -0.004960 -0.000361 9.02465 4.24297 4.56205 -0.003876 0.013653 -0.006340 8.70918 5.80843 5.09900 0.000843 -0.000496 0.000796 ----------------------------------------------------------------------------------- total drift: -0.005286 -0.004795 0.009293 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5032681043 eV energy without entropy= -134.5187307183 energy(sigma->0) = -134.50842231 d Force = 0.7792376E-03[ 0.741E-03, 0.817E-03] d Energy = 0.7972413E-03-0.180E-04 d Force =-0.6298598E-01[-0.617E-01,-0.643E-01] d Ewald =-0.6298546E-01-0.516E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.368E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.0350 eigenvalue spectrum of G is 26.2626 19.6929 13.9611 5.7733 2.8312 1.6954 3.2568 3.2568 3.4707 3.4707 1.7256 1.7256 1.2752 1.2752 0.8522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 1) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4052541E-04 (-0.2059820E-03) number of electron 64.0000012 magnetization augmentation part 0.4918987 magnetization free energy = -0.134503311638E+03 energy without entropy= -0.134518760882E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 71( 2) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3321432E-05 (-0.4240647E-05) number of electron 64.0000012 magnetization augmentation part 0.4918987 magnetization free energy = -0.134503314959E+03 energy without entropy= -0.134518757919E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3318 2 -71.9458 3 -72.2291 4 -93.2265 5 -92.8980 6 -93.0050 7 -92.7687 8 -92.6907 9 -92.6273 10 -80.0749 11 -40.0987 12 -40.0465 13 -40.1503 14 -40.0008 15 -40.0165 16 -40.1258 17 -40.2590 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0.00000 47 1.0770 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.525 -3.445 -0.020 0.008 0.008 0.004 -0.004 -0.003 -3.445 1.655 0.029 -0.003 -0.004 -0.004 0.003 0.002 -0.020 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.008 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.41311 -224.61494 -236.92557 229.24424 -64.19506 12.84524 Hartree 2489.82955 485.53563 447.78740 131.15713 -50.85462 4.04099 E(xc) -230.20169 -230.93061 -230.83556 0.21168 -0.00914 0.11858 Local -5274.32239 -915.72091 -863.86693 -356.50345 116.40118 -11.56241 n-local 108.54618 106.85105 104.63951 1.33081 0.66058 0.25834 augment -20.32317 -20.08032 -20.94833 0.06044 0.18285 -0.27168 Kinetic 773.98066 790.15604 791.46121 -5.30455 -2.22095 -5.52090 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6084547 -3.3347580 -3.2189814 0.1963002 -0.0351590 -0.0918264 in kB -1.9348180 -2.4735526 -2.3876754 0.1456054 -0.0260791 -0.0681121 external PRESSURE = -2.2653487 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 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0.003850 0.002923 9.41467 5.08802 4.96719 -0.031230 0.014431 -0.000915 4.82041 7.24143 6.51548 -0.000805 -0.003725 -0.001992 2.07033 5.98710 5.97666 0.002041 0.000242 0.001476 4.45940 4.23602 6.33547 0.004724 0.005187 0.002946 11.10532 5.38818 4.92940 -0.005308 -0.002168 0.003260 13.22304 6.33274 6.92032 -0.010551 0.004535 0.010409 10.72493 4.98341 7.89375 -0.010333 -0.003503 0.000408 5.91068 7.48509 5.28305 0.048022 -0.001685 -0.012561 3.93148 8.42631 6.69216 0.007157 -0.003865 0.000416 5.70187 7.00847 7.69071 0.012159 -0.001719 -0.004534 1.70082 7.43233 5.95505 0.008873 0.000247 -0.004430 1.32185 5.28822 7.05976 0.005150 -0.001348 -0.006461 1.69381 5.36174 4.67216 0.009111 0.000284 -0.006910 5.38806 3.96587 5.19651 0.003883 -0.000616 -0.002043 3.31219 3.28250 6.25566 0.008077 -0.004377 0.004946 5.20325 4.02861 7.61309 0.009522 -0.001566 -0.001926 5.56095 7.72505 4.40969 0.004951 -0.002120 0.006658 11.48996 6.61296 4.16270 -0.003707 -0.001465 0.003653 11.71391 4.18465 4.28422 -0.010401 -0.002220 0.001962 13.93900 6.56588 5.62562 0.000355 -0.008405 0.008046 14.04531 5.42439 7.77034 -0.015264 0.006303 0.019840 13.09544 7.64272 7.63093 -0.010271 0.006024 -0.005567 9.46795 5.75609 8.11871 -0.013915 -0.004308 -0.004833 11.58162 5.12558 9.11445 -0.016317 -0.001734 0.001336 10.38282 3.54136 7.71296 -0.004121 -0.004945 -0.000396 9.02479 4.24316 4.56180 -0.005554 0.012352 -0.006446 8.70909 5.80851 5.09891 0.000052 0.000230 0.001079 ----------------------------------------------------------------------------------- total drift: -0.002000 -0.003796 0.013193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5033149594 eV energy without entropy= -134.5187579193 energy(sigma->0) = -134.50846261 d Force = 0.4538117E-04[ 0.433E-04, 0.474E-04] d Energy = 0.4685502E-04-0.147E-05 d Force = 0.8287048E-02[ 0.832E-02, 0.825E-02] d Ewald = 0.8287040E-02 0.770E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.413E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.9109 eigenvalue spectrum of G is 37.3765 19.2771 11.7397 8.8137 6.3024 5.1932 3.4245 3.4245 0.6977 0.2036 1.9201 1.9201 0.8321 1.2695 1.2695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3167144E-03 (-0.1555085E-02) number of electron 64.0000011 magnetization augmentation part 0.4918938 magnetization free energy = -0.134503628352E+03 energy without entropy= -0.134519074608E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 2) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1538495E-04 (-0.2527057E-04) number of electron 64.0000011 magnetization augmentation part 0.4919852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 1.1605 free energy = -0.134503643737E+03 energy without entropy= -0.134519077791E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 72( 3) --------------------------------------- eigenvalue-minimisations : 315 total energy-change (2. order) : 0.4456283E-05 (-0.5236614E-06) number of electron 64.0000011 magnetization augmentation part 0.4919852 magnetization free energy = -0.134503639281E+03 energy without entropy= -0.134519088229E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3320 2 -71.9461 3 -72.2294 4 -93.2266 5 -92.8980 6 -93.0053 7 -92.7688 8 -92.6910 9 -92.6271 10 -80.0748 11 -40.0981 12 -40.0471 13 -40.1500 14 -40.0002 15 -40.0161 16 -40.1259 17 -40.2591 18 -40.1534 19 -44.4193 20 -39.6832 21 -39.7075 22 -39.9873 23 -39.8302 24 -39.8205 25 -39.7406 26 -39.7984 27 -39.7889 28 -42.9347 29 -42.8453 E-fermi : -5.0898 XC(G=0): -1.8764 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4447 2.00000 2 -20.4013 2.00000 3 -20.0989 2.00000 4 -19.6231 2.00000 5 -13.4917 2.00000 6 -12.9868 2.00000 7 -12.7987 2.00000 8 -12.6882 2.00000 9 -12.1409 2.00000 10 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-0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.526 -3.445 -0.020 0.007 0.008 0.004 -0.004 -0.003 -3.445 1.655 0.029 -0.002 -0.004 -0.004 0.002 0.002 -0.020 0.029 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.007 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.18470 -224.53943 -236.75761 229.10319 -64.27130 12.96500 Hartree 2489.67165 485.63307 447.87453 131.04894 -50.93168 4.10256 E(xc) -230.20114 -230.93024 -230.83431 0.21156 -0.00904 0.11883 Local -5273.94041 -915.90590 -864.10116 -356.25882 116.56158 -11.72929 n-local 108.54778 106.85145 104.63771 1.33199 0.66229 0.25928 augment -20.32288 -20.07967 -20.94850 0.06046 0.18257 -0.27200 Kinetic 773.98361 790.16467 791.44275 -5.29689 -2.23103 -5.53602 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6074001 -3.3367638 -3.2173056 0.2004328 -0.0366255 -0.0916564 in kB -1.9340358 -2.4750405 -2.3864324 0.1486708 -0.0271669 -0.0679860 external PRESSURE = -2.2651696 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 ----------------------------------------------------------------------------------------------- 0.351E+02 0.217E+02 -.154E+02 -.350E+02 -.203E+02 0.156E+02 -.807E-01 -.142E+01 -.165E+00 -.109E-01 0.376E-02 -.838E-04 -.321E+02 -.106E+02 -.257E+02 0.310E+02 0.115E+02 0.245E+02 0.102E+01 -.875E+00 0.126E+01 0.982E-02 -.300E-03 -.471E-02 0.599E+02 0.358E+02 0.599E+02 -.531E+02 -.366E+02 -.530E+02 -.685E+01 0.759E+00 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0.048519 -0.001518 -0.014784 3.93211 8.42622 6.69217 0.007070 -0.004163 0.000657 5.70289 7.00841 7.69014 0.012581 -0.001898 -0.004197 1.70176 7.43227 5.95489 0.009019 0.000588 -0.004719 1.32203 5.28815 7.05928 0.005906 -0.001211 -0.006919 1.69484 5.36180 4.67178 0.009257 0.000217 -0.007115 5.38870 3.96551 5.19640 0.003671 -0.000238 -0.001746 3.31307 3.28221 6.25588 0.008140 -0.004740 0.005293 5.20447 4.02862 7.61289 0.009706 -0.001664 -0.001784 5.56113 7.72517 4.40924 0.004202 -0.001951 0.006580 11.48969 6.61286 4.16273 -0.003230 -0.000653 0.003607 11.71294 4.18447 4.28450 -0.010533 -0.001492 0.002315 13.93934 6.56502 5.62652 0.000024 -0.008325 0.008323 14.04426 5.42517 7.77223 -0.016210 0.007147 0.019282 13.09433 7.64332 7.63050 -0.010169 0.007114 -0.005288 9.46684 5.75546 8.11843 -0.013670 -0.004483 -0.005318 11.58050 5.12572 9.11455 -0.016382 -0.001974 0.001778 10.38249 3.54109 7.71271 -0.004139 -0.005058 -0.000407 9.02431 4.24395 4.56108 -0.005361 0.013030 -0.006019 8.70858 5.80899 5.09896 0.001353 -0.000739 0.000813 ----------------------------------------------------------------------------------- total drift: -0.006017 -0.003554 0.014643 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5036392810 eV energy without entropy= -134.5190882293 energy(sigma->0) = -134.50878893 d Force = 0.3280207E-03[ 0.329E-03, 0.327E-03] d Energy = 0.3243216E-03 0.370E-05 d Force =-0.1505477E-01[-0.150E-01,-0.151E-01] d Ewald =-0.1505472E-01-0.497E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.435E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.9886 eigenvalue spectrum of G is 35.8662 18.6301 16.8748 6.9862 6.9862 5.8126 3.2357 3.2357 1.1961 0.0628 1.3983 1.3983 1.1992 1.1992 0.7482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.3377093E-03 (-0.1690875E-02) number of electron 64.0000012 magnetization augmentation part 0.4920266 magnetization free energy = -0.134503306028E+03 energy without entropy= -0.134518786910E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 2) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2916401E-04 (-0.3743318E-04) number of electron 64.0000012 magnetization augmentation part 0.4920173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9216 0.9216 free energy = -0.134503335192E+03 energy without entropy= -0.134518816662E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 73( 3) --------------------------------------- eigenvalue-minimisations : 315 total energy-change (2. order) : 0.3527490E-05 (-0.5978231E-06) number of electron 64.0000012 magnetization augmentation part 0.4920173 magnetization free energy = -0.134503331664E+03 energy without entropy= -0.134518792526E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3323 2 -71.9466 3 -72.2289 4 -93.2268 5 -92.8983 6 -93.0050 7 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39 0.5022 0.00000 40 0.6127 0.00000 41 0.6727 0.00000 42 0.8296 0.00000 43 0.8521 0.00000 44 0.9418 0.00000 45 1.0091 0.00000 46 1.0198 0.00000 47 1.0763 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.525 -3.445 -0.020 0.006 0.009 0.004 -0.004 -0.003 -3.445 1.655 0.029 -0.001 -0.004 -0.004 0.002 0.002 -0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006 0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.009 -0.004 0.023 0.055 2.353 -0.006 -0.034 -0.430 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.23454 -224.55826 -236.76547 229.30586 -64.25653 12.86302 Hartree 2489.69930 485.63377 447.83453 131.19656 -50.89316 4.05051 E(xc) -230.20302 -230.93136 -230.83570 0.21165 -0.00900 0.11881 Local -5274.02715 -915.89158 -864.04703 -356.60117 116.50362 -11.57743 n-local 108.55285 106.84801 104.63423 1.33291 0.65925 0.25305 augment -20.32309 -20.07976 -20.94892 0.06018 0.18281 -0.27181 Kinetic 773.98739 790.16818 791.43839 -5.30727 -2.22815 -5.53122 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6098958 -3.3417110 -3.2206729 0.1987186 -0.0411502 -0.0950841 in kB -1.9358870 -2.4787100 -2.3889301 0.1473993 -0.0305231 -0.0705285 external PRESSURE = -2.2678424 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 ----------------------------------------------------------------------------------------------- 0.350E+02 0.217E+02 -.154E+02 -.349E+02 -.202E+02 0.156E+02 -.811E-01 -.142E+01 -.170E+00 0.177E-01 0.441E-03 -.704E-02 -.320E+02 -.106E+02 -.257E+02 0.310E+02 0.115E+02 0.244E+02 0.102E+01 -.872E+00 0.126E+01 -.122E-01 0.282E-02 0.733E-03 0.600E+02 0.358E+02 0.598E+02 -.531E+02 -.366E+02 -.529E+02 -.684E+01 0.765E+00 -.690E+01 -.162E-01 0.159E-01 -.354E-02 0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.552E+00 -.110E+01 -.218E+01 0.455E-02 -.163E-02 -.163E-02 0.991E+02 -.648E+01 0.234E+02 -.101E+03 0.676E+01 -.234E+02 0.237E+01 -.280E+00 0.829E-01 0.172E-02 0.443E-03 -.285E-02 -.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.515E+00 0.204E+01 -.197E+00 0.413E-02 0.535E-03 -.104E-02 -.545E+02 0.211E+01 0.120E+03 0.545E+02 -.250E+01 -.122E+03 0.331E-01 0.377E+00 0.210E+01 -.418E-02 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11.48989 6.61280 4.16269 -0.003302 -0.000503 0.003287 11.71375 4.18453 4.28419 -0.010313 -0.001249 0.002601 13.93931 6.56563 5.62571 -0.000824 -0.008646 0.009438 14.04519 5.42478 7.77086 -0.016083 0.007222 0.018726 13.09512 7.64290 7.63058 -0.010042 0.008042 -0.004852 9.46779 5.75597 8.11854 -0.012303 -0.004673 -0.005134 11.58149 5.12573 9.11449 -0.016578 -0.001649 0.000288 10.38284 3.54131 7.71293 -0.003086 -0.003359 -0.000237 9.02479 4.24345 4.56126 -0.005117 0.011944 -0.007072 8.70913 5.80856 5.09901 0.004222 -0.003561 0.000732 ----------------------------------------------------------------------------------- total drift: -0.003659 -0.004799 0.012306 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5033316645 eV energy without entropy= -134.5187925259 energy(sigma->0) = -134.50848528 d Force =-0.3076569E-03[-0.307E-03,-0.308E-03] d Energy =-0.3076165E-03-0.404E-07 d Force =-0.2315151E-01[-0.232E-01,-0.231E-01] d Ewald =-0.2315153E-01 0.135E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.449E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.0822 eigenvalue spectrum of G is 37.4803 16.2186 6.7602 7.2741 6.1585 3.4033 3.4033 1.1093 1.1093 2.1686 2.1686 0.2003 1.3821 1.3821 1.0141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1042739E-02 (-0.1423695E-01) number of electron 64.0000014 magnetization augmentation part 0.4922744 magnetization free energy = -0.134502292453E+03 energy without entropy= -0.134517706328E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 2) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1413469E-03 (-0.2205205E-03) number of electron 64.0000014 magnetization augmentation part 0.4919767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 1.1275 free energy = -0.134502433800E+03 energy without entropy= -0.134517901482E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 3) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) : 0.3235588E-04 (-0.4965477E-05) number of electron 64.0000014 magnetization augmentation part 0.4919364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7079 1.0235 2.3923 free energy = -0.134502401444E+03 energy without entropy= -0.134517849395E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 74( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.6517894E-05 (-0.5772560E-05) number of electron 64.0000014 magnetization augmentation part 0.4919364 magnetization free energy = -0.134502394926E+03 energy without entropy= -0.134517785589E+03 -------------------------------------------------------------------------------------------------------- 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 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2.00001 31 -5.5029 2.01266 32 -5.2518 1.98739 33 -0.5717 -0.00000 34 -0.2123 -0.00000 35 -0.0392 -0.00000 36 0.0782 -0.00000 37 0.1259 -0.00000 38 0.4525 0.00000 39 0.4894 0.00000 40 0.6602 0.00000 41 0.7406 0.00000 42 0.7942 0.00000 43 0.8931 0.00000 44 0.9354 0.00000 45 0.9689 0.00000 46 1.0210 0.00000 47 1.1232 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4461 2.00000 2 -20.4016 2.00000 3 -20.0979 2.00000 4 -19.6238 2.00000 5 -13.4906 2.00000 6 -12.9860 2.00000 7 -12.7991 2.00000 8 -12.6887 2.00000 9 -12.1407 2.00000 10 -11.4154 2.00000 11 -11.2431 2.00000 12 -10.7045 2.00000 13 -9.4031 2.00000 14 -9.2722 2.00000 15 -9.0520 2.00000 16 -8.8921 2.00000 17 -8.6655 2.00000 18 -8.4482 2.00000 19 -8.1452 2.00000 20 -8.0440 2.00000 21 -7.7961 2.00000 22 -7.6398 2.00000 23 -7.4104 2.00000 24 -7.3148 2.00000 25 -7.2705 2.00000 26 -7.2132 2.00000 27 -7.1393 2.00000 28 -6.9666 2.00000 29 -6.7994 2.00000 30 -5.7729 2.00001 31 -5.5026 2.01271 32 -5.2517 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first ion, spin component: 1 7.526 -3.445 -0.021 0.009 0.009 0.005 -0.004 -0.003 -3.445 1.655 0.030 -0.003 -0.005 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.009 -0.003 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.009 -0.005 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.97082 -224.78268 -237.33882 229.70097 -63.98285 12.56406 Hartree 2490.22659 485.36596 447.54469 131.48875 -50.62725 3.90848 E(xc) -230.20248 -230.93181 -230.83920 0.21214 -0.00895 0.11782 Local -5275.24528 -915.36605 -863.26438 -357.27354 115.94949 -11.18362 n-local 108.55553 106.84753 104.64923 1.33048 0.64692 0.25766 augment -20.32368 -20.08099 -20.94813 0.06004 0.18374 -0.27131 Kinetic 773.99099 790.14264 791.51222 -5.32728 -2.19623 -5.48782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5582138 -3.3361156 -3.2150871 0.1915684 -0.0351242 -0.0947156 in kB -1.8975520 -2.4745596 -2.3847869 0.1420957 -0.0260533 -0.0702552 external PRESSURE = -2.2522995 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 ----------------------------------------------------------------------------------------------- 0.350E+02 0.216E+02 -.152E+02 -.348E+02 -.202E+02 0.153E+02 -.768E-01 -.144E+01 -.128E+00 -.874E-02 0.475E-02 -.294E-02 -.319E+02 -.106E+02 -.257E+02 0.308E+02 0.115E+02 0.245E+02 0.103E+01 -.882E+00 0.127E+01 0.879E-02 -.118E-02 -.532E-02 0.600E+02 0.359E+02 0.601E+02 -.531E+02 -.365E+02 -.533E+02 -.687E+01 0.710E+00 -.675E+01 0.532E-02 -.521E-02 -.761E-02 0.107E+02 -.919E+02 -.995E+02 -.113E+02 0.930E+02 0.102E+03 0.557E+00 -.109E+01 -.218E+01 -.115E-02 0.100E-02 0.103E-02 0.990E+02 -.650E+01 0.233E+02 -.101E+03 0.678E+01 -.234E+02 0.237E+01 -.277E+00 0.741E-01 0.592E-03 -.869E-04 0.120E-02 -.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.521E+00 0.204E+01 -.201E+00 -.172E-02 -.135E-02 0.221E-03 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(eV/Angst) ----------------------------------------------------------------------------------- 3.79336 5.86066 6.26395 0.044413 -0.008534 -0.005520 11.67966 5.60939 6.56513 -0.022023 0.003174 0.005482 9.41624 5.08701 4.96630 -0.033409 0.009396 0.000476 4.81900 7.24179 6.51613 -0.008478 -0.005854 -0.003333 2.06853 5.98731 5.97722 -0.001565 -0.000392 0.000346 4.45725 4.23644 6.33550 -0.003413 0.009700 -0.000457 11.10665 5.38784 4.92876 0.002088 -0.001708 0.004568 13.22457 6.33254 6.91865 -0.008930 0.002854 0.008710 10.72737 4.98405 7.89385 -0.016591 -0.005623 0.003330 5.91013 7.48496 5.28449 0.047018 0.001937 -0.024172 3.92977 8.42656 6.69215 0.008395 -0.003107 0.000037 5.69914 7.00870 7.69216 0.014041 -0.002380 -0.003305 1.69831 7.43239 5.95547 0.009503 -0.000230 -0.004021 1.32155 5.28824 7.06130 0.005002 -0.000455 -0.008361 1.69095 5.36161 4.67314 0.010052 0.000218 -0.006265 5.38631 3.96683 5.19685 0.005574 -0.002547 -0.002284 3.30972 3.28333 6.25507 0.008770 -0.004936 0.004100 5.19988 4.02850 7.61360 0.011690 -0.001522 -0.000857 5.56023 7.72471 4.41102 0.008276 -0.003355 0.010304 11.49052 6.61299 4.16261 -0.004391 0.000400 0.001466 11.71672 4.18510 4.28337 -0.012433 -0.002094 0.002728 13.93804 6.56831 5.62304 0.001421 -0.008840 0.008919 14.04789 5.42205 7.76526 -0.014626 0.007733 0.020859 13.09849 7.64106 7.63203 -0.011659 0.006460 -0.004678 9.47109 5.75790 8.11962 -0.013077 -0.006047 -0.004835 11.58484 5.12528 9.11396 -0.014616 -0.000601 0.002442 10.38378 3.54209 7.71374 -0.003515 -0.002758 -0.001238 9.02595 4.24089 4.56379 -0.003373 0.015836 -0.005734 8.71059 5.80709 5.09889 -0.004142 0.003275 0.001294 ----------------------------------------------------------------------------------- total drift: -0.002104 -0.000486 0.014860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5023949260 eV energy without entropy= -134.5177855891 energy(sigma->0) = -134.50752515 d Force =-0.9443921E-03[-0.995E-03,-0.894E-03] d Energy =-0.9367384E-03-0.765E-05 d Force = 0.6149971E-01[ 0.631E-01, 0.599E-01] d Ewald = 0.6149956E-01 0.149E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.507E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.2479 eigenvalue spectrum of G is 28.9356 13.6735 6.0757 6.0757 6.9527 3.5494 2.7095 2.7095 1.1030 0.6426 1.3744 1.3744 1.7078 0.6079 1.2258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1070992E-02 (-0.1291178E-01) number of electron 64.0000016 magnetization augmentation part 0.4922478 magnetization free energy = -0.134501330452E+03 energy without entropy= -0.134516753516E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 2) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1398861E-03 (-0.2114772E-03) number of electron 64.0000016 magnetization augmentation part 0.4919831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 1.1042 free energy = -0.134501470338E+03 energy without entropy= -0.134516955442E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3067773E-04 (-0.4637915E-05) number of electron 64.0000016 magnetization augmentation part 0.4919456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7101 1.0257 2.3945 free energy = -0.134501439660E+03 energy without entropy= -0.134516892133E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 75( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.5858479E-05 (-0.6425411E-05) number of electron 64.0000016 magnetization augmentation part 0.4919456 magnetization free energy = -0.134501433802E+03 energy without entropy= -0.134516821200E+03 -------------------------------------------------------------------------------------------------------- average 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-0.006 -12.833 -0.021 -0.000 -0.000 -0.001 -0.014 -9.855 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.526 -3.445 -0.021 0.009 0.009 0.005 -0.005 -0.003 -3.445 1.655 0.030 -0.004 -0.005 -0.004 0.003 0.002 -0.021 0.030 2.362 0.013 0.024 -0.433 -0.008 -0.006 0.009 -0.004 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.009 -0.005 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.005 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2145.61347 -224.95135 -237.86816 230.13928 -63.75902 12.24900 Hartree 2490.68808 485.11371 447.27781 131.79289 -50.39841 3.74408 E(xc) -230.20253 -230.93299 -230.84198 0.21234 -0.00905 0.11699 Local -5276.32696 -914.90872 -862.52868 -357.99182 115.47809 -10.74175 n-local 108.55059 106.85548 104.65169 1.33366 0.63719 0.25781 augment -20.32351 -20.08225 -20.94672 0.05964 0.18480 -0.27067 Kinetic 773.98802 790.11577 791.57277 -5.34647 -2.16472 -5.44682 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5435361 -3.3210552 -3.2139724 0.1995198 -0.0311170 -0.0913576 in kB -1.8866647 -2.4633886 -2.3839601 0.1479936 -0.0230810 -0.0677644 external PRESSURE = -2.2446711 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 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0.639E-13 0.116E-12 -.307E+02 0.429E+01 -.151E+02 -.657E-03 -.205E-01 0.600E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79150 5.86134 6.26370 0.044345 -0.007428 -0.007895 11.68118 5.60924 6.56455 -0.027148 0.002523 0.006854 9.41786 5.08600 4.96506 -0.030926 0.026255 0.006055 4.81743 7.24201 6.51674 -0.010449 -0.006619 -0.000394 2.06651 5.98760 5.97778 -0.004515 -0.000710 0.002371 4.45489 4.23704 6.33541 0.001172 0.005771 0.002900 11.10823 5.38759 4.92820 -0.003577 -0.002206 0.000851 13.22619 6.33210 6.91700 -0.005195 0.005917 0.006445 10.72960 4.98452 7.89402 -0.015331 -0.002987 0.002349 5.90976 7.48461 5.28597 0.045307 0.003977 -0.027775 3.92804 8.42690 6.69204 0.010229 -0.003626 -0.000680 5.69624 7.00884 7.69371 0.014742 -0.002483 -0.003172 1.69561 7.43256 5.95589 0.010370 -0.000985 -0.003654 1.32081 5.28851 7.06261 0.004525 -0.000608 -0.007958 1.68802 5.36143 4.67425 0.010709 -0.000008 -0.006974 5.38452 3.96780 5.19718 0.005878 -0.003616 -0.001703 3.30722 3.28415 6.25440 0.008695 -0.005074 0.003389 5.19643 4.02853 7.61414 0.012054 -0.001230 -0.002079 5.55985 7.72438 4.41240 0.011376 -0.004603 0.013836 11.49122 6.61325 4.16259 -0.005158 0.000983 0.000673 11.71942 4.18555 4.28263 -0.012995 -0.002563 0.002876 13.93711 6.57077 5.62045 0.001563 -0.009225 0.010164 14.05118 5.41985 7.75989 -0.014404 0.007599 0.022739 13.10162 7.63925 7.63332 -0.012949 0.004915 -0.004712 9.47418 5.75963 8.12045 -0.013216 -0.006851 -0.004423 11.58793 5.12489 9.11370 -0.014855 -0.000074 0.001437 10.38465 3.54285 7.71439 -0.003703 -0.002857 -0.001690 9.02742 4.23866 4.56592 -0.006467 0.008020 -0.009870 8.71189 5.80578 5.09866 -0.000075 -0.002208 0.000040 ----------------------------------------------------------------------------------- total drift: 0.001682 -0.000396 0.009495 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5014338017 eV energy without entropy= -134.5168211996 energy(sigma->0) = -134.50656293 d Force =-0.9996132E-03[-0.102E-02,-0.980E-03] d Energy =-0.9611244E-03-0.385E-04 d Force = 0.5534494E-01[ 0.560E-01, 0.547E-01] d Ewald = 0.5534480E-01 0.144E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.553E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.3269 eigenvalue spectrum of G is 31.9458 14.2434 4.3883 4.8644 4.8644 5.0007 2.0876 1.4941 1.4941 2.3324 2.3324 2.5947 1.0508 0.6048 0.6048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5176502E-03 (-0.6302041E-02) number of electron 64.0000015 magnetization augmentation part 0.4918708 magnetization free energy = -0.134501957310E+03 energy without entropy= -0.134517380563E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 2) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.6706196E-04 (-0.1004730E-03) number of electron 64.0000015 magnetization augmentation part 0.4920903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 1.0658 free energy = -0.134502024372E+03 energy without entropy= -0.134517438568E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 3) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) : 0.1233539E-04 (-0.2386801E-05) number of electron 64.0000015 magnetization augmentation part 0.4920768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6780 1.0193 2.3366 free energy = -0.134502012037E+03 energy without entropy= -0.134517445820E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 76( 4) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) : 0.3438772E-06 (-0.3031297E-05) number of electron 64.0000015 magnetization augmentation part 0.4920768 magnetization free energy = -0.134502011693E+03 energy without entropy= -0.134517476008E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3310 2 -71.9463 3 -72.2279 4 -93.2255 5 -92.8974 6 -93.0058 7 -92.7693 8 -92.6896 9 -92.6284 10 -80.0739 11 -40.0957 12 -40.0471 13 -40.1488 14 -40.0007 15 -40.0152 16 -40.1270 17 -40.2601 18 -40.1532 19 -44.4166 20 -39.6854 21 -39.7091 22 -39.9858 23 -39.8295 24 -39.8210 25 -39.7404 26 -39.8026 27 -39.7875 28 -42.9376 29 -42.8436 E-fermi : -5.0892 XC(G=0): -1.8769 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4443 2.00000 2 -20.4006 2.00000 3 -20.0997 2.00000 4 -19.6251 2.00000 5 -13.4901 2.00000 6 -12.9862 2.00000 7 -12.7993 2.00000 8 -12.6895 2.00000 9 -12.1411 2.00000 10 -11.4141 2.00000 11 -11.2438 2.00000 12 -10.7039 2.00000 13 -9.4031 2.00000 14 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5.46929 5.46929 Ewald 2145.10305 -224.72950 -237.47457 230.00710 -63.92980 12.47862 Hartree 2490.36283 485.35051 447.44624 131.66176 -50.57757 3.82502 E(xc) -230.20470 -230.93433 -230.84130 0.21182 -0.00904 0.11741 Local -5275.52620 -915.38802 -863.03804 -357.73856 115.84512 -11.01226 n-local 108.55705 106.85909 104.64792 1.34337 0.64208 0.26116 augment -20.32321 -20.08196 -20.94767 0.05928 0.18416 -0.27200 Kinetic 774.00213 790.12955 791.51641 -5.33647 -2.18725 -5.48326 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5597651 -3.3253624 -3.2217228 0.2082996 -0.0322864 -0.0853028 in kB -1.8987026 -2.4665835 -2.3897089 0.1545060 -0.0239484 -0.0632732 external PRESSURE = -2.2516650 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice 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-.497E-03 0.472E-03 ----------------------------------------------------------------------------------------------- 0.307E+02 -.432E+01 0.152E+02 0.995E-13 -.426E-13 -.657E-13 -.307E+02 0.431E+01 -.152E+02 -.539E-02 0.786E-02 0.564E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79275 5.86084 6.26434 0.030128 -0.011767 -0.010942 11.68046 5.60936 6.56479 -0.027637 -0.001855 0.007312 9.41677 5.08625 4.96655 -0.017810 0.024217 -0.002429 4.81822 7.24157 6.51633 -0.005397 0.005880 0.000455 2.06783 5.98724 5.97772 0.000283 0.002465 -0.003296 4.45645 4.23659 6.33560 -0.000771 0.005736 0.004006 11.10739 5.38772 4.92853 -0.008772 -0.006992 0.004206 13.22495 6.33247 6.91786 0.004263 0.006394 0.003633 10.72819 4.98442 7.89401 -0.017854 -0.010089 -0.003132 5.90939 7.48496 5.28472 0.047015 -0.001309 -0.013424 3.92899 8.42667 6.69225 0.010195 -0.006376 0.000151 5.69836 7.00886 7.69251 0.013260 -0.002507 -0.004000 1.69745 7.43236 5.95575 0.009545 -0.001185 -0.003246 1.32127 5.28828 7.06198 0.003815 -0.001545 -0.006609 1.68998 5.36149 4.67358 0.010910 0.000541 -0.004094 5.38564 3.96750 5.19702 0.005424 -0.003072 -0.002406 3.30897 3.28334 6.25493 0.009001 -0.003415 0.003973 5.19891 4.02819 7.61388 0.010107 -0.000937 -0.002744 5.55940 7.72471 4.41135 0.006970 -0.002382 0.007287 11.49068 6.61291 4.16268 -0.003717 0.003857 -0.001036 11.71776 4.18520 4.28296 -0.012432 -0.001716 0.003309 13.93786 6.56934 5.62159 -0.001908 -0.010205 0.014971 14.04908 5.42154 7.76315 -0.014115 0.007222 0.021683 13.09967 7.64054 7.63206 -0.012587 0.007659 -0.003578 9.47230 5.75872 8.11968 -0.013692 -0.005206 -0.003677 11.58591 5.12516 9.11381 -0.013050 0.000559 0.004287 10.38412 3.54240 7.71402 -0.002771 0.000457 -0.000660 9.02645 4.24032 4.56433 -0.006786 0.006455 -0.010340 8.71129 5.80667 5.09905 -0.001617 -0.000886 0.000341 ----------------------------------------------------------------------------------- total drift: 0.000949 -0.002849 0.006635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5020116930 eV energy without entropy= -134.5174760079 energy(sigma->0) = -134.50716646 d Force = 0.5778140E-03[ 0.538E-03, 0.617E-03] d Energy = 0.5778914E-03-0.774E-07 d Force =-0.1050108E+00[-0.104E+00,-0.106E+00] d Ewald =-0.1050107E+00-0.540E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.443E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.0212 eigenvalue spectrum of G is 27.3597 13.4416 6.6109 6.6109 5.1048 2.1710 3.2156 3.2156 2.0938 2.0938 0.1228 0.7120 0.7120 1.0557 0.7973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6068469E-04 (-0.1975129E-01) number of electron 64.0000017 magnetization augmentation part 0.4920745 magnetization free energy = -0.134502072722E+03 energy without entropy= -0.134517456500E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 2) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.2483018E-03 (-0.3275228E-03) number of electron 64.0000017 magnetization augmentation part 0.4920372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8363 0.8363 free energy = -0.134502321023E+03 energy without entropy= -0.134517684465E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2671045E-04 (-0.6691090E-05) number of electron 64.0000017 magnetization augmentation part 0.4921127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4950 1.0283 1.9618 free energy = -0.134502294313E+03 energy without entropy= -0.134517659034E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 77( 4) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) : 0.3092629E-05 (-0.7888377E-05) number of electron 64.0000017 magnetization augmentation part 0.4921127 magnetization free energy = -0.134502291220E+03 energy without entropy= -0.134517686458E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3325 2 -71.9470 3 -72.2288 4 -93.2261 5 -92.8972 6 -93.0066 7 -92.7681 8 -92.6899 9 -92.6297 10 -80.0701 11 -40.0976 12 -40.0478 13 -40.1475 14 -39.9988 15 -40.0159 16 -40.1276 17 -40.2617 18 -40.1529 19 -44.4144 20 -39.6822 21 -39.7081 22 -39.9863 23 -39.8296 24 -39.8202 25 -39.7423 26 -39.8020 27 -39.7914 28 -42.9357 29 -42.8438 E-fermi : -5.0876 XC(G=0): -1.8737 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4414 2.00000 2 -20.3985 2.00000 3 -20.1017 2.00000 4 -19.6241 2.00000 5 -13.4889 2.00000 6 -12.9861 2.00000 7 -12.7998 2.00000 8 -12.6892 2.00000 9 -12.1407 2.00000 10 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2144.95431 -224.77078 -237.64234 229.94315 -63.62910 12.62143 Hartree 2489.93615 485.25662 447.57788 131.53405 -50.40227 3.97244 E(xc) -230.20234 -230.93206 -230.84025 0.21274 -0.00885 0.11627 Local -5274.89621 -915.26064 -863.05806 -357.49737 115.39288 -11.36694 n-local 108.56834 106.85768 104.63436 1.33615 0.65182 0.26674 augment -20.32576 -20.08175 -20.94684 0.05765 0.18125 -0.27005 Kinetic 773.92283 790.12159 791.55793 -5.38506 -2.21488 -5.42451 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5733898 -3.3400571 -3.2480208 0.2013150 -0.0291411 -0.0846201 in kB -1.9088087 -2.4774832 -2.4092154 0.1493252 -0.0216154 -0.0627669 external PRESSURE = -2.2651691 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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5.80672 5.09877 0.004517 -0.003351 -0.001387 ----------------------------------------------------------------------------------- total drift: -0.008051 -0.013609 0.018658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5022912203 eV energy without entropy= -134.5176864581 energy(sigma->0) = -134.50742297 d Force = 0.2469287E-03[ 0.148E-03, 0.346E-03] d Energy = 0.2795273E-03-0.326E-04 d Force = 0.3577855E+00[ 0.362E+00, 0.354E+00] d Ewald = 0.3577860E+00-0.421E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.479E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.7245 eigenvalue spectrum of G is 27.2189 11.1843 7.9326 5.2796 5.2796 1.8251 1.0118 2.6109 1.5894 1.5894 1.7331 1.1806 1.1806 0.5773 0.6746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2868463E-03 (-0.2442089E-02) number of electron 64.0000016 magnetization augmentation part 0.4918424 magnetization free energy = -0.134502581159E+03 energy without entropy= -0.134517975812E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3017435E-04 (-0.4317113E-04) number of electron 64.0000016 magnetization augmentation part 0.4920255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9331 0.9331 free energy = -0.134502611334E+03 energy without entropy= -0.134517974324E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 78( 3) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) : 0.4127722E-05 (-0.1103687E-05) number of electron 64.0000016 magnetization augmentation part 0.4920255 magnetization free energy = -0.134502607206E+03 energy without entropy= -0.134517976065E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3314 2 -71.9454 3 -72.2297 4 -93.2263 5 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0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.350E+02 0.216E+02 -.150E+02 -.348E+02 -.201E+02 0.151E+02 -.904E-01 -.144E+01 -.100E+00 -.162E-01 0.107E-01 -.732E-02 -.317E+02 -.107E+02 -.258E+02 0.307E+02 0.116E+02 0.245E+02 0.104E+01 -.886E+00 0.127E+01 0.105E-01 0.159E-03 -.254E-02 0.598E+02 0.357E+02 0.605E+02 -.530E+02 -.363E+02 -.539E+02 -.689E+01 0.637E+00 -.654E+01 0.113E-01 0.637E-02 -.260E-01 0.108E+02 -.918E+02 -.996E+02 -.114E+02 0.929E+02 0.102E+03 0.550E+00 -.109E+01 -.217E+01 -.356E-02 0.191E-02 0.124E-02 0.991E+02 -.649E+01 0.233E+02 -.101E+03 0.676E+01 -.234E+02 0.237E+01 -.284E+00 0.726E-01 -.161E-02 0.110E-02 0.185E-03 -.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.516E+00 0.204E+01 -.204E+00 -.386E-02 0.332E-03 -.342E-03 -.545E+02 0.219E+01 0.120E+03 0.544E+02 -.257E+01 -.122E+03 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----------------------------------------------------------------------------------- 3.79417 5.86083 6.26257 0.040582 -0.004836 -0.006623 11.67872 5.60993 6.56505 -0.029632 0.000528 0.012112 9.41600 5.08788 4.96323 -0.037890 0.027258 0.007002 4.81935 7.24192 6.51624 -0.006379 -0.005256 0.002068 2.06925 5.98721 5.97646 -0.006402 -0.002762 0.000926 4.45742 4.23664 6.33519 -0.000492 0.004539 0.001381 11.10657 5.38824 4.92852 -0.003885 -0.003959 -0.000179 13.22366 6.33243 6.91892 -0.000561 0.002777 0.009060 10.72650 4.98416 7.89424 -0.002880 -0.003319 -0.004033 5.91138 7.48584 5.28574 0.043336 0.003116 -0.031822 3.93008 8.42664 6.69241 0.007701 -0.003877 0.000200 5.69919 7.00831 7.69253 0.011732 -0.002101 -0.003350 1.69888 7.43210 5.95493 0.008568 0.002319 -0.003686 1.32299 5.28778 7.06095 0.004505 0.000496 -0.009276 1.69117 5.36155 4.67240 0.010740 0.000395 -0.004868 5.38667 3.96558 5.19701 0.004768 -0.001831 -0.001971 3.30944 3.28385 6.25531 0.010196 -0.003831 0.003916 5.19963 4.02912 7.61361 0.011694 -0.001374 -0.001028 5.56148 7.72412 4.41174 0.011665 -0.004390 0.015613 11.49067 6.61309 4.16204 -0.003574 0.000807 0.003091 11.71705 4.18534 4.28396 -0.012449 -0.003158 0.002017 13.93821 6.56783 5.62367 -0.000690 -0.009712 0.010322 14.04597 5.42145 7.76615 -0.014228 0.008488 0.019973 13.09844 7.64100 7.63221 -0.012996 0.008119 -0.004301 9.47023 5.75748 8.12074 -0.015287 -0.004629 -0.005749 11.58483 5.12530 9.11381 -0.016983 -0.000428 0.002316 10.38375 3.54214 7.71386 -0.005382 -0.003745 -0.001722 9.02503 4.24058 4.56446 -0.003939 0.008665 -0.008806 8.70976 5.80727 5.09910 0.008162 -0.008300 -0.002585 ----------------------------------------------------------------------------------- total drift: 0.002634 -0.002211 0.011305 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5026072058 eV energy without entropy= -134.5179760649 energy(sigma->0) = -134.50773016 d Force = 0.3251320E-03[ 0.309E-03, 0.341E-03] d Energy = 0.3159855E-03 0.915E-05 d Force =-0.1228440E+00[-0.123E+00,-0.123E+00] d Ewald =-0.1228441E+00 0.849E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.564E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.6159 eigenvalue spectrum of G is 19.6316 13.1434 11.3990 6.1946 6.1946 1.4454 0.9635 2.6070 1.4964 1.4964 1.8035 0.9452 0.9452 0.4860 0.4860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 1) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) :-0.1188674E-03 (-0.1392191E-02) number of electron 64.0000016 magnetization augmentation part 0.4920320 magnetization free energy = -0.134502730201E+03 energy without entropy= -0.134518124159E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2359558E-04 (-0.3072751E-04) number of electron 64.0000016 magnetization augmentation part 0.4920782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 1.0464 free energy = -0.134502753797E+03 energy without entropy= -0.134518162046E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 79( 3) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) : 0.2545389E-05 (-0.3969936E-06) number of electron 64.0000016 magnetization augmentation part 0.4920782 magnetization free energy = -0.134502751251E+03 energy without entropy= -0.134518166867E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3321 2 -71.9463 3 -72.2282 4 -93.2265 5 -92.8973 6 -93.0057 7 -92.7684 8 -92.6900 9 -92.6298 10 -80.0759 11 -40.0983 12 -40.0481 13 -40.1495 14 -39.9967 15 -40.0174 16 -40.1269 17 -40.2601 18 -40.1533 19 -44.4176 20 -39.6830 21 -39.7082 22 -39.9866 23 -39.8286 24 -39.8219 25 -39.7432 26 -39.8010 27 -39.7914 28 -42.9376 29 -42.8448 E-fermi : -5.0879 XC(G=0): -1.8741 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 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------------------------ 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 2144.30690 -224.39516 -237.25372 229.81169 -63.86173 12.82006 Hartree 2489.56866 485.57398 447.75223 131.46128 -50.60089 4.06618 E(xc) -230.20387 -230.93366 -230.84037 0.21303 -0.00875 0.11762 Local -5273.90432 -915.95964 -863.58259 -357.30714 115.83943 -11.61826 n-local 108.54363 106.86080 104.63099 1.32829 0.65443 0.26268 augment -20.32398 -20.08138 -20.94666 0.05842 0.18118 -0.27141 Kinetic 773.96786 790.13958 791.54196 -5.37384 -2.22157 -5.46887 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5758340 -3.3261946 -3.2288745 0.1917365 -0.0179081 -0.0919943 in kB -1.9106217 -2.4672007 -2.3950137 0.1422203 -0.0132833 -0.0682366 external PRESSURE = -2.2576120 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.216E+02 -.151E+02 -.348E+02 -.202E+02 0.152E+02 -.920E-01 -.144E+01 -.114E+00 -.202E-02 0.372E-02 -.391E-02 -.317E+02 -.107E+02 -.257E+02 0.307E+02 0.115E+02 0.245E+02 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-0.000518 0.001589 10.38360 3.54195 7.71374 -0.005257 -0.004421 -0.002144 9.02476 4.24101 4.56423 -0.005351 0.005224 -0.010286 8.70996 5.80744 5.09920 0.000227 -0.000485 -0.000847 ----------------------------------------------------------------------------------- total drift: 0.001467 -0.002492 0.009873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5027512512 eV energy without entropy= -134.5181668674 energy(sigma->0) = -134.50788979 d Force = 0.1513067E-03[ 0.145E-03, 0.158E-03] d Energy = 0.1440453E-03 0.726E-05 d Force = 0.6023303E-02[ 0.623E-02, 0.582E-02] d Ewald = 0.6023324E-02-0.210E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.539E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.9464 eigenvalue spectrum of G is 22.8160 9.1718 6.3593 6.3593 3.6384 1.8278 2.6250 1.7562 1.7562 0.9712 0.9712 0.5153 0.1965 0.1965 0.0362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.4970928E-03 (-0.1645639E-01) number of electron 64.0000020 magnetization augmentation part 0.4923323 magnetization free energy = -0.134502256704E+03 energy without entropy= -0.134517615823E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.2088879E-03 (-0.2786183E-03) number of electron 64.0000020 magnetization augmentation part 0.4922606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8772 0.8772 free energy = -0.134502465592E+03 energy without entropy= -0.134517826454E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2638972E-04 (-0.5357315E-05) number of electron 64.0000020 magnetization augmentation part 0.4922403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5917 0.9923 2.1911 free energy = -0.134502439202E+03 energy without entropy= -0.134517781680E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 80( 4) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.3152206E-05 (-0.7332859E-05) number of electron 64.0000020 magnetization augmentation part 0.4922403 magnetization free energy = -0.134502436050E+03 energy without entropy= -0.134517751869E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3321 2 -71.9457 3 -72.2299 4 -93.2262 5 -92.8971 6 -93.0063 7 -92.7678 8 -92.6898 9 -92.6311 10 -80.0736 11 -40.0984 12 -40.0479 13 -40.1490 14 -39.9987 15 -40.0157 16 -40.1283 17 -40.2599 18 -40.1542 19 -44.4175 20 -39.6807 21 -39.7076 22 -39.9874 23 -39.8273 24 -39.8212 25 -39.7446 26 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-------------------------------------------------------------------------------------------------------- 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 13.787 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.875 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.528 -3.447 -0.022 0.013 0.007 0.005 -0.006 -0.003 -3.447 1.656 0.030 -0.007 -0.003 -0.004 0.004 0.002 -0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.013 -0.007 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.007 -0.003 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0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5625023 -3.3378295 -3.2301365 0.1945810 -0.0237464 -0.0934510 in kB -1.9007329 -2.4758309 -2.3959497 0.1443302 -0.0176139 -0.0693171 external PRESSURE = -2.2575045 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 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-0.002530 0.010391 9.41634 5.08852 4.95920 -0.031350 0.026589 0.019410 4.81911 7.24238 6.51682 -0.009956 -0.008106 0.004752 2.06954 5.98688 5.97566 -0.014105 0.001810 -0.000602 4.45677 4.23687 6.33494 0.002453 0.003780 0.001971 11.10693 5.38832 4.92794 -0.006185 -0.001226 -0.003455 13.22332 6.33236 6.91862 0.003212 0.002810 0.010882 10.72689 4.98451 7.89449 -0.006128 -0.000215 -0.003399 5.91189 7.48739 5.28754 0.044329 -0.001998 -0.039641 3.92942 8.42676 6.69315 0.007280 -0.003624 0.000728 5.69832 7.00801 7.69338 0.010705 -0.001777 -0.001763 1.69870 7.43174 5.95428 0.007896 0.001307 -0.003422 1.32490 5.28701 7.06101 0.001839 0.001491 -0.010536 1.69053 5.36139 4.67173 0.011207 0.000321 -0.003685 5.38645 3.96462 5.19739 0.004725 -0.001973 -0.002420 3.30841 3.28467 6.25554 0.008723 -0.004499 0.002682 5.19831 4.02971 7.61392 0.011298 -0.000236 -0.002044 5.56181 7.72352 4.41305 0.011672 -0.002383 0.009863 11.49109 6.61310 4.16144 -0.002823 0.001336 0.003687 11.71873 4.18569 4.28421 -0.013268 -0.003333 0.001905 13.93808 6.56808 5.62346 -0.001220 -0.010443 0.010961 14.04420 5.41980 7.76558 -0.010950 0.010038 0.018490 13.09954 7.64070 7.63262 -0.013365 0.007776 -0.004544 9.47050 5.75774 8.12231 -0.012285 -0.006295 -0.007581 11.58600 5.12525 9.11341 -0.015917 0.000463 0.003618 10.38415 3.54251 7.71436 -0.005879 -0.004742 -0.003632 9.02440 4.23921 4.56610 -0.003514 0.005571 -0.010820 8.70990 5.80669 5.09942 0.004826 -0.004487 -0.003153 ----------------------------------------------------------------------------------- total drift: -0.001694 -0.011167 0.017713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5024360497 eV energy without entropy= -134.5177518685 energy(sigma->0) = -134.50754132 d Force =-0.3570416E-03[-0.413E-03,-0.301E-03] d Energy =-0.3152014E-03-0.418E-04 d Force = 0.2210788E+00[ 0.225E+00, 0.217E+00] d Ewald = 0.2210785E+00 0.258E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.606E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.3240 eigenvalue spectrum of G is 26.2374 7.4386 7.4386 6.2694 6.2694 2.7522 1.7961 1.7917 1.7917 1.0278 1.0278 0.0431 0.2623 0.2623 0.4522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6386396E-03 (-0.1790721E-01) number of electron 64.0000021 magnetization augmentation part 0.4920188 magnetization free energy = -0.134503077842E+03 energy without entropy= -0.134518314843E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 2) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.2726195E-03 (-0.3565571E-03) number of electron 64.0000021 magnetization augmentation part 0.4923786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9239 0.9239 free energy = -0.134503350461E+03 energy without entropy= -0.134518547749E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 3) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.2959017E-04 (-0.6952815E-05) number of electron 64.0000021 magnetization augmentation part 0.4924076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6283 1.0167 2.2399 free energy = -0.134503320871E+03 energy without entropy= -0.134518540880E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 4) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.6926854E-05 (-0.1128954E-04) number of electron 64.0000021 magnetization augmentation part 0.4921316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 2.2423 0.9659 0.8313 free energy = -0.134503313944E+03 energy without entropy= -0.134518600077E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 81( 5) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2527486E-06 (-0.2444742E-05) number of electron 64.0000021 magnetization augmentation part 0.4921316 magnetization free energy = -0.134503314197E+03 energy without entropy= -0.134518591214E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3339 2 -71.9463 3 -72.2283 4 -93.2271 5 -92.8976 6 -93.0069 7 -92.7668 8 -92.6902 9 -92.6327 10 -80.0746 11 -40.0989 12 -40.0481 13 -40.1501 14 -39.9976 15 -40.0155 16 -40.1285 17 -40.2601 18 -40.1543 19 -44.4185 20 -39.6774 21 -39.7063 22 -39.9861 23 -39.8276 24 -39.8209 25 -39.7471 26 -39.8039 27 -39.7952 28 -42.9400 29 -42.8442 E-fermi : -5.0855 XC(G=0): -1.8669 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4481 2.00000 2 -20.3977 2.00000 3 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component: 1 13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.835 -0.021 -0.000 0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.529 -3.447 -0.022 0.014 0.004 0.005 -0.006 -0.002 -3.447 1.656 0.030 -0.008 -0.001 -0.004 0.004 0.001 -0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.014 -0.008 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.004 -0.001 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.006 0.004 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.001 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2143.63009 -224.08252 -237.17538 229.90804 -63.31432 13.11694 Hartree 2488.72022 485.76789 448.03093 131.33079 -50.28956 4.33138 E(xc) -230.20490 -230.93305 -230.84210 0.21487 -0.00786 0.11653 Local -5272.32837 -916.48166 -863.98200 -357.18397 115.04465 -12.24938 n-local 108.53922 106.84806 104.63113 1.32241 0.65589 0.26293 augment -20.32622 -20.08024 -20.94700 0.05528 0.17632 -0.26938 Kinetic 773.90367 790.13881 791.57612 -5.46337 -2.28415 -5.39910 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5969955 -3.3534257 -3.2390065 0.1840611 -0.0190201 -0.0900779 in kB -1.9263182 -2.4873993 -2.4025291 0.1365271 -0.0141081 -0.0668152 external PRESSURE = -2.2720822 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.215E+02 -.145E+02 -.348E+02 -.201E+02 0.145E+02 -.115E+00 -.145E+01 -.196E-01 0.887E-02 -.104E-02 -.490E-02 -.315E+02 -.109E+02 -.258E+02 0.305E+02 0.118E+02 0.245E+02 0.106E+01 -.930E+00 0.128E+01 -.802E-02 0.234E-02 0.319E-02 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0.332E+02 0.703E+02 0.388E+02 -.360E+02 -.764E+02 -.416E+02 0.281E+01 0.612E+01 0.277E+01 -.178E-03 0.914E-03 0.711E-03 0.507E+02 -.477E+02 0.753E+00 -.558E+02 0.528E+02 0.300E+00 0.505E+01 -.511E+01 -.106E+01 0.451E-03 -.899E-03 0.164E-03 ----------------------------------------------------------------------------------------------- 0.309E+02 -.391E+01 0.147E+02 -.284E-13 0.142E-13 0.355E-14 -.309E+02 0.390E+01 -.147E+02 0.135E-01 0.633E-02 0.643E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79663 5.86122 6.25922 0.046394 -0.002424 -0.000249 11.67565 5.61157 6.56517 -0.030688 -0.002173 0.016874 9.41482 5.09000 4.95728 -0.027215 0.022772 0.015149 4.82110 7.24236 6.51646 -0.011126 -0.009295 0.008621 2.07197 5.98684 5.97430 -0.019065 -0.001414 0.005188 4.45855 4.23672 6.33468 0.006896 -0.001102 0.004858 11.10551 5.38863 4.92815 -0.010154 -0.000237 -0.007927 13.22105 6.33272 6.92036 0.000510 0.002034 0.005162 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-0.004138 9.02233 4.24049 4.56526 -0.002944 0.004001 -0.011455 8.70860 5.80775 5.09982 0.001272 -0.000441 -0.003703 ----------------------------------------------------------------------------------- total drift: -0.013792 -0.006516 0.019095 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5033141968 eV energy without entropy= -134.5185912135 energy(sigma->0) = -134.50840654 d Force = 0.8466589E-03[ 0.842E-03, 0.851E-03] d Energy = 0.8781470E-03-0.315E-04 d Force = 0.6474604E-01[ 0.648E-01, 0.647E-01] d Ewald = 0.6474560E-01 0.437E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.591E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.3885 eigenvalue spectrum of G is 27.6800 9.0607 9.0607 4.7724 4.7724 1.8552 1.8552 1.5592 1.5592 0.9403 0.9403 0.7441 0.3627 0.3326 0.3326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1554929E-02 (-0.2407361E-01) number of electron 64.0000022 magnetization augmentation part 0.4924892 magnetization free energy = -0.134501759015E+03 energy without entropy= -0.134517020534E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 2) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.3563543E-03 (-0.4744850E-03) number of electron 64.0000022 magnetization augmentation part 0.4922060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 0.9710 free energy = -0.134502115369E+03 energy without entropy= -0.134517434850E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 3) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) : 0.4672294E-04 (-0.8996729E-05) number of electron 64.0000022 magnetization augmentation part 0.4921346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6775 1.0286 2.3264 free energy = -0.134502068646E+03 energy without entropy= -0.134517357695E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1424175E-04 (-0.1527142E-04) number of electron 64.0000022 magnetization augmentation part 0.4923667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.2727 1.0221 0.7986 free energy = -0.134502054404E+03 energy without entropy= -0.134517263355E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 82( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1246191E-05 (-0.3231012E-05) number of electron 64.0000022 magnetization augmentation part 0.4923667 magnetization free energy = -0.134502055651E+03 energy without entropy= -0.134517275020E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3328 2 -71.9447 3 -72.2314 4 -93.2276 5 -92.8972 6 -93.0072 7 -92.7674 8 -92.6899 9 -92.6324 10 -80.0790 11 -40.1010 12 -40.0475 13 -40.1499 14 -39.9975 15 -40.0150 16 -40.1294 17 -40.2593 18 -40.1560 19 -44.4157 20 -39.6776 21 -39.7066 22 -39.9853 23 -39.8275 24 -39.8226 25 -39.7467 26 -39.8045 27 -39.7948 28 -42.9397 29 -42.8476 E-fermi : -5.0849 XC(G=0): -1.8714 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4483 2.00000 2 -20.3988 2.00000 3 -20.1034 2.00000 4 -19.6242 2.00000 5 -13.4906 2.00000 6 -12.9867 2.00000 7 -12.8007 2.00000 8 -12.6899 2.00000 9 -12.1423 2.00000 10 -11.4183 2.00000 11 -11.2497 2.00000 12 -10.7063 2.00000 13 -9.4090 2.00000 14 -9.2724 2.00000 15 -9.0535 2.00000 16 -8.8908 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-0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.953 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.951 total augmentation occupancy for first ion, spin component: 1 7.529 -3.448 -0.022 0.012 0.009 0.005 -0.005 -0.003 -3.448 1.656 0.030 -0.006 -0.005 -0.004 0.003 0.002 -0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.009 -0.005 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.17111 -224.26483 -237.70229 230.38150 -63.34356 12.74709 Hartree 2489.11234 485.51671 447.80349 131.74826 -50.19837 4.12837 E(xc) -230.20333 -230.93300 -230.84317 0.21506 -0.00822 0.11568 Local -5273.21837 -915.98970 -863.28888 -358.06965 114.94074 -11.71394 n-local 108.54546 106.85517 104.61635 1.32311 0.63942 0.26256 augment -20.32307 -20.07832 -20.94186 0.05553 0.17851 -0.26891 Kinetic 773.92712 790.12518 791.66059 -5.46983 -2.22907 -5.36018 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5194451 -3.2995094 -3.2264919 0.1839885 -0.0205491 -0.0893474 in kB -1.8687953 -2.4474070 -2.3932464 0.1364733 -0.0152423 -0.0662733 external PRESSURE = -2.2364829 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 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----------------------------------------------------------------------------------------------- 0.309E+02 -.387E+01 0.146E+02 -.711E-13 0.711E-14 -.611E-13 -.309E+02 0.388E+01 -.146E+02 -.170E-01 -.135E-01 0.609E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79371 5.86155 6.25982 0.054127 0.000706 -0.002326 11.67819 5.61112 6.56462 -0.034672 -0.000437 0.012663 9.41710 5.08898 4.95639 -0.029052 0.019397 0.012128 4.81789 7.24282 6.51729 0.000234 -0.016277 0.006970 2.06912 5.98679 5.97515 -0.022389 -0.002593 -0.001479 4.45609 4.23729 6.33502 0.001698 -0.002523 -0.000713 11.10755 5.38832 4.92756 -0.001619 0.002300 -0.008097 13.22380 6.33212 6.91844 0.004594 0.002548 0.003744 10.72768 4.98473 7.89463 -0.005710 0.000126 -0.002732 5.91139 7.48834 5.28854 0.044610 0.003842 -0.034872 3.92824 8.42693 6.69395 0.004828 -0.001662 0.000773 5.69707 7.00786 7.69403 0.007499 -0.001179 -0.003851 1.69794 7.43143 5.95363 0.007202 0.003138 -0.002811 1.32526 5.28655 7.06098 0.001338 0.002821 -0.012314 1.68964 5.36113 4.67122 0.012199 0.001037 -0.000770 5.38602 3.96445 5.19775 0.004148 -0.001849 -0.001174 3.30749 3.28511 6.25561 0.010649 -0.003411 0.002865 5.19705 4.03031 7.61425 0.012063 -0.000168 -0.000708 5.56094 7.72356 4.41389 0.015781 -0.003670 0.014614 11.49177 6.61341 4.16128 -0.003890 -0.001117 0.005444 11.72046 4.18599 4.28425 -0.015360 -0.003913 0.002343 13.93821 6.56870 5.62285 -0.003833 -0.012093 0.016067 14.04436 5.41850 7.76439 -0.009585 0.009711 0.019757 13.10102 7.64002 7.63316 -0.014960 0.008610 -0.002954 9.47144 5.75802 8.12317 -0.012840 -0.006720 -0.008144 11.58722 5.12505 9.11336 -0.017030 0.000415 0.002979 10.38463 3.54283 7.71462 -0.006861 -0.005516 -0.004087 9.02481 4.23769 4.56792 -0.002376 0.007855 -0.009908 8.71041 5.80603 5.09926 -0.000795 0.000623 -0.003409 ----------------------------------------------------------------------------------- total drift: 0.008813 -0.003930 0.010485 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5020556505 eV energy without entropy= -134.5172750203 energy(sigma->0) = -134.50712877 d Force =-0.1271206E-02[-0.131E-02,-0.123E-02] d Energy =-0.1258546E-02-0.127E-04 d Force = 0.1681992E+00[ 0.167E+00, 0.169E+00] d Ewald = 0.1681996E+00-0.365E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.655E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.3822 eigenvalue spectrum of G is 24.8839 9.0280 9.0280 6.1321 6.1321 2.9767 1.0221 1.3145 1.3145 1.4241 0.5211 0.1885 0.5009 0.5009 0.7653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1100745E-03 (-0.1473387E-02) number of electron 64.0000021 magnetization augmentation part 0.4922068 magnetization free energy = -0.134502164479E+03 energy without entropy= -0.134517377753E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 2) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.1883377E-04 (-0.2481229E-04) number of electron 64.0000021 magnetization augmentation part 0.4921948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 0.8399 free energy = -0.134502183313E+03 energy without entropy= -0.134517370793E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 83( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1370981E-05 (-0.5201169E-06) number of electron 64.0000021 magnetization augmentation part 0.4921948 magnetization free energy = -0.134502181942E+03 energy without entropy= -0.134517364321E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3332 2 -71.9451 3 -72.2320 4 -93.2272 5 -92.8975 6 -93.0071 7 -92.7680 8 -92.6889 9 -92.6325 10 -80.0760 11 -40.1002 12 -40.0474 13 -40.1509 14 -39.9978 15 -40.0150 16 -40.1303 17 -40.2602 18 -40.1548 19 -44.4159 20 -39.6752 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46 1.1472 0.00000 47 1.1791 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4462 2.00000 2 -20.4006 2.00000 3 -20.1030 2.00000 4 -19.6246 2.00000 5 -13.4894 2.00000 6 -12.9865 2.00000 7 -12.8004 2.00000 8 -12.6897 2.00000 9 -12.1420 2.00000 10 -11.4184 2.00000 11 -11.2493 2.00000 12 -10.7056 2.00000 13 -9.4089 2.00000 14 -9.2719 2.00000 15 -9.0531 2.00000 16 -8.8906 2.00000 17 -8.6677 2.00000 18 -8.4493 2.00000 19 -8.1465 2.00000 20 -8.0431 2.00000 21 -7.7991 2.00000 22 -7.6404 2.00000 23 -7.4100 2.00000 24 -7.3172 2.00000 25 -7.2706 2.00000 26 -7.2145 2.00000 27 -7.1428 2.00000 28 -6.9674 2.00000 29 -6.7982 2.00000 30 -5.7754 2.00001 31 -5.5031 2.01191 32 -5.2486 1.98765 33 -0.5787 -0.00000 34 -0.2061 -0.00000 35 0.0013 -0.00000 36 0.1006 -0.00000 37 0.2203 -0.00000 38 0.4190 0.00000 39 0.5024 0.00000 40 0.6130 0.00000 41 0.6729 0.00000 42 0.8375 0.00000 43 0.8500 0.00000 44 0.9403 0.00000 45 1.0080 0.00000 46 1.0268 0.00000 47 1.0763 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 13.788 16.553 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.553 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.138 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.089 -0.009 -0.004 -9.780 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 -0.000 -0.000 -0.004 -9.780 -0.014 -0.006 -12.834 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.530 -3.448 -0.022 0.012 0.006 0.005 -0.005 -0.003 -3.448 1.656 0.030 -0.006 -0.003 -0.004 0.003 0.002 -0.022 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.012 -0.006 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.006 -0.003 0.024 0.055 2.354 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.24125 -224.23010 -237.70741 230.36618 -63.27709 12.73145 Hartree 2489.18253 485.53904 447.78607 131.72141 -50.20767 4.10672 E(xc) -230.20422 -230.93417 -230.84243 0.21449 -0.00831 0.11621 Local -5273.37200 -916.06640 -863.25678 -358.03970 114.89750 -11.65500 n-local 108.55403 106.86439 104.60750 1.33168 0.64821 0.25623 augment -20.32578 -20.08082 -20.94368 0.05551 0.17794 -0.26916 Kinetic 773.92443 790.12700 791.63386 -5.45977 -2.24454 -5.37671 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5304653 -3.3117729 -3.2535749 0.1898091 -0.0139588 -0.0902518 in kB -1.8769695 -2.4565035 -2.4133351 0.1407906 -0.0103539 -0.0669442 external PRESSURE = -2.2489360 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 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-0.006257 0.006133 9.41685 5.08858 4.95769 -0.031432 0.017987 0.013411 4.81829 7.24272 6.51709 0.000938 -0.012304 0.005991 2.06930 5.98692 5.97533 -0.015491 -0.005054 0.001114 4.45630 4.23712 6.33491 0.002890 -0.000087 0.004670 11.10709 5.38801 4.92752 0.009832 0.012517 -0.003569 13.22334 6.33223 6.91840 0.012365 0.004649 0.006322 10.72739 4.98464 7.89452 -0.002110 0.005522 -0.000861 5.91172 7.48792 5.28802 0.041084 0.003431 -0.031255 3.92842 8.42674 6.69387 0.006304 -0.002278 -0.000064 5.69742 7.00801 7.69386 0.008673 -0.000949 -0.003796 1.69821 7.43147 5.95399 0.007062 0.004855 -0.002936 1.32549 5.28662 7.06113 0.001269 0.002767 -0.012131 1.68990 5.36126 4.67147 0.012292 0.000701 -0.001964 5.38608 3.96459 5.19761 0.005263 -0.002588 -0.002806 3.30772 3.28501 6.25566 0.009925 -0.003829 0.002356 5.19739 4.02998 7.61422 0.011167 -0.000367 -0.003223 5.56107 7.72345 4.41353 0.014325 -0.003033 0.012356 11.49166 6.61332 4.16117 -0.005716 -0.004887 0.007214 11.72007 4.18597 4.28412 -0.014940 -0.006517 0.001776 13.93813 6.56844 5.62297 -0.003687 -0.012015 0.015606 14.04385 5.41883 7.76472 -0.009577 0.010547 0.019472 13.10056 7.64039 7.63274 -0.014787 0.008292 -0.003324 9.47118 5.75814 8.12292 -0.011928 -0.007792 -0.008264 11.58708 5.12522 9.11330 -0.018816 -0.000152 0.001390 10.38457 3.54284 7.71467 -0.007459 -0.007977 -0.004632 9.02453 4.23833 4.56709 -0.003598 0.004387 -0.010876 8.71051 5.80615 5.09951 -0.002898 0.002684 -0.003066 ----------------------------------------------------------------------------------- total drift: 0.005392 -0.003175 0.012202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5021819416 eV energy without entropy= -134.5173643211 energy(sigma->0) = -134.50724273 d Force = 0.1266697E-03[ 0.117E-03, 0.137E-03] d Energy = 0.1262911E-03 0.379E-06 d Force =-0.9974964E-01[-0.994E-01,-0.100E+00] d Ewald =-0.9974967E-01 0.246E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.624E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.1538 eigenvalue spectrum of G is 21.1092 8.8620 8.8620 6.2774 6.2774 3.1035 1.0069 0.5753 1.6419 1.1591 1.1591 1.1028 0.4042 0.4042 0.3615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 1) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) :-0.1556854E-03 (-0.6177244E-03) number of electron 64.0000021 magnetization augmentation part 0.4920774 magnetization free energy = -0.134502338998E+03 energy without entropy= -0.134517581969E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 2) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8823553E-05 (-0.1193584E-04) number of electron 64.0000021 magnetization augmentation part 0.4921517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9952 0.9952 free energy = -0.134502347821E+03 energy without entropy= -0.134517589913E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 84( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8999359E-06 (-0.2921410E-06) number of electron 64.0000021 magnetization augmentation part 0.4921517 magnetization free energy = -0.134502346922E+03 energy without entropy= -0.134517584031E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3331 2 -71.9457 3 -72.2307 4 -93.2272 5 -92.8974 6 -93.0069 7 -92.7680 8 -92.6891 9 -92.6323 10 -80.0774 11 -40.1005 12 -40.0464 13 -40.1498 14 -39.9978 15 -40.0149 16 -40.1294 17 -40.2596 18 -40.1547 19 -44.4143 20 -39.6777 21 -39.7076 22 -39.9848 23 -39.8269 24 -39.8213 25 -39.7465 26 -39.8041 27 -39.7945 28 -42.9395 29 -42.8477 E-fermi : -5.0857 XC(G=0): -1.8749 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4473 2.00000 2 -20.3992 2.00000 3 -20.1033 2.00000 4 -19.6247 2.00000 5 -13.4896 2.00000 6 -12.9863 2.00000 7 -12.8008 2.00000 8 -12.6897 2.00000 9 -12.1420 2.00000 10 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-------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2144.08046 -224.22039 -237.51637 230.27927 -63.30149 12.75388 Hartree 2489.11434 485.59685 447.83824 131.66824 -50.21567 4.13691 E(xc) -230.20290 -230.93268 -230.84183 0.21493 -0.00770 0.11654 Local -5273.14722 -916.14440 -863.48840 -357.90008 114.93777 -11.70374 n-local 108.54372 106.86192 104.62772 1.32334 0.64235 0.25437 augment -20.32504 -20.08009 -20.94456 0.05589 0.17805 -0.26918 Kinetic 773.92688 790.12990 791.60969 -5.45745 -2.25241 -5.38087 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5404709 -3.3195986 -3.2462054 0.1841417 -0.0190999 -0.0920990 in kB -1.8843911 -2.4623082 -2.4078688 0.1365869 -0.0141674 -0.0683143 external PRESSURE = -2.2515227 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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5.09979 -0.001626 0.000739 -0.003300 ----------------------------------------------------------------------------------- total drift: 0.003944 -0.003481 0.010221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5023469216 eV energy without entropy= -134.5175840309 energy(sigma->0) = -134.50742596 d Force = 0.1641978E-03[ 0.156E-03, 0.173E-03] d Energy = 0.1649800E-03-0.782E-06 d Force =-0.3996664E-01[-0.400E-01,-0.399E-01] d Ewald =-0.3996664E-01-0.152E-09 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.608E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.1626 eigenvalue spectrum of G is 10.0796 10.0796 5.5600 5.5600 4.1525 2.3913 1.6726 1.6726 1.7108 1.7108 0.6093 0.6093 0.2701 0.6800 0.6800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 1) --------------------------------------- eigenvalue-minimisations : 383 total energy-change (2. order) :-0.3997661E-03 (-0.3564333E-02) number of electron 64.0000021 magnetization augmentation part 0.4920339 magnetization free energy = -0.134502747588E+03 energy without entropy= -0.134517994292E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 2) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5685318E-04 (-0.7328976E-04) number of electron 64.0000021 magnetization augmentation part 0.4921485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.134502804441E+03 energy without entropy= -0.134518038312E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 85( 3) --------------------------------------- eigenvalue-minimisations : 338 total energy-change (2. order) : 0.5612776E-05 (-0.1283130E-05) number of electron 64.0000021 magnetization augmentation part 0.4921485 magnetization free energy = -0.134502798828E+03 energy without entropy= -0.134518051365E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3331 2 -71.9456 3 -72.2310 4 -93.2277 5 -92.8972 6 -93.0070 7 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-20.32506 -20.07925 -20.94476 0.05644 0.17789 -0.26962 Kinetic 773.92884 790.14395 791.59443 -5.44162 -2.26574 -5.39898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5518540 -3.3215729 -3.2339828 0.1837039 -0.0193874 -0.0868436 in kB -1.8928346 -2.4637726 -2.3988027 0.1362622 -0.0143806 -0.0644161 external PRESSURE = -2.2518033 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 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5.86130 6.26015 0.049166 -0.000790 -0.005345 11.67676 5.61132 6.56481 -0.033792 -0.000692 0.010815 9.41558 5.08886 4.95878 -0.028218 0.020366 0.011698 4.81992 7.24259 6.51654 -0.000878 -0.015163 0.009130 2.07084 5.98688 5.97517 -0.018259 -0.001369 0.001233 4.45746 4.23685 6.33487 0.002950 -0.000207 0.003645 11.10622 5.38827 4.92783 -0.006177 0.002287 -0.005338 13.22212 6.33255 6.91907 0.006772 0.004969 0.005232 10.72601 4.98461 7.89446 -0.006478 -0.000026 -0.002447 5.91327 7.48746 5.28737 0.040338 0.003813 -0.033544 3.92983 8.42634 6.69359 0.007099 -0.000988 -0.001236 5.69911 7.00794 7.69342 0.008384 -0.000833 -0.005527 1.69976 7.43154 5.95400 0.007584 0.003178 -0.003183 1.32682 5.28648 7.06076 0.000439 0.002536 -0.011608 1.69142 5.36145 4.67120 0.012428 0.000686 -0.002025 5.38689 3.96389 5.19730 0.004842 -0.002425 -0.002077 3.30871 3.28481 6.25607 0.010800 -0.003125 0.002388 5.19886 4.02966 7.61393 0.011858 -0.000200 -0.002400 5.56229 7.72315 4.41304 0.015351 -0.003447 0.013044 11.49107 6.61297 4.16109 -0.004825 -0.001517 0.005624 11.71850 4.18575 4.28441 -0.015191 -0.005088 0.002472 13.93803 6.56715 5.62412 -0.003007 -0.011892 0.014018 14.04128 5.41983 7.76719 -0.007395 0.009116 0.020949 13.09880 7.64168 7.63181 -0.014645 0.006399 -0.004092 9.46937 5.75756 8.12257 -0.011329 -0.008286 -0.007917 11.58538 5.12547 9.11326 -0.017862 0.000313 0.003293 10.38387 3.54245 7.71449 -0.007107 -0.004773 -0.003803 9.02309 4.23970 4.56572 -0.002199 0.008097 -0.009487 8.70970 5.80711 5.10001 -0.000654 -0.000938 -0.003513 ----------------------------------------------------------------------------------- total drift: 0.004396 -0.001031 0.011725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5027988280 eV energy without entropy= -134.5180513651 energy(sigma->0) = -134.50788301 d Force = 0.4599002E-03[ 0.461E-03, 0.459E-03] d Energy = 0.4519065E-03 0.799E-05 d Force =-0.1000109E+00[-0.100E+00,-0.100E+00] d Ewald =-0.1000109E+00 0.484E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.595E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.4182 eigenvalue spectrum of G is 10.7516 9.5120 9.5120 5.7328 5.7328 2.8866 1.8033 1.8033 1.0224 0.7250 0.7250 0.5845 0.3709 0.0552 0.0552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.8789265E-03 (-0.1119168E-01) number of electron 64.0000020 magnetization augmentation part 0.4922151 magnetization free energy = -0.134501925514E+03 energy without entropy= -0.134517200097E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 2) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1514143E-03 (-0.2098853E-03) number of electron 64.0000020 magnetization augmentation part 0.4918907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.134502076929E+03 energy without entropy= -0.134517405670E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 3) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.2158338E-04 (-0.5015710E-05) number of electron 64.0000020 magnetization augmentation part 0.4919142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6022 1.0116 2.1929 free energy = -0.134502055345E+03 energy without entropy= -0.134517401194E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 86( 4) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.3921334E-05 (-0.6339694E-05) number of electron 64.0000020 magnetization augmentation part 0.4919142 magnetization free energy = -0.134502051424E+03 energy without entropy= -0.134517372137E+03 -------------------------------------------------------------------------------------------------------- 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 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first ion, spin component: 1 7.528 -3.447 -0.021 0.011 0.008 0.005 -0.005 -0.003 -3.447 1.656 0.030 -0.005 -0.004 -0.004 0.003 0.002 -0.021 0.030 2.363 0.013 0.024 -0.434 -0.008 -0.006 0.011 -0.005 0.013 2.060 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.024 0.055 2.353 -0.006 -0.034 -0.430 0.005 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.005 0.003 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.430 0.002 0.010 0.086 ------------------------ 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 2144.60940 -224.34873 -237.75213 230.19526 -63.26463 12.54586 Hartree 2489.75284 485.41962 447.60364 131.67794 -50.18634 3.98873 E(xc) -230.20010 -230.93222 -230.84096 0.21434 -0.00814 0.11678 Local -5274.34597 -915.79404 -863.01186 -357.86137 114.86656 -11.31752 n-local 108.52025 106.87070 104.64115 1.32142 0.63939 0.24994 augment -20.32405 -20.08171 -20.94474 0.05793 0.17965 -0.26971 Kinetic 773.94941 790.13256 791.61463 -5.41409 -2.23448 -5.41074 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5689356 -3.2645424 -3.2209831 0.1914374 -0.0079884 -0.0966749 in kB -1.9055048 -2.4214703 -2.3891603 0.1419985 -0.0059254 -0.0717085 external PRESSURE = -2.2387118 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 ----------------------------------------------------------------------------------------------- 0.349E+02 0.215E+02 -.147E+02 -.347E+02 -.201E+02 0.147E+02 -.105E+00 -.144E+01 -.624E-01 -.689E-02 0.310E-02 0.584E-02 -.316E+02 -.108E+02 -.257E+02 0.305E+02 0.118E+02 0.245E+02 0.106E+01 -.905E+00 0.128E+01 0.473E-02 -.409E-02 -.296E-02 0.597E+02 0.356E+02 0.609E+02 -.528E+02 -.361E+02 -.546E+02 -.691E+01 0.581E+00 -.633E+01 0.418E-02 -.683E-02 0.573E-03 0.109E+02 -.919E+02 -.995E+02 -.114E+02 0.930E+02 0.102E+03 0.574E+00 -.108E+01 -.217E+01 -.697E-02 -.212E-03 0.349E-02 0.991E+02 -.647E+01 0.233E+02 -.101E+03 0.675E+01 -.234E+02 0.237E+01 -.291E+00 0.642E-01 -.898E-03 0.673E-03 0.177E-02 -.261E+02 0.135E+03 -.130E+02 0.266E+02 -.137E+03 0.132E+02 -.519E+00 0.203E+01 -.213E+00 -.275E-02 -.260E-03 0.819E-03 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(eV/Angst) ----------------------------------------------------------------------------------- 3.79392 5.86163 6.26124 0.031921 -0.010616 -0.012743 11.67818 5.61049 6.56441 -0.007848 0.014735 0.011391 9.41665 5.08727 4.96031 -0.008410 0.048370 0.016674 4.81809 7.24257 6.51672 0.016975 -0.013077 0.011852 2.06864 5.98731 5.97624 -0.005237 -0.009858 0.002510 4.45601 4.23707 6.33526 -0.002337 -0.000209 -0.004594 11.10721 5.38786 4.92778 -0.004145 -0.000238 -0.010677 13.22427 6.33256 6.91806 -0.015840 -0.007321 -0.006355 10.72807 4.98482 7.89412 -0.018556 -0.003436 0.011644 5.91222 7.48645 5.28760 0.032451 0.018124 -0.047042 3.92849 8.42656 6.69328 0.005374 0.001235 -0.001630 5.69736 7.00832 7.69397 0.005539 -0.000046 -0.008526 1.69758 7.43176 5.95492 0.007240 0.006007 -0.003123 1.32456 5.28712 7.06194 0.002966 0.002493 -0.011913 1.68933 5.36138 4.67256 0.011895 0.000619 -0.002829 5.38553 3.96558 5.19737 0.004645 -0.003783 -0.000367 3.30738 3.28472 6.25531 0.012303 -0.001268 0.003441 5.19695 4.02921 7.61409 0.014063 -0.001361 0.002463 5.56098 7.72342 4.41322 0.024674 -0.009441 0.033077 11.49135 6.61310 4.16141 -0.006397 -0.002907 0.005565 11.71985 4.18575 4.28351 -0.016026 -0.002942 0.003867 13.93764 6.56910 5.62197 -0.003121 -0.011668 0.016313 14.04537 5.41922 7.76310 -0.007804 0.006186 0.024239 13.10074 7.64021 7.63248 -0.015288 0.011804 -0.000085 9.47199 5.75887 8.12224 -0.010553 -0.009704 -0.006380 11.58744 5.12527 9.11328 -0.018396 0.000009 -0.000108 10.38459 3.54292 7.71479 -0.006675 -0.005570 -0.002959 9.02509 4.23902 4.56620 -0.016856 -0.018082 -0.022113 8.71104 5.80604 5.09966 -0.006557 0.001945 -0.001591 ----------------------------------------------------------------------------------- total drift: 0.013218 0.008769 0.000626 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5020514239 eV energy without entropy= -134.5173721366 energy(sigma->0) = -134.50715833 d Force =-0.7840925E-03[-0.875E-03,-0.694E-03] d Energy =-0.7474041E-03-0.367E-04 d Force =-0.6482640E-01[-0.648E-01,-0.648E-01] d Ewald =-0.6482620E-01-0.199E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.777E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.4451 eigenvalue spectrum of G is 12.9471 8.1828 8.1828 5.5135 5.5135 3.1054 1.8552 1.8552 0.9167 0.5076 0.7385 0.7385 0.1763 0.7217 0.7217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1658474E-02 (-0.1055386E+00) number of electron 64.0000018 magnetization augmentation part 0.4911778 magnetization free energy = -0.134503713820E+03 energy without entropy= -0.134519084823E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1317622E-02 (-0.1869189E-02) number of electron 64.0000018 magnetization augmentation part 0.4919281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 1.0288 free energy = -0.134505031442E+03 energy without entropy= -0.134520251698E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 3) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.2244754E-03 (-0.3825234E-04) number of electron 64.0000018 magnetization augmentation part 0.4920640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6954 1.0263 2.3645 free energy = -0.134504806967E+03 energy without entropy= -0.134520085063E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.5571808E-04 (-0.5482986E-04) number of electron 64.0000018 magnetization augmentation part 0.4916792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.2757 1.0495 0.9241 free energy = -0.134504751249E+03 energy without entropy= -0.134520191968E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3957811E-05 (-0.1055943E-04) number of electron 64.0000018 magnetization augmentation part 0.4916412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 2.4081 0.8715 1.0629 1.0629 free energy = -0.134504755206E+03 energy without entropy= -0.134520175196E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 87( 6) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5971060E-06 (-0.2270996E-05) number of electron 64.0000018 magnetization augmentation part 0.4916412 magnetization free energy = -0.134504755804E+03 energy without entropy= -0.134520144903E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3337 2 -71.9468 3 -72.2286 4 -93.2307 5 -92.8995 6 -93.0047 7 -92.7680 8 -92.6917 9 -92.6303 10 -80.0773 11 -40.1070 12 -40.0498 13 -40.1535 14 -40.0006 15 -40.0151 16 -40.1232 17 -40.2578 18 -40.1541 19 -44.4140 20 -39.6785 21 -39.7064 22 -39.9874 23 -39.8296 24 -39.8202 25 -39.7418 26 -39.8020 27 -39.7926 28 -42.9386 29 -42.8439 E-fermi : -5.0884 XC(G=0): -1.8749 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4445 2.00000 2 -20.4000 2.00000 3 -20.1018 2.00000 4 -19.6240 2.00000 5 -13.4882 2.00000 6 -12.9868 2.00000 7 -12.7999 2.00000 8 -12.6878 2.00000 9 -12.1396 2.00000 10 -11.4161 2.00000 11 -11.2447 2.00000 12 -10.7076 2.00000 13 -9.4031 2.00000 14 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5.46929 5.46929 Ewald 2143.02709 -223.96335 -236.49769 228.83595 -63.49675 13.58670 Hartree 2488.57377 486.03495 448.20662 130.74837 -50.62095 4.44124 E(xc) -230.19753 -230.92609 -230.83033 0.21421 -0.00704 0.11798 Local -5271.64054 -916.91326 -864.70078 -355.63608 115.61951 -12.67454 n-local 108.53491 106.84976 104.63344 1.30484 0.66122 0.27054 augment -20.32738 -20.07854 -20.94856 0.05956 0.17541 -0.27372 Kinetic 773.91519 790.20212 791.43795 -5.36321 -2.35984 -5.52557 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6452012 -3.3251293 -3.2300535 0.1636437 -0.0284423 -0.0573863 in kB -1.9620747 -2.4664105 -2.3958882 0.1213825 -0.0210970 -0.0425662 external PRESSURE = -2.2747911 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice 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-.188E-03 -.167E-03 ----------------------------------------------------------------------------------------------- 0.309E+02 -.415E+01 0.152E+02 -.568E-13 -.135E-12 0.646E-13 -.309E+02 0.412E+01 -.152E+02 -.640E-02 0.229E-01 -.449E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.79953 5.85961 6.26127 0.040451 0.023288 -0.003992 11.67375 5.61147 6.56573 -0.024912 -0.000970 0.013061 9.41172 5.08962 4.96334 -0.011563 0.020815 0.008956 4.82376 7.24225 6.51527 0.010591 -0.028194 -0.010185 2.07477 5.98681 5.97481 -0.013318 -0.008131 0.001490 4.46191 4.23584 6.33521 0.006265 -0.011308 -0.006296 11.10284 5.38849 4.92914 -0.007922 -0.001290 -0.007941 13.21861 6.33352 6.92212 0.000056 0.002048 0.003614 10.72154 4.98348 7.89401 -0.014152 0.003816 -0.001685 5.91584 7.48711 5.28381 0.029290 0.002556 -0.016133 3.93336 8.42540 6.69343 0.006181 0.000777 -0.002191 5.70493 7.00800 7.69014 0.012395 -0.000926 0.001030 1.70493 7.43164 5.95415 0.007034 0.004882 -0.004013 1.32799 5.28647 7.05854 0.001179 0.002119 -0.009403 1.69714 5.36203 4.66998 0.010235 0.002053 -0.001989 5.39012 3.96260 5.19625 0.001437 -0.000357 0.001211 3.31361 3.28306 6.25725 0.011029 -0.001315 0.004274 5.20553 4.02891 7.61269 0.012181 -0.000682 0.002456 5.56374 7.72341 4.41007 0.014636 -0.003679 0.013409 11.48944 6.61206 4.16122 -0.004266 -0.001778 0.006152 11.71263 4.18456 4.28550 -0.014480 -0.002152 0.003726 13.93946 6.56212 5.62903 -0.003064 -0.010052 0.010868 14.03523 5.42470 7.77731 -0.009788 0.009673 0.017054 13.09220 7.64562 7.62871 -0.011809 0.007450 -0.004341 9.46332 5.75456 8.12046 -0.008450 -0.008956 -0.008131 11.57915 5.12643 9.11372 -0.016828 -0.000951 0.004619 10.38212 3.54094 7.71342 -0.006779 -0.007329 -0.003002 9.02013 4.24510 4.55960 -0.007905 0.004407 -0.011256 8.70720 5.80982 5.10088 -0.007725 0.004186 -0.001362 ----------------------------------------------------------------------------------- total drift: 0.001463 -0.002120 0.017488 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5047558035 eV energy without entropy= -134.5201449025 energy(sigma->0) = -134.50988550 d Force = 0.2771108E-02[ 0.257E-02, 0.297E-02] d Energy = 0.2704380E-02 0.667E-04 d Force =-0.5750725E-01[-0.557E-01,-0.594E-01] d Ewald =-0.5750483E-01-0.242E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.478E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 3.5300 eigenvalue spectrum of G is 11.4022 11.4022 9.3889 5.3361 5.3361 1.8525 1.6627 1.6627 0.6214 0.7846 0.7846 0.1854 1.0107 0.9036 0.6158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1041507E-02 (-0.1563525E+00) number of electron 64.0000021 magnetization augmentation part 0.4905532 magnetization free energy = -0.134505796714E+03 energy without entropy= -0.134521222736E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2156531E-02 (-0.2950908E-02) number of electron 64.0000021 magnetization augmentation part 0.4916969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 0.9706 free energy = -0.134507953245E+03 energy without entropy= -0.134523152512E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.2896516E-03 (-0.6137531E-04) number of electron 64.0000021 magnetization augmentation part 0.4918744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 1.0206 2.2996 free energy = -0.134507663593E+03 energy without entropy= -0.134522936098E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.7896178E-04 (-0.9639924E-04) number of electron 64.0000021 magnetization augmentation part 0.4911431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 2.2751 0.9958 0.8389 free energy = -0.134507584632E+03 energy without entropy= -0.134523093737E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6002605E-05 (-0.1997027E-04) number of electron 64.0000021 magnetization augmentation part 0.4911177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3313 2.4152 0.8701 1.0198 1.0198 free energy = -0.134507590634E+03 energy without entropy= -0.134523069511E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 88( 6) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1221023E-05 (-0.6522230E-05) number of electron 64.0000021 magnetization augmentation part 0.4911177 magnetization free energy = -0.134507591855E+03 energy without entropy= -0.134523017282E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3347 2 -71.9463 3 -72.2287 4 -93.2302 5 -92.9010 6 -93.0060 7 -92.7682 8 -92.6924 9 -92.6280 10 -80.0822 11 -40.1047 12 -40.0447 13 -40.1519 14 -40.0029 15 -40.0156 16 -40.1239 17 -40.2605 18 -40.1525 19 -44.4172 20 -39.6780 21 -39.7069 22 -39.9871 23 -39.8302 24 -39.8167 25 -39.7439 26 -39.7971 27 -39.7893 28 -42.9330 29 -42.8408 E-fermi : -5.0905 XC(G=0): -1.8733 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 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------------------------ 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 2141.87708 -223.73808 -235.05043 227.58419 -63.53776 14.27146 Hartree 2487.82286 486.71952 448.81019 129.72212 -50.97174 4.83217 E(xc) -230.19329 -230.91851 -230.81665 0.21319 -0.00568 0.12156 Local -5269.81071 -917.98473 -866.52415 -353.41488 116.13504 -13.60898 n-local 108.56401 106.83852 104.64295 1.31659 0.69023 0.25293 augment -20.33011 -20.07428 -20.95466 0.06023 0.17061 -0.27549 Kinetic 773.90022 790.32859 791.18862 -5.30839 -2.51590 -5.65616 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7006560 -3.3596639 -3.2348453 0.1730575 -0.0351896 -0.0624982 in kB -2.0032083 -2.4920265 -2.3994425 0.1283652 -0.0261019 -0.0463579 external PRESSURE = -2.2982258 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 ----------------------------------------------------------------------------------------------- 0.354E+02 0.217E+02 -.153E+02 -.352E+02 -.202E+02 0.154E+02 -.113E+00 -.142E+01 -.148E+00 0.145E-01 0.601E-03 -.227E-02 -.325E+02 -.110E+02 -.257E+02 0.314E+02 0.120E+02 0.244E+02 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-0.002057 0.006495 10.37928 3.53884 7.71235 -0.008874 -0.004877 -0.000897 9.01380 4.25304 4.55078 -0.002747 0.017878 -0.003268 8.70313 5.81396 5.10307 -0.006979 0.003482 -0.000297 ----------------------------------------------------------------------------------- total drift: 0.007909 0.001388 0.013411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5075918553 eV energy without entropy= -134.5230172820 energy(sigma->0) = -134.51273366 d Force = 0.2910418E-02[ 0.277E-02, 0.305E-02] d Energy = 0.2836052E-02 0.744E-04 d Force =-0.5225276E+00[-0.519E+00,-0.526E+00] d Ewald =-0.5225242E+00-0.339E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.440E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.1019 eigenvalue spectrum of G is 14.8165 14.8165 10.1471 4.8875 4.8875 1.8911 2.2463 2.2463 0.3311 1.3265 1.3265 0.6715 0.6715 0.6314 0.6314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1049874E-02 (-0.5373412E-01) number of electron 64.0000019 magnetization augmentation part 0.4908445 magnetization free energy = -0.134508640509E+03 energy without entropy= -0.134524065910E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6977452E-03 (-0.9712814E-03) number of electron 64.0000019 magnetization augmentation part 0.4913391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.134509338254E+03 energy without entropy= -0.134524652147E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1091912E-03 (-0.1961088E-04) number of electron 64.0000019 magnetization augmentation part 0.4914423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 1.0221 2.3611 free energy = -0.134509229063E+03 energy without entropy= -0.134524612230E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2166927E-04 (-0.3031292E-04) number of electron 64.0000019 magnetization augmentation part 0.4911604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.2849 1.0279 0.8735 free energy = -0.134509207393E+03 energy without entropy= -0.134524744603E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 89( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5774998E-05 (-0.6063472E-05) number of electron 64.0000019 magnetization augmentation part 0.4911604 magnetization free energy = -0.134509213168E+03 energy without entropy= -0.134524725675E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3370 2 -71.9481 3 -72.2264 4 -93.2315 5 -92.9026 6 -93.0057 7 -92.7686 8 -92.6938 9 -92.6260 10 -80.0775 11 -40.1040 12 -40.0469 13 -40.1531 14 -40.0043 15 -40.0155 16 -40.1230 17 -40.2594 18 -40.1524 19 -44.4179 20 -39.6798 21 -39.7063 22 -39.9856 23 -39.8311 24 -39.8165 25 -39.7424 26 -39.7943 27 -39.7859 28 -42.9300 29 -42.8386 E-fermi : -5.0924 XC(G=0): -1.8738 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4463 2.00000 2 -20.4005 2.00000 3 -20.1016 2.00000 4 -19.6206 2.00000 5 -13.4894 2.00000 6 -12.9867 2.00000 7 -12.7985 2.00000 8 -12.6829 2.00000 9 -12.1408 2.00000 10 -11.4106 2.00000 11 -11.2346 2.00000 12 -10.7082 2.00000 13 -9.3945 2.00000 14 -9.2697 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5.46929 Ewald 2141.16391 -223.67760 -234.18089 226.57262 -63.89359 14.82627 Hartree 2487.36383 486.99635 449.18909 129.01342 -51.34940 5.09119 E(xc) -230.18936 -230.91368 -230.80816 0.21225 -0.00541 0.12314 Local -5268.69693 -918.40563 -867.65890 -351.75432 116.89809 -14.32893 n-local 108.58131 106.84490 104.64956 1.31377 0.70308 0.25458 augment -20.33331 -20.07502 -20.95956 0.06198 0.16951 -0.27741 Kinetic 773.86232 790.36431 791.03362 -5.24838 -2.56921 -5.74937 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7789406 -3.3970754 -3.2659563 0.1713506 -0.0469153 -0.0605425 in kB -2.0612758 -2.5197765 -2.4225190 0.1270991 -0.0347994 -0.0449073 external PRESSURE = -2.3345238 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors 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-.550E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.444E+01 0.159E+02 0.114E-12 0.000E+00 0.990E-13 -.308E+02 0.442E+01 -.159E+02 0.130E-01 0.210E-01 -.105E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.81025 5.85744 6.26217 0.028232 0.009883 -0.009016 11.66489 5.61233 6.56831 -0.016402 0.001597 0.003464 9.40220 5.09228 4.97261 -0.025244 0.003388 -0.007988 4.83504 7.24041 6.51104 0.011301 -0.020318 0.005885 2.08561 5.98629 5.97339 -0.014088 -0.006521 -0.003328 4.47274 4.23302 6.33474 0.008720 -0.007754 -0.001484 11.09412 5.38923 4.93163 0.008682 0.000085 -0.001477 13.20862 6.33588 6.92941 -0.006185 0.002080 0.001334 10.70930 4.98163 7.89327 -0.005627 -0.002207 0.002960 5.92394 7.48579 5.27694 0.024419 0.000307 -0.010876 3.94369 8.42296 6.69209 0.013067 -0.003284 -0.006091 5.71967 7.00774 7.68393 0.011074 -0.001519 -0.003204 1.71810 7.43188 5.95410 0.005938 0.001880 -0.005377 1.33413 5.28581 7.05387 0.002161 0.000812 -0.005767 1.71086 5.36364 4.66676 0.007868 0.002129 -0.002356 5.39784 3.95791 5.19384 0.001714 0.002530 -0.002367 3.32449 3.28011 6.26037 0.008572 -0.000613 0.005482 5.22076 4.02720 7.61008 0.008472 0.000140 0.000138 5.57041 7.72274 4.40396 0.011841 -0.002578 0.010474 11.48522 6.60981 4.16083 -0.003103 -0.000710 0.008277 11.69861 4.18232 4.28851 -0.011877 -0.001840 0.003619 13.94167 6.55007 5.64066 -0.007044 -0.008090 0.010715 14.01717 5.43535 7.80135 -0.008540 0.010010 0.012568 13.07632 7.65548 7.62127 -0.006824 0.005080 -0.006418 9.44799 5.74754 8.11658 -0.013083 -0.004661 -0.007413 11.56429 5.12873 9.11445 -0.020688 -0.002651 0.007321 10.37731 3.53729 7.71119 -0.007827 -0.002222 0.000569 9.01091 4.25803 4.54605 -0.001372 0.021731 -0.000291 8.70035 5.81672 5.10365 -0.004158 0.003315 0.000647 ----------------------------------------------------------------------------------- total drift: -0.009589 -0.006233 0.018786 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5092131683 eV energy without entropy= -134.5247256752 energy(sigma->0) = -134.51438400 d Force = 0.1621244E-02[ 0.153E-02, 0.171E-02] d Energy = 0.1621313E-02-0.689E-07 d Force =-0.2168528E+00[-0.214E+00,-0.219E+00] d Ewald =-0.2168515E+00-0.128E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.338E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 4.9221 eigenvalue spectrum of G is 19.7157 19.7157 10.9183 5.6395 5.6395 2.1147 2.1061 2.1061 1.4156 1.4156 0.2233 0.7243 0.7243 0.6862 0.6862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9260614E-03 (-0.3980981E-01) number of electron 64.0000018 magnetization augmentation part 0.4907802 magnetization free energy = -0.134510133455E+03 energy without entropy= -0.134525627846E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.5584202E-03 (-0.7517885E-03) number of electron 64.0000018 magnetization augmentation part 0.4912786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0031 1.0031 free energy = -0.134510691875E+03 energy without entropy= -0.134526103725E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.7935445E-04 (-0.1438738E-04) number of electron 64.0000018 magnetization augmentation part 0.4913345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6943 1.0212 2.3674 free energy = -0.134510612520E+03 energy without entropy= -0.134526089985E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1442031E-04 (-0.2574295E-04) number of electron 64.0000018 magnetization augmentation part 0.4910150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 2.2845 1.0032 0.8193 free energy = -0.134510598100E+03 energy without entropy= -0.134526219688E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 90( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3309515E-05 (-0.5160977E-05) number of electron 64.0000018 magnetization augmentation part 0.4910150 magnetization free energy = -0.134510601410E+03 energy without entropy= -0.134526205459E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3370 2 -71.9490 3 -72.2245 4 -93.2309 5 -92.9036 6 -93.0060 7 -92.7686 8 -92.6944 9 -92.6262 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41 0.6720 0.00000 42 0.8197 0.00000 43 0.8563 0.00000 44 0.9447 0.00000 45 1.0114 0.00000 46 1.0245 0.00000 47 1.0786 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002 -0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953 total augmentation occupancy for first ion, spin component: 1 7.521 -3.442 -0.019 0.006 0.004 0.004 -0.004 -0.002 -3.442 1.653 0.028 -0.001 -0.001 -0.004 0.002 0.001 -0.019 0.028 2.362 0.013 0.023 -0.434 -0.008 -0.006 0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.004 -0.001 0.023 0.055 2.352 -0.006 -0.034 -0.429 0.004 -0.004 -0.434 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.001 -0.006 -0.034 -0.429 0.002 0.010 0.086 ------------------------ 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 2140.35194 -223.50762 -233.37483 225.85496 -63.94014 15.35356 Hartree 2486.84186 487.31212 449.57765 128.44999 -51.55619 5.35178 E(xc) -230.18728 -230.91046 -230.80280 0.21197 -0.00524 0.12407 Local -5267.40233 -918.94636 -868.75693 -350.49879 117.20886 -15.05451 n-local 108.57584 106.84089 104.65457 1.31998 0.71691 0.26615 augment -20.33354 -20.07376 -20.96260 0.06268 0.16694 -0.27911 Kinetic 773.85609 790.41517 790.92336 -5.22343 -2.63398 -5.81259 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8281294 -3.4007301 -3.2723009 0.1773627 -0.0428373 -0.0506479 in kB -2.0977615 -2.5224873 -2.4272252 0.1315586 -0.0317745 -0.0375680 external PRESSURE = -2.3491580 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 ----------------------------------------------------------------------------------------------- 0.358E+02 0.218E+02 -.156E+02 -.356E+02 -.204E+02 0.158E+02 -.108E+00 -.141E+01 -.187E+00 0.140E-01 -.159E-02 -.358E-02 -.331E+02 -.111E+02 -.256E+02 0.321E+02 0.120E+02 0.244E+02 0.100E+01 -.934E+00 0.123E+01 -.111E-01 0.502E-02 0.276E-02 0.591E+02 0.365E+02 0.589E+02 -.523E+02 -.376E+02 -.513E+02 -.675E+01 0.116E+01 -.760E+01 -.102E-01 0.946E-02 0.389E-02 0.112E+02 -.919E+02 -.993E+02 -.117E+02 0.930E+02 0.102E+03 0.557E+00 -.109E+01 -.222E+01 0.615E-02 0.895E-04 -.391E-02 0.100E+03 -.645E+01 0.232E+02 -.103E+03 0.676E+01 -.234E+02 0.235E+01 -.317E+00 0.124E+00 -.155E-02 0.304E-03 -.229E-02 -.253E+02 0.135E+03 -.132E+02 0.258E+02 -.137E+03 0.134E+02 -.529E+00 0.206E+01 -.217E+00 0.274E-02 0.315E-03 -.750E-03 -.554E+02 0.239E+01 0.120E+03 0.554E+02 -.279E+01 -.122E+03 0.110E-01 0.397E+00 0.208E+01 -.269E-02 0.219E-02 -.998E-03 -.873E+02 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0.001942 -0.006563 11.66187 5.61287 6.56900 -0.018603 -0.001903 0.010510 9.39896 5.09371 4.97414 -0.010161 0.001530 -0.008102 4.83864 7.23983 6.51015 0.018223 -0.015146 -0.001184 2.08915 5.98587 5.97241 -0.010013 -0.004329 -0.001846 4.47641 4.23204 6.33456 0.006549 0.002548 -0.008621 11.09160 5.38947 4.93244 -0.004147 0.001249 -0.000794 13.20520 6.33658 6.93175 -0.006643 0.003966 0.004095 10.70526 4.98098 7.89320 -0.002467 -0.000317 0.003223 5.92657 7.48558 5.27518 0.023328 -0.000138 -0.014523 3.94728 8.42212 6.69173 0.011760 -0.001366 -0.004948 5.72455 7.00742 7.68203 0.010812 -0.002367 -0.001239 1.72253 7.43181 5.95360 0.004844 -0.000429 -0.005567 1.33664 5.28537 7.05216 0.001089 0.000121 -0.004918 1.71537 5.36408 4.66531 0.005931 0.000505 -0.004349 5.40047 3.95613 5.19310 0.001973 0.002753 -0.003294 3.32800 3.27928 6.26160 0.007665 -0.001098 0.005812 5.22564 4.02693 7.60927 0.007971 0.000144 0.000668 5.57261 7.72252 4.40231 0.011859 -0.003454 0.014033 11.48394 6.60927 4.16074 -0.002215 -0.002058 0.009737 11.69426 4.18171 4.28972 -0.009692 -0.004729 0.002364 13.94226 6.54613 5.64464 -0.007258 -0.007618 0.009070 14.01074 5.43864 7.80932 -0.008018 0.010219 0.010458 13.07139 7.65867 7.61889 -0.005691 0.002968 -0.007471 9.44273 5.74516 8.11556 -0.012143 -0.004496 -0.007855 11.55920 5.12933 9.11487 -0.020646 -0.002965 0.008934 10.37564 3.53625 7.71055 -0.008506 -0.003186 0.000890 9.00769 4.26210 4.54244 -0.003205 0.019408 -0.000498 8.69804 5.81898 5.10458 -0.008113 0.008247 0.001978 ----------------------------------------------------------------------------------- total drift: -0.007495 -0.004411 0.014423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5106014096 eV energy without entropy= -134.5262054593 energy(sigma->0) = -134.51580276 d Force = 0.1341222E-02[ 0.131E-02, 0.137E-02] d Energy = 0.1388241E-02-0.470E-04 d Force =-0.1640650E+00[-0.164E+00,-0.164E+00] d Ewald =-0.1640654E+00 0.414E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.295E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.7699 eigenvalue spectrum of G is 26.6961 26.6961 9.4213 5.3610 5.3610 2.0316 2.4074 2.4074 1.6233 1.6233 0.1884 0.8044 0.8044 0.6544 0.4692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.7321557E-03 (-0.2685210E-01) number of electron 64.0000017 magnetization augmentation part 0.4907242 magnetization free energy = -0.134511330256E+03 energy without entropy= -0.134526896146E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4192743E-03 (-0.5450291E-03) number of electron 64.0000017 magnetization augmentation part 0.4911812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.134511749530E+03 energy without entropy= -0.134527228866E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 3) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.4943917E-04 (-0.1006042E-04) number of electron 64.0000017 magnetization augmentation part 0.4912258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6760 1.0183 2.3338 free energy = -0.134511700091E+03 energy without entropy= -0.134527227872E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.7721841E-05 (-0.2065732E-04) number of electron 64.0000017 magnetization augmentation part 0.4908885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.2738 0.9906 0.7255 free energy = -0.134511692369E+03 energy without entropy= -0.134527344405E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 91( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1583293E-05 (-0.4242624E-05) number of electron 64.0000017 magnetization augmentation part 0.4908885 magnetization free energy = -0.134511693952E+03 energy without entropy= -0.134527330902E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3368 2 -71.9492 3 -72.2239 4 -93.2312 5 -92.9046 6 -93.0055 7 -92.7686 8 -92.6950 9 -92.6251 10 -80.0763 11 -40.1042 12 -40.0481 13 -40.1524 14 -40.0073 15 -40.0189 16 -40.1244 17 -40.2590 18 -40.1515 19 -44.4190 20 -39.6795 21 -39.7083 22 -39.9862 23 -39.8316 24 -39.8151 25 -39.7417 26 -39.7931 27 -39.7838 28 -42.9263 29 -42.8362 E-fermi : -5.0941 XC(G=0): -1.8744 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 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pseudopotential strength for first ion, spin component: 1 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002 -0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953 total augmentation occupancy for first ion, spin component: 1 7.519 -3.441 -0.019 0.006 0.005 0.004 -0.004 -0.002 -3.441 1.652 0.028 -0.001 -0.001 -0.004 0.002 0.001 -0.019 0.028 2.362 0.013 0.023 -0.433 -0.008 -0.006 0.006 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.005 -0.001 0.023 0.055 2.351 -0.006 -0.034 -0.429 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.001 -0.006 -0.034 -0.429 0.002 0.010 0.086 ------------------------ 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 2139.89827 -223.52216 -232.69014 225.20986 -63.97865 15.65680 Hartree 2486.57646 487.48953 449.89253 127.96420 -51.69673 5.53203 E(xc) -230.18571 -230.90824 -230.79892 0.21169 -0.00489 0.12532 Local -5266.71247 -919.16659 -869.66808 -349.39459 117.42604 -15.49008 n-local 108.57621 106.83924 104.66523 1.32003 0.72535 0.25565 augment -20.33362 -20.07254 -20.96529 0.06358 0.16558 -0.27979 Kinetic 773.84854 790.46893 790.83043 -5.19910 -2.68430 -5.85946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8630225 -3.4025436 -3.2649482 0.1756694 -0.0476051 -0.0595309 in kB -2.1236434 -2.5238325 -2.4217713 0.1303026 -0.0353111 -0.0441570 external PRESSURE = -2.3564157 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 ----------------------------------------------------------------------------------------------- 0.359E+02 0.218E+02 -.157E+02 -.358E+02 -.204E+02 0.159E+02 -.103E+00 -.141E+01 -.196E+00 0.125E-01 -.258E-02 -.296E-02 -.333E+02 -.111E+02 -.256E+02 0.323E+02 0.120E+02 0.244E+02 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-0.000605 13.20239 6.33726 6.93353 -0.009401 0.000173 0.002786 10.70218 4.98058 7.89319 -0.005229 -0.003655 0.004795 5.92919 7.48501 5.27374 0.025567 -0.001391 -0.008590 3.95043 8.42140 6.69113 0.012038 -0.000214 -0.004703 5.72842 7.00717 7.68077 0.010643 -0.003082 -0.001385 1.72585 7.43182 5.95340 0.004316 -0.001810 -0.005795 1.33853 5.28515 7.05105 0.000585 -0.000540 -0.004116 1.71872 5.36447 4.66439 0.004410 -0.000769 -0.006171 5.40241 3.95486 5.19236 0.003852 0.002480 -0.005675 3.33061 3.27874 6.26251 0.008405 -0.000812 0.005474 5.22927 4.02660 7.60864 0.007332 0.000526 -0.001349 5.57490 7.72215 4.40118 0.009558 -0.002081 0.008989 11.48288 6.60876 4.16078 -0.001376 -0.001807 0.010169 11.69076 4.18113 4.29057 -0.009116 -0.004784 0.002458 13.94239 6.54313 5.64768 -0.007307 -0.006803 0.006688 14.00590 5.44131 7.81514 -0.007892 0.010391 0.009461 13.06756 7.66107 7.61696 -0.005507 0.004272 -0.006704 9.43867 5.74343 8.11466 -0.011325 -0.004526 -0.007637 11.55514 5.12980 9.11527 -0.019780 -0.002838 0.011162 10.37422 3.53542 7.71012 -0.008485 -0.001648 0.001905 9.00511 4.26551 4.53933 -0.002581 0.020775 0.001039 8.69619 5.82081 5.10539 -0.007462 0.009206 0.002753 ----------------------------------------------------------------------------------- total drift: -0.008224 -0.003173 0.011464 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5116939524 eV energy without entropy= -134.5273309023 energy(sigma->0) = -134.51690627 d Force = 0.1052825E-02[ 0.103E-02, 0.107E-02] d Energy = 0.1092543E-02-0.397E-04 d Force =-0.2164832E+00[-0.217E+00,-0.216E+00] d Ewald =-0.2164830E+00-0.198E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.280E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.3525 eigenvalue spectrum of G is 24.5688 24.5688 9.2685 4.2547 4.2547 2.1827 2.8415 2.8415 0.1061 1.2518 1.2518 0.8509 0.8509 0.4629 0.7327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1621995E-04 (-0.9938650E-03) number of electron 64.0000018 magnetization augmentation part 0.4909931 magnetization free energy = -0.134511676149E+03 energy without entropy= -0.134527300420E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2291653E-04 (-0.2676801E-04) number of electron 64.0000018 magnetization augmentation part 0.4910875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 0.9391 free energy = -0.134511699066E+03 energy without entropy= -0.134527324594E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 92( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7067547E-06 (-0.4283885E-06) number of electron 64.0000018 magnetization augmentation part 0.4910875 magnetization free energy = -0.134511699772E+03 energy without entropy= -0.134527330505E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3359 2 -71.9484 3 -72.2254 4 -93.2312 5 -92.9051 6 -93.0055 7 -92.7688 8 -92.6943 9 -92.6253 10 -80.0811 11 -40.1028 12 -40.0479 13 -40.1523 14 -40.0074 15 -40.0196 16 -40.1240 17 -40.2590 18 -40.1503 19 -44.4177 20 -39.6810 21 -39.7081 22 -39.9856 23 -39.8305 24 -39.8158 25 -39.7430 26 -39.7938 27 -39.7833 28 -42.9298 29 -42.8343 E-fermi : -5.0942 XC(G=0): -1.8746 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4469 2.00000 2 -20.4002 2.00000 3 -20.0987 2.00000 4 -19.6200 2.00000 5 -13.4891 2.00000 6 -12.9853 2.00000 7 -12.7984 2.00000 8 -12.6813 2.00000 9 -12.1414 2.00000 10 -11.4083 2.00000 11 -11.2311 2.00000 12 -10.7082 2.00000 13 -9.3906 2.00000 14 -9.2682 2.00000 15 -9.0502 2.00000 16 -8.8956 2.00000 17 -8.6681 2.00000 18 -8.4423 2.00000 19 -8.1474 2.00000 20 -8.0411 2.00000 21 -7.7969 2.00000 22 -7.6340 2.00000 23 -7.4083 2.00000 24 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-0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.519 -3.441 -0.020 0.007 0.008 0.004 -0.004 -0.003 -3.441 1.652 0.029 -0.001 -0.004 -0.004 0.002 0.002 -0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006 0.007 -0.001 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.008 -0.004 0.023 0.055 2.351 -0.006 -0.034 -0.429 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086 ------------------------ 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 2140.11236 -223.56324 -232.77711 225.27697 -63.86307 15.61159 Hartree 2486.80732 487.41098 449.88959 127.96755 -51.61619 5.49400 E(xc) -230.18512 -230.90822 -230.79844 0.21159 -0.00494 0.12499 Local -5267.14445 -919.01485 -869.58046 -349.45382 117.23459 -15.40350 n-local 108.56798 106.84049 104.65518 1.32367 0.72342 0.25763 augment -20.33071 -20.07053 -20.96181 0.06335 0.16590 -0.28003 Kinetic 773.87265 790.48627 790.86070 -5.20481 -2.68140 -5.85485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8306916 -3.3498207 -3.2430502 0.1844948 -0.0416822 -0.0501696 in kB -2.0996620 -2.4847254 -2.4055285 0.1368488 -0.0309178 -0.0372133 external PRESSURE = -2.3299720 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 ----------------------------------------------------------------------------------------------- 0.360E+02 0.218E+02 -.156E+02 -.359E+02 -.203E+02 0.158E+02 -.979E-01 -.141E+01 -.188E+00 -.106E-02 -.322E-02 0.340E-02 -.333E+02 -.111E+02 -.256E+02 0.323E+02 0.120E+02 0.244E+02 0.100E+01 -.933E+00 0.122E+01 -.563E-03 -.836E-03 0.221E-02 0.589E+02 0.366E+02 0.587E+02 -.522E+02 -.378E+02 -.509E+02 -.674E+01 0.124E+01 -.775E+01 -.698E-04 0.103E-01 0.181E-03 0.112E+02 -.919E+02 -.993E+02 -.118E+02 0.930E+02 0.102E+03 0.579E+00 -.110E+01 -.223E+01 -.150E-02 0.259E-03 0.472E-03 0.100E+03 -.646E+01 0.232E+02 -.103E+03 0.678E+01 -.233E+02 0.237E+01 -.316E+00 0.133E+00 0.938E-03 0.240E-04 -.833E-03 -.252E+02 0.135E+03 -.132E+02 0.257E+02 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-.308E+02 0.452E+01 -.161E+02 -.275E-01 0.250E-01 -.444E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.81678 5.85644 6.26125 0.022314 0.002002 -0.007455 11.65909 5.61320 6.56962 -0.016602 -0.000355 0.009097 9.39647 5.09443 4.97574 -0.010157 0.017482 -0.004744 4.84217 7.23901 6.50933 0.021799 -0.016123 -0.004390 2.09160 5.98573 5.97189 -0.002512 0.001483 0.000539 4.47888 4.23158 6.33398 0.005008 0.001860 -0.001941 11.08943 5.38961 4.93286 -0.009560 -0.002498 0.001845 13.20206 6.33728 6.93324 -0.003740 -0.000767 0.002815 10.70228 4.98073 7.89341 -0.004712 -0.006242 0.001217 5.93008 7.48447 5.27400 0.024705 -0.002789 -0.008198 3.95080 8.42126 6.69074 0.012358 0.000540 -0.005342 5.72821 7.00711 7.68142 0.009379 -0.003270 -0.004060 1.72542 7.43193 5.95349 0.004685 -0.002840 -0.005708 1.33887 5.28521 7.05144 0.000079 -0.000438 -0.003933 1.71816 5.36449 4.66464 0.004556 -0.000760 -0.006240 5.40213 3.95499 5.19213 0.002462 0.002524 -0.003904 3.33013 3.27912 6.26245 0.007123 -0.001189 0.004659 5.22855 4.02650 7.60873 0.006753 0.001126 -0.003191 5.57566 7.72185 4.40151 0.012541 -0.003485 0.013890 11.48294 6.60870 4.16093 -0.001588 0.000539 0.008381 11.69108 4.18113 4.29036 -0.009911 -0.003607 0.003060 13.94166 6.54352 5.64729 -0.007254 -0.006236 0.005442 14.00603 5.44096 7.81399 -0.008066 0.010460 0.010213 13.06803 7.66090 7.61705 -0.007060 0.005059 -0.005889 9.43910 5.74384 8.11469 -0.013953 -0.003286 -0.006535 11.55541 5.12970 9.11534 -0.019361 -0.002034 0.011798 10.37413 3.53556 7.71035 -0.008795 -0.000510 0.002120 9.00506 4.26551 4.53962 -0.007972 0.011040 -0.004842 8.69631 5.82085 5.10555 -0.002521 0.002313 0.001297 ----------------------------------------------------------------------------------- total drift: 0.000878 -0.007516 0.011430 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5116997724 eV energy without entropy= -134.5273305050 energy(sigma->0) = -134.51691002 d Force = 0.5073803E-07[-0.534E-05, 0.544E-05] d Energy = 0.5820042E-05-0.577E-05 d Force =-0.8604304E-01[-0.860E-01,-0.861E-01] d Ewald =-0.8604303E-01-0.323E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.277E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.3103 eigenvalue spectrum of G is 24.9227 24.9227 8.6044 4.2045 3.6004 2.7955 2.7955 1.8809 1.8809 0.5942 0.5942 1.2408 0.5036 0.5571 0.5571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.8126934E-03 (-0.4666875E-01) number of electron 64.0000018 magnetization augmentation part 0.4906262 magnetization free energy = -0.134512511759E+03 energy without entropy= -0.134528107469E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6896206E-03 (-0.9185711E-03) number of electron 64.0000018 magnetization augmentation part 0.4912471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.134513201380E+03 energy without entropy= -0.134528719415E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 3) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.9254046E-04 (-0.1766678E-04) number of electron 64.0000018 magnetization augmentation part 0.4913111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6726 1.0225 2.3227 free energy = -0.134513108839E+03 energy without entropy= -0.134528684283E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2419609E-04 (-0.3091892E-04) number of electron 64.0000018 magnetization augmentation part 0.4909071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 2.2713 0.9983 0.8100 free energy = -0.134513084643E+03 energy without entropy= -0.134528801030E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 93( 5) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.1718021E-05 (-0.6559154E-05) number of electron 64.0000018 magnetization augmentation part 0.4909071 magnetization free energy = -0.134513086361E+03 energy without entropy= -0.134528787106E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3371 2 -71.9503 3 -72.2221 4 -93.2311 5 -92.9066 6 -93.0056 7 -92.7692 8 -92.6950 9 -92.6255 10 -80.0770 11 -40.1022 12 -40.0482 13 -40.1525 14 -40.0095 15 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40 0.6590 0.00000 41 0.7388 0.00000 42 0.8120 0.00000 43 0.8891 0.00000 44 0.9419 0.00000 45 0.9704 0.00000 46 1.0230 0.00000 47 1.1139 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4472 2.00000 2 -20.3993 2.00000 3 -20.0980 2.00000 4 -19.6202 2.00000 5 -13.4891 2.00000 6 -12.9849 2.00000 7 -12.7985 2.00000 8 -12.6804 2.00000 9 -12.1417 2.00000 10 -11.4080 2.00000 11 -11.2295 2.00000 12 -10.7078 2.00000 13 -9.3893 2.00000 14 -9.2672 2.00000 15 -9.0498 2.00000 16 -8.8961 2.00000 17 -8.6670 2.00000 18 -8.4417 2.00000 19 -8.1474 2.00000 20 -8.0402 2.00000 21 -7.7965 2.00000 22 -7.6335 2.00000 23 -7.4078 2.00000 24 -7.3189 2.00000 25 -7.2710 2.00000 26 -7.2147 2.00000 27 -7.1547 2.00000 28 -6.9620 2.00000 29 -6.8019 2.00000 30 -5.7798 2.00001 31 -5.5030 2.01396 32 -5.2571 1.98600 33 -0.5767 -0.00000 34 -0.2766 -0.00000 35 -0.0023 -0.00000 36 0.0990 -0.00000 37 0.1671 -0.00000 38 0.3609 0.00000 39 0.5432 0.00000 40 0.6007 0.00000 41 0.6890 0.00000 42 0.7542 0.00000 43 0.8810 0.00000 44 0.9892 0.00000 45 1.0339 0.00000 46 1.1469 0.00000 47 1.1661 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4471 2.00000 2 -20.3993 2.00000 3 -20.0980 2.00000 4 -19.6201 2.00000 5 -13.4891 2.00000 6 -12.9849 2.00000 7 -12.7984 2.00000 8 -12.6805 2.00000 9 -12.1416 2.00000 10 -11.4078 2.00000 11 -11.2294 2.00000 12 -10.7076 2.00000 13 -9.3892 2.00000 14 -9.2670 2.00000 15 -9.0498 2.00000 16 -8.8961 2.00000 17 -8.6669 2.00000 18 -8.4416 2.00000 19 -8.1472 2.00000 20 -8.0402 2.00000 21 -7.7967 2.00000 22 -7.6336 2.00000 23 -7.4076 2.00000 24 -7.3188 2.00000 25 -7.2709 2.00000 26 -7.2147 2.00000 27 -7.1546 2.00000 28 -6.9620 2.00000 29 -6.8019 2.00000 30 -5.7799 2.00001 31 -5.5028 2.01399 32 -5.2569 1.98558 33 -0.5800 -0.00000 34 -0.2090 -0.00000 35 -0.0052 -0.00000 36 0.1089 -0.00000 37 0.2225 -0.00000 38 0.4075 0.00000 39 0.5070 0.00000 40 0.6172 0.00000 41 0.6710 0.00000 42 0.8227 0.00000 43 0.8564 0.00000 44 0.9444 0.00000 45 1.0103 0.00000 46 1.0255 0.00000 47 1.0786 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002 -0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.953 total augmentation occupancy for first ion, spin component: 1 7.518 -3.440 -0.020 0.007 0.005 0.004 -0.004 -0.002 -3.440 1.652 0.029 -0.002 -0.001 -0.004 0.002 0.001 -0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006 0.007 -0.002 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.005 -0.001 0.023 0.055 2.351 -0.006 -0.034 -0.429 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.004 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.002 0.001 -0.006 -0.034 -0.429 0.002 0.010 0.086 ------------------------ 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 2139.27412 -223.40761 -231.90843 224.56531 -63.91904 16.12914 Hartree 2486.11944 487.68658 450.39553 127.35795 -51.78066 5.80611 E(xc) -230.18575 -230.90699 -230.79624 0.21134 -0.00415 0.12598 Local -5265.64990 -919.51217 -870.88664 -348.13964 117.50755 -16.19720 n-local 108.57174 106.83273 104.66335 1.32534 0.73331 0.25427 augment -20.33336 -20.07134 -20.96648 0.06300 0.16363 -0.28075 Kinetic 773.83427 790.52442 790.75917 -5.20247 -2.74530 -5.89454 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9001402 -3.3850954 -3.2704649 0.1808462 -0.0446514 -0.0569938 in kB -2.1511754 -2.5108903 -2.4258633 0.1341424 -0.0331201 -0.0422751 external PRESSURE = -2.3626430 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 ----------------------------------------------------------------------------------------------- 0.362E+02 0.218E+02 -.156E+02 -.361E+02 -.203E+02 0.158E+02 -.100E+00 -.142E+01 -.179E+00 0.160E-01 -.223E-02 -.564E-02 -.335E+02 -.112E+02 -.256E+02 0.324E+02 0.121E+02 0.244E+02 0.101E+01 -.948E+00 0.122E+01 -.139E-01 0.464E-02 0.514E-02 0.587E+02 0.366E+02 0.587E+02 -.519E+02 -.378E+02 -.509E+02 -.672E+01 0.128E+01 -.778E+01 -.103E-01 0.111E-01 0.171E-02 0.113E+02 -.918E+02 -.994E+02 -.119E+02 0.929E+02 0.102E+03 0.570E+00 -.110E+01 -.222E+01 0.748E-02 -.500E-03 -.469E-02 0.100E+03 -.644E+01 0.232E+02 -.103E+03 0.677E+01 -.233E+02 0.237E+01 -.324E+00 0.142E+00 -.112E-02 0.166E-03 -.238E-02 -.250E+02 0.135E+03 -.132E+02 0.255E+02 -.137E+03 0.134E+02 -.524E+00 0.206E+01 -.215E+00 0.339E-02 0.689E-03 -.778E-03 -.557E+02 0.252E+01 0.120E+03 0.557E+02 -.292E+01 -.122E+03 0.976E-02 0.398E+00 0.208E+01 -.338E-02 0.195E-02 0.699E-04 -.875E+02 -.598E+02 -.371E+02 0.894E+02 0.601E+02 0.375E+02 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-.260E+02 -.305E+02 0.161E+02 0.265E+02 0.260E+01 -.156E+01 -.451E+00 0.228E-05 0.141E-03 -.880E-04 -.123E+02 0.353E+01 -.447E+02 0.140E+02 -.326E+01 0.473E+02 -.169E+01 -.276E+00 -.249E+01 -.178E-04 0.243E-03 0.358E-04 0.827E+01 0.445E+02 -.132E+02 -.896E+01 -.475E+02 0.129E+02 0.676E+00 0.296E+01 0.376E+00 -.347E-03 0.422E-03 0.262E-03 0.329E+02 0.687E+02 0.421E+02 -.357E+02 -.746E+02 -.452E+02 0.280E+01 0.595E+01 0.309E+01 -.177E-03 0.198E-02 0.673E-03 0.499E+02 -.483E+02 0.144E+01 -.549E+02 0.535E+02 -.452E+00 0.500E+01 -.517E+01 -.984E+00 0.126E-02 -.139E-02 -.299E-03 ----------------------------------------------------------------------------------------------- 0.308E+02 -.452E+01 0.161E+02 -.426E-13 0.142E-13 0.100E-12 -.308E+02 0.450E+01 -.161E+02 0.210E-01 0.173E-01 -.146E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.82070 5.85590 6.26014 0.016537 -0.001488 -0.004443 11.65535 5.61386 6.57057 -0.013382 -0.001583 0.009953 9.39322 5.09652 4.97558 0.002939 0.012538 -0.003343 4.84633 7.23836 6.50837 0.018382 -0.013570 0.000062 2.09537 5.98538 5.97050 -0.000475 0.003562 0.000932 4.48264 4.23086 6.33355 0.004164 0.001015 0.001670 11.08662 5.39005 4.93354 -0.011481 0.000678 0.000219 13.19813 6.33785 6.93585 -0.004553 0.004594 -0.001335 10.69811 4.98008 7.89356 -0.005453 -0.004296 -0.002550 5.93349 7.48453 5.27278 0.027687 -0.005040 -0.003678 3.95469 8.42045 6.69043 0.013613 -0.000886 -0.004748 5.73301 7.00649 7.67995 0.008792 -0.004177 -0.003660 1.72990 7.43171 5.95253 0.003523 -0.002698 -0.005702 1.34196 5.28461 7.04945 -0.000880 -0.000628 -0.003512 1.72258 5.36483 4.66267 0.004269 -0.000878 -0.004738 5.40490 3.95276 5.19127 0.002579 0.002963 -0.004330 3.33349 3.27867 6.26382 0.008155 -0.000934 0.004402 5.23312 4.02669 7.60785 0.007965 0.000906 -0.001890 5.57873 7.72135 4.40048 0.007442 -0.000326 0.002172 11.48197 6.60825 4.16091 -0.000346 -0.000542 0.010188 11.68701 4.18052 4.29180 -0.009793 -0.003134 0.003478 13.94200 6.53937 5.65165 -0.008359 -0.006639 0.004320 13.99888 5.44399 7.82211 -0.006894 0.009714 0.009222 13.06321 7.66406 7.61487 -0.006479 0.002309 -0.007150 9.43346 5.74128 8.11404 -0.011144 -0.004455 -0.007285 11.55009 5.13020 9.11601 -0.019102 -0.002453 0.013189 10.37228 3.53447 7.70981 -0.008953 -0.000934 0.002388 9.00149 4.26937 4.53651 -0.009842 0.006285 -0.006247 8.69379 5.82319 5.10646 -0.008910 0.010099 0.002414 ----------------------------------------------------------------------------------- total drift: -0.003052 -0.002611 0.011853 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5130863611 eV energy without entropy= -134.5287871057 energy(sigma->0) = -134.51831994 d Force = 0.1363900E-02[ 0.130E-02, 0.143E-02] d Energy = 0.1386589E-02-0.227E-04 d Force =-0.1860676E+00[-0.188E+00,-0.184E+00] d Ewald =-0.1860682E+00 0.601E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.236E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.5427 eigenvalue spectrum of G is 24.8790 24.8790 9.8178 5.1316 5.1316 1.9527 2.9121 2.4267 0.6420 0.6420 0.9609 0.9609 0.6249 1.0898 1.0898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2197158E-03 (-0.1499993E-02) number of electron 64.0000017 magnetization augmentation part 0.4908743 magnetization free energy = -0.134513304359E+03 energy without entropy= -0.134529018470E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 2) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2324530E-04 (-0.2980057E-04) number of electron 64.0000017 magnetization augmentation part 0.4909661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0034 1.0034 free energy = -0.134513327604E+03 energy without entropy= -0.134529021124E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 94( 3) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1431981E-05 (-0.5425269E-06) number of electron 64.0000017 magnetization augmentation part 0.4909661 magnetization free energy = -0.134513326172E+03 energy without entropy= -0.134529024036E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3357 2 -71.9500 3 -72.2245 4 -93.2316 5 -92.9064 6 -93.0057 7 -92.7688 8 -92.6950 9 -92.6252 10 -80.0816 11 -40.1012 12 -40.0500 13 -40.1521 14 -40.0077 15 -40.0204 16 -40.1250 17 -40.2588 18 -40.1518 19 -44.4205 20 -39.6803 21 -39.7074 22 -39.9854 23 -39.8306 24 -39.8154 25 -39.7423 26 -39.7922 27 -39.7842 28 -42.9259 29 -42.8334 E-fermi : -5.0953 XC(G=0): -1.8738 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4481 2.00000 2 -20.3995 2.00000 3 -20.0968 2.00000 4 -19.6203 2.00000 5 -13.4896 2.00000 6 -12.9849 2.00000 7 -12.7986 2.00000 8 -12.6809 2.00000 9 -12.1416 2.00000 10 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-8.8964 2.00000 17 -8.6674 2.00000 18 -8.4415 2.00000 19 -8.1477 2.00000 20 -8.0407 2.00000 21 -7.7966 2.00000 22 -7.6335 2.00000 23 -7.4080 2.00000 24 -7.3192 2.00000 25 -7.2707 2.00000 26 -7.2151 2.00000 27 -7.1547 2.00000 28 -6.9616 2.00000 29 -6.8032 2.00000 30 -5.7795 2.00001 31 -5.5035 2.01398 32 -5.2575 1.98560 33 -0.5804 -0.00000 34 -0.2094 -0.00000 35 -0.0053 -0.00000 36 0.1088 -0.00000 37 0.2221 -0.00000 38 0.4084 0.00000 39 0.5063 0.00000 40 0.6165 0.00000 41 0.6709 0.00000 42 0.8238 0.00000 43 0.8560 0.00000 44 0.9438 0.00000 45 1.0099 0.00000 46 1.0253 0.00000 47 1.0782 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.856 0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002 -0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.835 -0.021 -0.000 -0.000 -0.001 -0.014 -9.856 -0.002 -0.021 -12.952 total augmentation occupancy for first ion, spin component: 1 7.517 -3.440 -0.020 0.005 0.009 0.004 -0.003 -0.003 -3.440 1.651 0.029 0.000 -0.004 -0.004 0.002 0.002 -0.020 0.029 2.362 0.013 0.023 -0.433 -0.008 -0.006 0.005 0.000 0.013 2.059 0.055 -0.008 -0.244 -0.034 0.009 -0.004 0.023 0.055 2.351 -0.006 -0.034 -0.429 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.003 0.002 -0.006 -0.034 -0.429 0.002 0.010 0.086 ------------------------ 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 2139.27223 -223.53913 -231.73306 224.36715 -64.06418 16.21409 Hartree 2486.18366 487.63983 450.50748 127.21697 -51.88915 5.84249 E(xc) -230.18233 -230.90445 -230.79241 0.21102 -0.00441 0.12644 Local -5265.70443 -919.33382 -871.15361 -347.80883 117.75419 -16.29944 n-local 108.57019 106.83810 104.66740 1.32644 0.73686 0.25472 augment -20.33043 -20.06876 -20.96401 0.06353 0.16433 -0.28122 Kinetic 773.84366 790.55071 790.75145 -5.18818 -2.73742 -5.91362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8781726 -3.3482440 -3.2474715 0.1880941 -0.0397748 -0.0565522 in kB -2.1348809 -2.4835559 -2.4088080 0.1395185 -0.0295029 -0.0419475 external PRESSURE = -2.3424149 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 ----------------------------------------------------------------------------------------------- 0.362E+02 0.218E+02 -.157E+02 -.361E+02 -.203E+02 0.159E+02 -.893E-01 -.142E+01 -.196E+00 -.561E-02 0.607E-02 -.552E-02 -.336E+02 -.111E+02 -.257E+02 0.325E+02 0.121E+02 0.245E+02 0.100E+01 -.940E+00 0.122E+01 0.883E-02 0.566E-02 -.495E-02 0.587E+02 0.366E+02 0.587E+02 -.520E+02 -.379E+02 -.508E+02 -.673E+01 0.130E+01 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0.310E+01 0.923E-03 -.451E-03 -.118E-02 0.499E+02 -.483E+02 0.148E+01 -.549E+02 0.534E+02 -.500E+00 0.500E+01 -.517E+01 -.979E+00 0.139E-03 0.152E-03 -.132E-02 ----------------------------------------------------------------------------------------------- 0.308E+02 -.456E+01 0.162E+02 -.426E-13 -.711E-14 -.134E-12 -.308E+02 0.453E+01 -.161E+02 0.373E-03 0.252E-01 -.127E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.82100 5.85561 6.26050 0.024218 -0.001114 -0.004821 11.65501 5.61360 6.57087 -0.011239 0.000660 0.010417 9.39289 5.09691 4.97621 -0.012433 0.016977 -0.004143 4.84699 7.23805 6.50828 0.017241 -0.014551 -0.005614 2.09575 5.98530 5.97034 -0.002573 0.001437 0.003024 4.48329 4.23062 6.33355 0.006503 0.004482 0.002042 11.08631 5.39017 4.93386 -0.011730 0.000120 -0.001571 13.19771 6.33805 6.93612 -0.005428 -0.000072 0.001769 10.69752 4.97985 7.89344 -0.008715 -0.001977 0.003155 5.93382 7.48406 5.27218 0.025638 -0.002837 -0.014100 3.95565 8.42029 6.69014 0.012821 0.000233 -0.004239 5.73398 7.00630 7.67954 0.010009 -0.005053 -0.002786 1.73047 7.43166 5.95235 0.003494 -0.002521 -0.006008 1.34169 5.28466 7.04914 0.000583 0.000101 -0.005206 1.72327 5.36487 4.66243 0.003946 -0.001403 -0.005681 5.40541 3.95281 5.19098 0.001776 0.003104 -0.003100 3.33437 3.27844 6.26402 0.006194 -0.003545 0.004513 5.23420 4.02672 7.60768 0.007755 0.000567 -0.002596 5.57891 7.72155 4.39995 0.011710 -0.003791 0.014360 11.48186 6.60830 4.16129 -0.000060 -0.000032 0.010135 11.68604 4.18038 4.29205 -0.009140 -0.003327 0.003227 13.94196 6.53877 5.65228 -0.007327 -0.005747 0.001148 13.99845 5.44496 7.82330 -0.008320 0.009880 0.008762 13.06240 7.66437 7.61443 -0.007363 0.005199 -0.006125 9.43257 5.74075 8.11347 -0.010798 -0.004627 -0.007412 11.54882 5.13017 9.11659 -0.020678 -0.002886 0.010308 10.37181 3.53432 7.70969 -0.009377 -0.002624 0.002256 9.00112 4.27024 4.53589 -0.007267 0.011327 -0.003143 8.69327 5.82384 5.10649 0.000560 0.002022 0.001430 ----------------------------------------------------------------------------------- total drift: 0.002829 -0.001091 0.009251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5133261722 eV energy without entropy= -134.5290240360 energy(sigma->0) = -134.51855879 d Force = 0.2378968E-03[ 0.235E-03, 0.241E-03] d Energy = 0.2398111E-03-0.191E-05 d Force =-0.4195812E-01[-0.418E-01,-0.421E-01] d Ewald =-0.4195809E-01-0.300E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.276E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.7502 eigenvalue spectrum of G is 25.2905 25.2905 10.0272 6.4829 6.4829 1.7508 1.7508 2.3757 2.3757 1.3995 1.3995 0.6779 0.6779 0.1691 0.1019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.4516523E-03 (-0.6467247E-02) number of electron 64.0000017 magnetization augmentation part 0.4908014 magnetization free energy = -0.134513779256E+03 energy without entropy= -0.134529496186E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 2) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.9128501E-04 (-0.1232226E-03) number of electron 64.0000017 magnetization augmentation part 0.4909700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0070 1.0070 free energy = -0.134513870541E+03 energy without entropy= -0.134529563530E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 3) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) : 0.1211319E-04 (-0.2356361E-05) number of electron 64.0000017 magnetization augmentation part 0.4910137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7065 1.0187 2.3942 free energy = -0.134513858428E+03 energy without entropy= -0.134529573786E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 95( 4) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) : 0.2102438E-05 (-0.3963399E-05) number of electron 64.0000017 magnetization augmentation part 0.4910137 magnetization free energy = -0.134513856326E+03 energy without entropy= -0.134529620866E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3364 2 -71.9508 3 -72.2222 4 -93.2320 5 -92.9074 6 -93.0054 7 -92.7694 8 -92.6954 9 -92.6244 10 -80.0781 11 -40.1030 12 -40.0499 13 -40.1527 14 -40.0091 15 -40.0206 16 -40.1238 17 -40.2594 18 -40.1512 19 -44.4200 20 -39.6817 21 -39.7086 22 -39.9871 23 -39.8308 24 -39.8144 25 -39.7405 26 -39.7921 27 -39.7822 28 -42.9259 29 -42.8307 E-fermi : -5.0957 XC(G=0): -1.8750 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4464 2.00000 2 -20.3987 2.00000 3 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---------------------------------------- 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 2139.06774 -223.55616 -231.41364 224.01387 -64.17358 16.37578 Hartree 2486.03542 487.67895 450.68947 126.95671 -51.99441 5.93718 E(xc) -230.18282 -230.90410 -230.79180 0.21077 -0.00435 0.12687 Local -5265.36932 -919.37220 -871.62742 -347.21130 117.97606 -16.54044 n-local 108.56375 106.83072 104.67134 1.32903 0.74004 0.25004 augment -20.33122 -20.06921 -20.96515 0.06396 0.16409 -0.28149 Kinetic 773.82888 790.56233 790.71245 -5.17764 -2.75182 -5.93332 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9182705 -3.3603732 -3.2554618 0.1853907 -0.0439727 -0.0653695 in kB -2.1646235 -2.4925527 -2.4147348 0.1375133 -0.0326167 -0.0484878 external PRESSURE = -2.3573037 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 ----------------------------------------------------------------------------------------------- 0.363E+02 0.218E+02 -.157E+02 -.362E+02 -.203E+02 0.159E+02 -.945E-01 -.141E+01 -.199E+00 0.901E-02 -.185E-02 -.195E-02 -.337E+02 -.111E+02 -.257E+02 0.326E+02 0.121E+02 0.245E+02 0.101E+01 -.938E+00 0.121E+01 -.743E-02 0.290E-02 0.337E-02 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10.69594 4.97959 7.89344 -0.012397 -0.002976 0.005691 5.93506 7.48373 5.27143 0.019424 -0.002504 -0.005725 3.95734 8.41997 6.68985 0.012279 0.000727 -0.003594 5.73590 7.00602 7.67890 0.009578 -0.005279 -0.003167 1.73206 7.43162 5.95201 0.003718 -0.002647 -0.005891 1.34240 5.28456 7.04839 0.001217 -0.000049 -0.004903 1.72492 5.36501 4.66179 0.004098 -0.001591 -0.005393 5.40646 3.95222 5.19057 0.001471 0.003364 -0.002493 3.33581 3.27815 6.26450 0.006079 -0.003962 0.004625 5.23614 4.02676 7.60733 0.008095 0.000242 -0.002174 5.57999 7.72149 4.39938 0.010616 -0.002994 0.011634 11.48151 6.60818 4.16152 0.001259 0.000427 0.009932 11.68427 4.18012 4.29258 -0.008002 -0.002955 0.003012 13.94201 6.53725 5.65385 -0.006737 -0.005437 -0.000672 13.99620 5.44638 7.82628 -0.008228 0.009588 0.007603 13.06051 7.66546 7.61357 -0.006641 0.005874 -0.006115 9.43048 5.73971 8.11292 -0.010240 -0.003886 -0.007182 11.54655 5.13029 9.11706 -0.020130 -0.002984 0.009561 10.37100 3.53387 7.70945 -0.008440 -0.002261 0.002538 8.99992 4.27190 4.53461 -0.006620 0.011820 -0.002618 8.69231 5.82485 5.10674 -0.000902 0.004132 0.002099 ----------------------------------------------------------------------------------- total drift: -0.009034 0.001822 0.007921 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5138563259 eV energy without entropy= -134.5296208664 energy(sigma->0) = -134.51911117 d Force = 0.5210941E-03[ 0.505E-03, 0.537E-03] d Energy = 0.5301536E-03-0.906E-05 d Force =-0.9790813E-01[-0.981E-01,-0.978E-01] d Ewald =-0.9790797E-01-0.156E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.238E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.3851 eigenvalue spectrum of G is 30.0494 30.0494 10.3250 7.5095 7.5095 2.2381 2.2381 0.8516 0.8516 1.3795 1.3795 0.1309 0.0501 0.6071 0.6071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.1585327E-02 (-0.3854684E-01) number of electron 64.0000016 magnetization augmentation part 0.4913738 magnetization free energy = -0.134512273102E+03 energy without entropy= -0.134527943156E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 2) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.5765521E-03 (-0.7524107E-03) number of electron 64.0000015 magnetization augmentation part 0.4910567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.134512849654E+03 energy without entropy= -0.134528592905E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 3) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.6932171E-04 (-0.1456813E-04) number of electron 64.0000015 magnetization augmentation part 0.4909553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6549 1.0264 2.2833 free energy = -0.134512780332E+03 energy without entropy= -0.134528500165E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 4) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) : 0.2320467E-04 (-0.2304950E-04) number of electron 64.0000015 magnetization augmentation part 0.4912305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.2516 1.0340 0.8218 free energy = -0.134512757127E+03 energy without entropy= -0.134528366416E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 96( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2175705E-05 (-0.5460550E-05) number of electron 64.0000015 magnetization augmentation part 0.4912305 magnetization free energy = -0.134512759303E+03 energy without entropy= -0.134528370615E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3353 2 -71.9485 3 -72.2263 4 -93.2311 5 -92.9067 6 -93.0061 7 -92.7677 8 -92.6935 9 -92.6254 10 -80.0832 11 -40.1018 12 -40.0499 13 -40.1517 14 -40.0079 15 -40.0212 16 -40.1267 17 -40.2568 18 -40.1536 19 -44.4193 20 -39.6805 21 -39.7062 22 -39.9859 23 -39.8319 24 -39.8155 25 -39.7430 26 -39.7933 27 -39.7838 28 -42.9306 29 -42.8329 E-fermi : -5.0940 XC(G=0): -1.8791 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4482 2.00000 2 -20.4007 2.00000 3 -20.0970 2.00000 4 -19.6197 2.00000 5 -13.4903 2.00000 6 -12.9858 2.00000 7 -12.7984 2.00000 8 -12.6815 2.00000 9 -12.1418 2.00000 10 -11.4090 2.00000 11 -11.2312 2.00000 12 -10.7081 2.00000 13 -9.3915 2.00000 14 -9.2683 2.00000 15 -9.0505 2.00000 16 -8.8959 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----------------------------------------------------------------------------------------------- 0.308E+02 -.451E+01 0.160E+02 -.711E-13 -.853E-13 0.127E-13 -.307E+02 0.452E+01 -.160E+02 -.161E-01 -.141E-01 -.151E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.81867 5.85574 6.26107 0.027491 -0.001152 -0.006038 11.65710 5.61275 6.57075 -0.015495 0.000330 0.017229 9.39478 5.09697 4.97463 -0.024427 0.032050 0.002488 4.84487 7.23787 6.50892 0.018211 -0.012788 -0.006565 2.09347 5.98516 5.97052 -0.001197 0.005733 0.003704 4.48215 4.23117 6.33373 -0.007071 0.001130 -0.002975 11.08766 5.39022 4.93378 -0.000764 -0.001192 -0.001867 13.19982 6.33746 6.93517 -0.009335 0.003048 0.001345 10.69928 4.97983 7.89375 -0.001706 -0.002695 -0.000331 5.93170 7.48393 5.27296 0.030592 -0.003287 -0.016421 3.95453 8.42080 6.69008 0.009236 0.000958 -0.001918 5.73191 7.00597 7.68019 0.008501 -0.005544 -0.003441 1.72804 7.43160 5.95192 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0.006579 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5127593029 eV energy without entropy= -134.5283706148 energy(sigma->0) = -134.51796307 d Force =-0.1092639E-02[-0.117E-02,-0.102E-02] d Energy =-0.1097023E-02 0.438E-05 d Force = 0.1915086E+00[ 0.191E+00, 0.192E+00] d Ewald = 0.1915082E+00 0.341E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.377E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 6.5411 eigenvalue spectrum of G is 28.6096 28.6096 9.4442 7.4971 7.5530 7.5530 2.0074 2.0074 1.2829 1.2829 0.5824 0.5824 0.6298 0.2376 0.2376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9951338E-03 (-0.6803702E-01) number of electron 64.0000015 magnetization augmentation part 0.4907353 magnetization free energy = -0.134513752261E+03 energy without entropy= -0.134529246989E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.9253913E-03 (-0.1275333E-02) number of electron 64.0000015 magnetization augmentation part 0.4913833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 1.0020 free energy = -0.134514677652E+03 energy without entropy= -0.134530080517E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 3) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.1471561E-03 (-0.2532184E-04) number of electron 64.0000015 magnetization augmentation part 0.4914458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6824 1.0186 2.3463 free energy = -0.134514530496E+03 energy without entropy= -0.134530001948E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 4) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.3742000E-04 (-0.4147132E-04) number of electron 64.0000015 magnetization augmentation part 0.4910249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.2734 0.9988 0.8625 free energy = -0.134514493076E+03 energy without entropy= -0.134530123618E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 97( 5) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9360438E-06 (-0.8288271E-05) number of electron 64.0000015 magnetization augmentation part 0.4910249 magnetization free energy = -0.134514494012E+03 energy without entropy= -0.134530098929E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3374 2 -71.9511 3 -72.2233 4 -93.2303 5 -92.9076 6 -93.0067 7 -92.7689 8 -92.6941 9 -92.6251 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-0.005161 -0.002840 11.65292 5.61282 6.57254 -0.012143 0.001722 0.008729 9.39110 5.10048 4.97310 -0.013831 0.029616 0.006545 4.84971 7.23668 6.50797 0.008647 -0.008416 -0.003756 2.09786 5.98451 5.96838 0.000996 0.005136 0.000938 4.48716 4.23037 6.33325 -0.005000 0.007778 0.006073 11.08427 5.39109 4.93474 0.002540 -0.004412 0.001680 13.19509 6.33826 6.93837 -0.004264 -0.002970 0.003094 10.69401 4.97885 7.89410 -0.007209 -0.003594 0.001190 5.93526 7.48376 5.27151 0.033217 -0.005511 -0.020944 3.95986 8.41980 6.68982 0.007841 0.000585 0.000495 5.73795 7.00446 7.67819 0.007806 -0.006900 -0.001958 1.73322 7.43107 5.94979 0.003708 -0.003102 -0.005405 1.34165 5.28446 7.04621 0.003449 -0.000213 -0.006124 1.72651 5.36463 4.65973 0.005223 -0.002037 -0.003224 5.40800 3.95228 5.18992 0.003828 0.003326 -0.004645 3.33835 3.27763 6.26547 0.009400 -0.003380 0.004450 5.23896 4.02813 7.60701 0.009491 -0.000209 -0.002316 5.58049 7.72228 4.39942 0.010280 -0.003984 0.015132 11.48260 6.60898 4.16348 0.001985 0.000541 0.009144 11.68270 4.17993 4.29387 -0.009197 0.000590 0.002350 13.94184 6.53559 5.65568 -0.007013 -0.005436 -0.002394 13.99521 5.44851 7.82951 -0.009658 0.006453 0.007463 13.05918 7.66606 7.61324 -0.008641 0.009204 -0.005940 9.42764 5.73781 8.11163 -0.011843 -0.001296 -0.007263 11.54210 5.12946 9.11941 -0.018406 -0.002371 0.007726 10.36953 3.53309 7.70920 -0.008018 -0.002862 0.002727 8.99930 4.27323 4.53515 -0.016228 -0.007373 -0.012222 8.69115 5.82653 5.10618 -0.000593 0.004277 0.001297 ----------------------------------------------------------------------------------- total drift: -0.006698 0.005621 0.010604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5144940121 eV energy without entropy= -134.5300989294 energy(sigma->0) = -134.51969565 d Force = 0.1712129E-02[ 0.162E-02, 0.180E-02] d Energy = 0.1734709E-02-0.226E-04 d Force =-0.1806961E+00[-0.182E+00,-0.179E+00] d Ewald =-0.1806964E+00 0.290E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.323E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 5.8328 eigenvalue spectrum of G is 23.5958 23.5958 8.8991 8.8991 4.5124 5.1190 5.1190 1.8377 1.8377 1.3315 0.6213 0.6848 0.6848 0.3769 0.3769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6426175E-03 (-0.1826082E-01) number of electron 64.0000015 magnetization augmentation part 0.4907445 magnetization free energy = -0.134515135694E+03 energy without entropy= -0.134530714681E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.2465029E-03 (-0.3397971E-03) number of electron 64.0000015 magnetization augmentation part 0.4911487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 1.0317 free energy = -0.134515382197E+03 energy without entropy= -0.134530874188E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3583568E-04 (-0.6582628E-05) number of electron 64.0000015 magnetization augmentation part 0.4911950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7044 1.0242 2.3847 free energy = -0.134515346361E+03 energy without entropy= -0.134530868315E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.6950201E-05 (-0.1096653E-04) number of electron 64.0000015 magnetization augmentation part 0.4909804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 2.3017 0.9961 0.8382 free energy = -0.134515339411E+03 energy without entropy= -0.134530951593E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 98( 5) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6455602E-06 (-0.1952109E-05) number of electron 64.0000015 magnetization augmentation part 0.4909804 magnetization free energy = -0.134515340056E+03 energy without entropy= -0.134530941643E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3381 2 -71.9509 3 -72.2246 4 -93.2313 5 -92.9082 6 -93.0070 7 -92.7684 8 -92.6950 9 -92.6250 10 -80.0788 11 -40.1021 12 -40.0507 13 -40.1517 14 -40.0095 15 -40.0200 16 -40.1265 17 -40.2578 18 -40.1537 19 -44.4191 20 -39.6800 21 -39.7061 22 -39.9849 23 -39.8303 24 -39.8125 25 -39.7417 26 -39.7942 27 -39.7810 28 -42.9304 29 -42.8309 E-fermi : -5.0946 XC(G=0): -1.8732 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 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------------------------ 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 2138.46555 -223.68846 -230.56728 223.09648 -64.79060 17.05125 Hartree 2485.38043 487.62317 451.47585 126.20542 -52.46753 6.29164 E(xc) -230.18310 -230.90127 -230.78894 0.20999 -0.00467 0.12753 Local -5264.10687 -919.19403 -873.26205 -345.54671 119.05982 -17.55848 n-local 108.59533 106.81602 104.66072 1.33807 0.74363 0.26415 augment -20.33185 -20.06885 -20.96342 0.06344 0.16503 -0.28229 Kinetic 773.77628 790.58838 790.69884 -5.17841 -2.74779 -5.97638 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9349412 -3.3557415 -3.2769863 0.1882784 -0.0421083 -0.0825712 in kB -2.1769890 -2.4891171 -2.4307005 0.1396553 -0.0312338 -0.0612471 external PRESSURE = -2.3656022 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 ----------------------------------------------------------------------------------------------- 0.366E+02 0.219E+02 -.160E+02 -.366E+02 -.204E+02 0.162E+02 -.599E-01 -.141E+01 -.235E+00 0.940E-02 -.221E-02 -.787E-04 -.339E+02 -.109E+02 -.258E+02 0.329E+02 0.118E+02 0.246E+02 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0.007762 10.36821 3.53220 7.70874 -0.008130 -0.002413 0.003103 8.99723 4.27596 4.53256 -0.010919 0.005379 -0.005330 8.68956 5.82844 5.10661 0.004559 -0.000660 0.000493 ----------------------------------------------------------------------------------- total drift: -0.010538 0.007456 0.014383 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5153400562 eV energy without entropy= -134.5309416432 energy(sigma->0) = -134.52054059 d Force = 0.8150410E-03[ 0.781E-03, 0.849E-03] d Energy = 0.8460441E-03-0.310E-04 d Force =-0.1226841E+00[-0.122E+00,-0.123E+00] d Ewald =-0.1226836E+00-0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.302E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 7.6355 eigenvalue spectrum of G is 31.5445 31.5445 15.3186 15.3186 5.0405 5.0405 3.3604 0.7463 0.5458 0.5458 1.6392 1.6392 0.9285 0.7855 0.5351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.6871591E-03 (-0.2649302E-01) number of electron 64.0000017 magnetization augmentation part 0.4908756 magnetization free energy = -0.134516026570E+03 energy without entropy= -0.134531514253E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 2) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3678486E-03 (-0.4976990E-03) number of electron 64.0000017 magnetization augmentation part 0.4912623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9921 0.9921 free energy = -0.134516394418E+03 energy without entropy= -0.134531834350E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 3) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.5437896E-04 (-0.9758187E-05) number of electron 64.0000017 magnetization augmentation part 0.4912845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6768 1.0112 2.3424 free energy = -0.134516340039E+03 energy without entropy= -0.134531833470E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1048566E-04 (-0.1736264E-04) number of electron 64.0000017 magnetization augmentation part 0.4910102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 2.2697 0.9735 0.8222 free energy = -0.134516329554E+03 energy without entropy= -0.134531935438E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 99( 5) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) :-0.6489099E-06 (-0.3468395E-05) number of electron 64.0000017 magnetization augmentation part 0.4910102 magnetization free energy = -0.134516330203E+03 energy without entropy= -0.134531916783E+03 -------------------------------------------------------------------------------------------------------- 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 -72.3390 2 -71.9516 3 -72.2241 4 -93.2310 5 -92.9097 6 -93.0070 7 -92.7688 8 -92.6946 9 -92.6250 10 -80.0782 11 -40.1019 12 -40.0514 13 -40.1521 14 -40.0108 15 -40.0215 16 -40.1263 17 -40.2576 18 -40.1537 19 -44.4178 20 -39.6810 21 -39.7059 22 -39.9860 23 -39.8303 24 -39.8097 25 -39.7413 26 -39.7950 27 -39.7811 28 -42.9335 29 -42.8306 E-fermi : -5.0940 XC(G=0): -1.8729 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4461 2.00000 2 -20.4003 2.00000 3 -20.0975 2.00000 4 -19.6188 2.00000 5 -13.4901 2.00000 6 -12.9867 2.00000 7 -12.7974 2.00000 8 -12.6807 2.00000 9 -12.1415 2.00000 10 -11.4113 2.00000 11 -11.2302 2.00000 12 -10.7079 2.00000 13 -9.3910 2.00000 14 -9.2680 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0.008096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5163302027 eV energy without entropy= -134.5319167835 energy(sigma->0) = -134.52152573 d Force = 0.9588156E-03[ 0.962E-03, 0.956E-03] d Energy = 0.9901465E-03-0.313E-04 d Force =-0.5811156E-01[-0.582E-01,-0.580E-01] d Ewald =-0.5811171E-01 0.154E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.369E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.1855 eigenvalue spectrum of G is 34.5672 34.5672 14.9384 14.9384 3.6775 4.8715 4.8715 3.6479 0.7832 0.5332 0.5332 0.4900 1.6815 1.6815 1.0009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3436022E-03 (-0.3917866E-02) number of electron 64.0000018 magnetization augmentation part 0.4909846 magnetization free energy = -0.134516673156E+03 energy without entropy= -0.134532213594E+03 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 100( 2) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.5860098E-04 (-0.7686661E-04) number of electron 64.0000018 magnetization augmentation part 0.4911928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.0050 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1.0804 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 13.788 16.554 -0.000 -0.000 -0.000 0.001 -0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 -0.000 -0.000 -0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.003 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.003 -9.781 -0.014 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.014 -9.857 0.001 0.001 -9.858 -0.003 -0.001 -12.955 -0.005 -0.002 -0.000 -0.000 -0.003 -9.781 -0.014 -0.005 -12.836 -0.021 -0.000 -0.000 -0.001 -0.014 -9.857 -0.002 -0.021 -12.953 total augmentation occupancy for first ion, spin component: 1 7.515 -3.438 -0.020 0.005 0.010 0.004 -0.003 -0.004 -3.438 1.650 0.029 0.000 -0.005 -0.004 0.002 0.003 -0.020 0.029 2.361 0.012 0.023 -0.433 -0.008 -0.006 0.005 0.000 0.012 2.058 0.055 -0.008 -0.244 -0.034 0.010 -0.005 0.023 0.055 2.351 -0.006 -0.034 -0.429 0.004 -0.004 -0.433 -0.008 -0.006 0.087 0.002 0.002 -0.003 0.002 -0.008 -0.244 -0.034 0.002 0.034 0.010 -0.004 0.003 -0.006 -0.034 -0.429 0.002 0.010 0.086 ------------------------ 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 2137.69815 -223.55447 -229.82878 222.28929 -65.14518 17.66115 Hartree 2484.69585 487.75162 452.17165 125.49845 -52.79436 6.64129 E(xc) -230.18165 -230.89902 -230.78548 0.20936 -0.00425 0.12855 Local -5262.63434 -919.45691 -874.67356 -344.02689 119.76877 -18.49498 n-local 108.59204 106.80061 104.63590 1.34835 0.74221 0.27626 augment -20.32928 -20.06567 -20.95998 0.06255 0.16467 -0.28304 Kinetic 773.75560 790.63242 790.69672 -5.18201 -2.77255 -6.01105 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9343461 -3.3221211 -3.2742580 0.1991072 -0.0406863 -0.0818268 in kB -2.1765476 -2.4641792 -2.4286768 0.1476875 -0.0301790 -0.0606950 external PRESSURE = -2.3564679 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 ----------------------------------------------------------------------------------------------- 0.369E+02 0.219E+02 -.160E+02 -.369E+02 -.205E+02 0.163E+02 -.445E-01 -.141E+01 -.242E+00 -.201E-01 0.364E-02 0.280E-02 -.341E+02 -.108E+02 -.258E+02 0.331E+02 0.117E+02 0.246E+02 0.958E+00 -.907E+00 0.123E+01 0.182E-01 -.992E-03 -.692E-02 0.581E+02 0.360E+02 0.592E+02 -.514E+02 -.372E+02 -.516E+02 -.671E+01 0.126E+01 -.766E+01 0.162E-01 -.138E-01 -.890E-03 0.116E+02 -.917E+02 -.996E+02 -.121E+02 0.928E+02 0.102E+03 0.560E+00 -.113E+01 -.221E+01 -.564E-02 0.161E-02 0.205E-02 0.101E+03 -.631E+01 0.233E+02 -.103E+03 0.667E+01 -.235E+02 0.238E+01 -.355E+00 0.174E+00 -.218E-02 -.445E-04 0.275E-02 -.247E+02 0.135E+03 -.133E+02 0.252E+02 -.137E+03 0.135E+02 -.517E+00 0.207E+01 -.220E+00 -.572E-02 0.817E-04 0.580E-03 -.564E+02 0.254E+01 0.120E+03 0.564E+02 -.296E+01 -.122E+03 0.441E-01 0.416E+00 0.210E+01 0.532E-02 -.904E-03 -.670E-03 -.878E+02 -.597E+02 -.373E+02 0.897E+02 0.601E+02 0.377E+02 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0.322E-03 -.139E-03 0.211E+02 0.408E+02 -.142E+00 -.234E+02 -.428E+02 0.217E-01 0.234E+01 0.200E+01 0.126E+00 -.167E-02 0.707E-03 -.313E-03 -.155E+02 0.225E+02 -.359E+02 0.171E+02 -.229E+02 0.386E+02 -.156E+01 0.421E+00 -.263E+01 -.225E-02 -.103E-03 0.683E-03 0.241E+02 -.358E+02 0.962E+02 -.269E+02 0.379E+02 -.104E+03 0.278E+01 -.205E+01 0.750E+01 -.227E-02 0.668E-03 -.816E-03 -.121E+02 -.332E+02 0.359E+02 0.130E+02 0.357E+02 -.375E+02 -.814E+00 -.248E+01 0.160E+01 0.946E-03 -.286E-03 -.269E-03 -.204E+02 0.360E+02 0.308E+02 0.216E+02 -.385E+02 -.321E+02 -.124E+01 0.248E+01 0.131E+01 0.174E-02 0.493E-03 -.456E-03 -.199E+02 -.132E+02 0.274E+02 0.214E+02 0.136E+02 -.300E+02 -.152E+01 -.408E+00 0.258E+01 0.422E-03 0.660E-03 -.641E-03 -.226E+02 0.170E+02 -.292E+02 0.243E+02 -.188E+02 0.310E+02 -.165E+01 0.182E+01 -.186E+01 0.214E-02 -.884E-03 -.291E-02 -.437E+01 -.408E+02 -.212E+02 0.408E+01 0.435E+02 0.225E+02 0.275E+00 -.271E+01 -.136E+01 0.202E-02 -.112E-02 0.211E-03 0.279E+02 -.144E+02 -.260E+02 -.305E+02 0.159E+02 0.264E+02 0.261E+01 -.155E+01 -.438E+00 0.184E-02 0.124E-02 0.712E-03 -.122E+02 0.347E+01 -.448E+02 0.139E+02 -.320E+01 0.473E+02 -.168E+01 -.281E+00 -.250E+01 0.214E-02 0.111E-05 -.502E-03 0.813E+01 0.446E+02 -.131E+02 -.881E+01 -.476E+02 0.128E+02 0.665E+00 0.296E+01 0.381E+00 0.136E-02 0.786E-04 0.129E-03 0.329E+02 0.685E+02 0.424E+02 -.357E+02 -.745E+02 -.455E+02 0.280E+01 0.594E+01 0.311E+01 0.186E-02 -.209E-02 -.165E-03 0.496E+02 -.483E+02 0.124E+01 -.546E+02 0.534E+02 -.227E+00 0.500E+01 -.516E+01 -.101E+01 0.704E-04 0.390E-03 0.813E-04 ----------------------------------------------------------------------------------------------- 0.307E+02 -.450E+01 0.159E+02 -.213E-13 -.711E-14 -.162E-13 -.307E+02 0.450E+01 -.159E+02 -.876E-02 -.832E-02 0.953E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.82868 5.85343 6.25975 0.027524 -0.005755 -0.003894 11.64773 5.61272 6.57496 -0.021816 -0.000865 0.010107 9.38612 5.10493 4.97216 -0.028151 0.035961 0.009001 4.85576 7.23518 6.50657 0.013481 -0.009210 -0.005594 2.10381 5.98368 5.96552 0.002072 0.004318 0.000449 4.49407 4.22948 6.33306 -0.005513 0.004854 0.005679 11.07975 5.39204 4.93642 0.012210 -0.000536 0.004490 13.18918 6.33914 6.94276 -0.002657 0.001622 0.004655 10.68670 4.97707 7.89449 0.000626 -0.006650 0.001396 5.93986 7.48325 5.26887 0.032961 -0.005484 -0.029328 3.96674 8.41858 6.68971 0.005740 0.001516 0.001489 5.74626 7.00238 7.67499 0.005885 -0.007508 -0.001340 1.74029 7.43046 5.94701 0.002654 -0.001958 -0.006212 1.34466 5.28378 7.04163 0.004674 0.000196 -0.006380 1.73429 5.36483 4.65600 0.004650 -0.002880 -0.004970 5.41298 3.95009 5.18826 0.002282 0.005653 -0.002791 3.34574 3.27601 6.26813 0.008636 -0.003750 0.005138 5.24846 4.02903 7.60559 0.008998 0.000735 -0.002870 5.58417 7.72258 4.39732 0.012701 -0.005587 0.022812 11.48231 6.60886 4.16543 0.001572 0.000040 0.010634 11.67536 4.17905 4.29660 -0.008543 0.000510 0.000876 13.94223 6.52841 5.66265 -0.009576 -0.004177 -0.003639 13.98509 5.45486 7.84333 -0.011195 0.005731 0.005623 13.05100 7.67118 7.60939 -0.008883 0.006404 -0.008442 9.41779 5.73291 8.10884 -0.010358 -0.001162 -0.008155 11.53089 5.12952 9.12217 -0.018775 -0.002549 0.007822 10.36580 3.53081 7.70821 -0.009982 -0.004785 0.003011 8.99392 4.27982 4.53032 -0.016983 -0.002634 -0.008837 8.68687 5.83154 5.10693 0.005767 -0.002049 -0.000732 ----------------------------------------------------------------------------------- total drift: 0.014353 -0.005501 0.008968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5167244500 eV energy without entropy= -134.5322514507 energy(sigma->0) = -134.52190012 d Force = 0.3949809E-03[ 0.402E-03, 0.388E-03] d Energy = 0.3942473E-03 0.734E-06 d Force =-0.4697447E-01[-0.471E-01,-0.469E-01] d Ewald =-0.4697444E-01-0.300E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.447E-03 g(Stress)= 0.000E+00 retain information from N= 15 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.2360 eigenvalue spectrum of G is 28.8152 28.8152 19.5382 11.2359 11.2359 6.9798 6.9798 1.1003 2.9366 0.4656 0.4656 1.7339 1.7339 0.3434 1.1608 -------------------------------------------------------------------------------------------------------- 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 0.969 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.957 2.249 0.013 3.219 4 0.681 0.970 0.263 1.914 5 0.694 0.988 0.168 1.849 6 0.692 0.992 0.164 1.849 7 0.678 0.982 0.240 1.901 8 0.692 0.991 0.170 1.853 9 0.691 0.987 0.168 1.846 10 1.246 2.940 0.010 4.197 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.159 0.004 0.000 0.164 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411360. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3193. 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): 508.927 User time (sec): 490.841 System time (sec): 18.087 Elapsed time (sec): 509.095 Maximum memory used (kb): 1207728. Average memory used (kb): N/A Minor page faults: 1922450 Major page faults: 0 Voluntary context switches: 5214