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 2024.09.26 23:59:55 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 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.075 0.982 0.642- 2 0.963 0.655 0.780- 3 0.483 0.405 0.435- 4 0.080 0.318 0.776- 5 0.251 0.062 0.491- 6 0.433 0.122 0.837- 7 0.196 0.007 0.816- 8 0.798 0.116 0.585- 20 1.24 9 0.030 0.759 0.330- 10 0.130 0.463 0.388- 11 0.086 0.627 0.310- 12 0.505 0.657 0.174- 13 0.341 0.136 0.398- 14 0.841 0.897 0.813- 15 0.112 0.806 0.058- 16 0.273 0.745 0.339- 17 0.297 0.552 0.738- 18 0.672 0.759 0.834- 19 0.990 0.321 0.535- 20 0.831 0.196 0.635- 8 1.24 21 0.674 0.314 0.463- 22 0.784 0.183 0.370- 23 0.032 0.906 0.752- 24 0.821 0.351 0.779- 25 0.888 0.779 0.689- 26 0.498 0.813 0.740- 27 0.459 0.659 0.737- 28 0.857 0.005 0.349- 29 0.565 0.197 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.075322930 0.981878040 0.641782630 0.962536450 0.654540910 0.780146040 0.483143920 0.405147000 0.435152850 0.079527060 0.318271540 0.776387470 0.251131850 0.061915800 0.491472270 0.433019740 0.121620400 0.836937700 0.196078000 0.007272300 0.815855620 0.797841570 0.116029440 0.585334490 0.029805960 0.759267750 0.330251340 0.130280910 0.462818950 0.388134850 0.086395840 0.626703010 0.309596930 0.504661650 0.657418060 0.173840290 0.340982890 0.135720120 0.398311360 0.840737610 0.896805640 0.813140400 0.112403550 0.806061790 0.058286480 0.272802870 0.744934580 0.338574300 0.297142960 0.551758060 0.737649380 0.671848850 0.758647480 0.833530480 0.990018340 0.321391230 0.534787790 0.831455520 0.196039500 0.635423290 0.674099220 0.313553080 0.463305690 0.784227480 0.182778340 0.369617350 0.032007390 0.905713710 0.752065260 0.820638930 0.351362690 0.779077040 0.888373670 0.779415760 0.688636240 0.497526780 0.812941000 0.739521340 0.458751640 0.658725840 0.736732130 0.857316610 0.004761620 0.348575420 0.565212040 0.197247840 0.314285570 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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 = 0.0000 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 -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07532293 0.98187804 0.64178263 0.96253645 0.65454091 0.78014604 0.48314392 0.40514700 0.43515285 0.07952706 0.31827154 0.77638747 0.25113185 0.06191580 0.49147227 0.43301974 0.12162040 0.83693770 0.19607800 0.00727230 0.81585562 0.79784157 0.11602944 0.58533449 0.02980596 0.75926775 0.33025134 0.13028091 0.46281895 0.38813485 0.08639584 0.62670301 0.30959693 0.50466165 0.65741806 0.17384029 0.34098289 0.13572012 0.39831136 0.84073761 0.89680564 0.81314040 0.11240355 0.80606179 0.05828648 0.27280287 0.74493458 0.33857430 0.29714296 0.55175806 0.73764938 0.67184885 0.75864748 0.83353048 0.99001834 0.32139123 0.53478779 0.83145552 0.19603950 0.63542329 0.67409922 0.31355308 0.46330569 0.78422748 0.18277834 0.36961735 0.03200739 0.90571371 0.75206526 0.82063893 0.35136269 0.77907704 0.88837367 0.77941576 0.68863624 0.49752678 0.81294100 0.73952134 0.45875164 0.65872584 0.73673213 0.85731661 0.00476162 0.34857542 0.56521204 0.19724784 0.31428557 position of ions in cartesian coordinates (Angst): 1.12984395 11.78253648 7.70139156 14.43804675 7.85449092 9.36175248 7.24715880 4.86176400 5.22183420 1.19290590 3.81925848 9.31664964 3.76697775 0.74298960 5.89766724 6.49529610 1.45944480 10.04325240 2.94117000 0.08726760 9.79026744 11.96762355 1.39235328 7.02401388 0.44708940 9.11121300 3.96301608 1.95421365 5.55382740 4.65761820 1.29593760 7.52043612 3.71516316 7.56992475 7.88901672 2.08608348 5.11474335 1.62864144 4.77973632 12.61106415 10.76166768 9.75768480 1.68605325 9.67274148 0.69943776 4.09204305 8.93921496 4.06289160 4.45714440 6.62109672 8.85179256 10.07773275 9.10376976 10.00236576 14.85027510 3.85669476 6.41745348 12.47183280 2.35247400 7.62507948 10.11148830 3.76263696 5.55966828 11.76341220 2.19334008 4.43540820 0.48011085 10.86856452 9.02478312 12.30958395 4.21635228 9.34892448 13.32560505 9.35298912 8.26363488 7.46290170 9.75529200 8.87425608 6.88127460 7.90471008 8.84078556 12.85974915 0.05713944 4.18290504 8.47818060 2.36697408 3.77142684 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2429 Maximum index for augmentation-charges 4337 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2845623E+03 (-0.1424446E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02365156 eigenvalues EBANDS = -228.72058189 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 284.56230881 eV energy without entropy = 284.53865725 energy(sigma->0) = 284.55442496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2534982E+03 (-0.2452795E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02183308 eigenvalues EBANDS = -482.17333543 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 31.06407062 eV energy without entropy = 31.08590370 energy(sigma->0) = 31.07134832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.7389457E+02 (-0.6327501E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06591869 eigenvalues EBANDS = -556.15565560 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.83049778 eV energy without entropy = -42.89641647 energy(sigma->0) = -42.85247067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1441028E+02 (-0.1086265E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.18059561 eigenvalues EBANDS = -570.31942272 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.24077919 eV energy without entropy = -57.06018359 energy(sigma->0) = -57.18058066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1634445E+01 (-0.1538855E+01) number of electron 63.9999893 magnetization augmentation part 0.7910170 magnetization Broyden mixing: rms(total) = 0.26101E+01 rms(broyden)= 0.26088E+01 rms(prec ) = 0.37108E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1267.98216453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.58619041 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17150328 eigenvalues EBANDS = -571.96295981 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87522396 eV energy without entropy = -58.70372067 energy(sigma->0) = -58.81805620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5639373E+02 (-0.6618949E+02) number of electron 64.0000021 magnetization augmentation part -2.1241087 magnetization Broyden mixing: rms(total) = 0.47514E+01 rms(broyden)= 0.47488E+01 rms(prec ) = 0.64493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1413.51795768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.71410085 PAW double counting = 1868.90466687 -1769.65935445 entropy T*S EENTRO = -0.02563415 eigenvalues EBANDS = -490.32059892 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.26895433 eV energy without entropy = -115.24332018 energy(sigma->0) = -115.26040961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.6243196E+02 (-0.5554387E+01) number of electron 63.9999959 magnetization augmentation part -1.1395621 magnetization Broyden mixing: rms(total) = 0.27468E+01 rms(broyden)= 0.27457E+01 rms(prec ) = 0.37328E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2560 0.2560 0.2560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1313.70059904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.08530018 PAW double counting = 1732.18330023 -1632.23094653 entropy T*S EENTRO = 0.03894719 eigenvalues EBANDS = -523.84882323 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -52.83699805 eV energy without entropy = -52.87594524 energy(sigma->0) = -52.84998045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.6283468E+01 (-0.3673887E+01) number of electron 63.9999940 magnetization augmentation part -0.8441030 magnetization Broyden mixing: rms(total) = 0.24408E+01 rms(broyden)= 0.24402E+01 rms(prec ) = 0.33605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2843 0.3613 0.2458 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1307.93347444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.76252862 PAW double counting = 1726.88029627 -1626.87548448 entropy T*S EENTRO = 0.06465469 eigenvalues EBANDS = -523.08787362 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.55352982 eV energy without entropy = -46.61818451 energy(sigma->0) = -46.57508138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) : 0.2265623E+01 (-0.5019265E+00) number of electron 63.9999959 magnetization augmentation part -1.1492884 magnetization Broyden mixing: rms(total) = 0.23291E+01 rms(broyden)= 0.23286E+01 rms(prec ) = 0.31857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3124 0.3247 0.3247 0.3001 0.3001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1312.07036580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.94330548 PAW double counting = 1716.65020763 -1616.69765623 entropy T*S EENTRO = 0.02433536 eigenvalues EBANDS = -516.77355597 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.28790637 eV energy without entropy = -44.31224173 energy(sigma->0) = -44.29601816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) : 0.3335816E+01 (-0.2437631E+00) number of electron 63.9999980 magnetization augmentation part -1.3194318 magnetization Broyden mixing: rms(total) = 0.20634E+01 rms(broyden)= 0.20629E+01 rms(prec ) = 0.27849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3545 0.4010 0.4010 0.3870 0.3870 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1306.98255881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.70433543 PAW double counting = 1688.22825484 -1588.22614312 entropy T*S EENTRO = -0.19623088 eigenvalues EBANDS = -518.11557063 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.95209004 eV energy without entropy = -40.75585916 energy(sigma->0) = -40.88667975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4871513E+01 (-0.7657458E+01) number of electron 63.9999890 magnetization augmentation part 0.0801367 magnetization Broyden mixing: rms(total) = 0.23577E+01 rms(broyden)= 0.23547E+01 rms(prec ) = 0.33014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3569 0.5514 0.3466 0.3466 0.3825 0.3825 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1289.83810726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.69153566 PAW double counting = 1635.69585389 -1535.50660834 entropy T*S EENTRO = -0.04357726 eigenvalues EBANDS = -539.45852243 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -45.82360258 eV energy without entropy = -45.78002532 energy(sigma->0) = -45.80907683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.9369299E+00 (-0.1147262E+01) number of electron 63.9999923 magnetization augmentation part 0.0563128 magnetization Broyden mixing: rms(total) = 0.21373E+01 rms(broyden)= 0.21364E+01 rms(prec ) = 0.29774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4225 1.1738 0.3600 0.3600 0.3250 0.3250 0.2647 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1288.19180099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.37364237 PAW double counting = 1637.70580467 -1537.51472097 entropy T*S EENTRO = -0.11135574 eigenvalues EBANDS = -539.78406514 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.88667264 eV energy without entropy = -44.77531690 energy(sigma->0) = -44.84955406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.2711489E+01 (-0.5183488E+00) number of electron 63.9999982 magnetization augmentation part -0.8827942 magnetization Broyden mixing: rms(total) = 0.31487E+01 rms(broyden)= 0.31477E+01 rms(prec ) = 0.42943E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4012 1.2230 0.3753 0.3753 0.3643 0.2931 0.2931 0.1426 0.1426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.83214872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.74449455 PAW double counting = 1681.23986492 -1581.08038383 entropy T*S EENTRO = 0.08287795 eigenvalues EBANDS = -528.96571122 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.17518319 eV energy without entropy = -42.25806115 energy(sigma->0) = -42.20280918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) : 0.1944577E+01 (-0.3346739E+00) number of electron 63.9999928 magnetization augmentation part -0.2013086 magnetization Broyden mixing: rms(total) = 0.17024E+01 rms(broyden)= 0.17008E+01 rms(prec ) = 0.23639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3848 1.2117 0.3936 0.3936 0.4185 0.2974 0.2974 0.2103 0.1203 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.66041110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.70163251 PAW double counting = 1691.99561139 -1591.81543829 entropy T*S EENTRO = -0.15526962 eigenvalues EBANDS = -527.93255430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.23060627 eV energy without entropy = -40.07533665 energy(sigma->0) = -40.17884973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2153615E+00 (-0.5015130E+00) number of electron 63.9999925 magnetization augmentation part -0.6301708 magnetization Broyden mixing: rms(total) = 0.17214E+01 rms(broyden)= 0.17179E+01 rms(prec ) = 0.24018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3819 1.3461 0.3879 0.3879 0.4452 0.3081 0.3081 0.1843 0.1843 0.1334 0.1334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1299.27351905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.77238405 PAW double counting = 1722.23814270 -1622.09800476 entropy T*S EENTRO = 0.01127608 eigenvalues EBANDS = -524.30134699 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.01524482 eV energy without entropy = -40.02652090 energy(sigma->0) = -40.01900351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.9844286E+00 (-0.4457615E+00) number of electron 63.9999943 magnetization augmentation part -0.8097992 magnetization Broyden mixing: rms(total) = 0.21122E+01 rms(broyden)= 0.21116E+01 rms(prec ) = 0.29315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3965 1.3974 0.7736 0.3759 0.3759 0.3072 0.3072 0.2181 0.2181 0.1395 0.1395 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1301.15246713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.75078908 PAW double counting = 1736.17547604 -1636.04902900 entropy T*S EENTRO = 0.08212311 eigenvalues EBANDS = -523.44238872 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.99967346 eV energy without entropy = -41.08179657 energy(sigma->0) = -41.02704783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1588296E+01 (-0.3863207E+00) number of electron 63.9999927 magnetization augmentation part -0.2212607 magnetization Broyden mixing: rms(total) = 0.95673E+00 rms(broyden)= 0.95258E+00 rms(prec ) = 0.13436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4096 1.6587 0.8757 0.3742 0.3742 0.3215 0.3215 0.2290 0.2290 0.1458 0.1458 0.1197 0.1197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.74050855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.48418002 PAW double counting = 1716.93583732 -1616.79127301 entropy T*S EENTRO = -0.08921063 eigenvalues EBANDS = -525.84622527 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.41137696 eV energy without entropy = -39.32216634 energy(sigma->0) = -39.38164009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.1461437E+00 (-0.1822709E+00) number of electron 63.9999918 magnetization augmentation part -0.3830905 magnetization Broyden mixing: rms(total) = 0.12463E+01 rms(broyden)= 0.12456E+01 rms(prec ) = 0.17316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4010 1.7529 0.9311 0.3751 0.3751 0.3110 0.3110 0.2556 0.2556 0.1730 0.1315 0.1315 0.1048 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.47998593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.39105273 PAW double counting = 1725.38357678 -1625.22708579 entropy T*S EENTRO = -0.14069419 eigenvalues EBANDS = -526.12020742 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.55752068 eV energy without entropy = -39.41682649 energy(sigma->0) = -39.51062262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1518002E+00 (-0.2944069E+00) number of electron 63.9999932 magnetization augmentation part -0.2042068 magnetization Broyden mixing: rms(total) = 0.14517E+01 rms(broyden)= 0.14504E+01 rms(prec ) = 0.20591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3750 1.7532 0.9364 0.3751 0.3751 0.2972 0.2972 0.2502 0.2502 0.1667 0.1458 0.1458 0.1171 0.1077 0.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.74355982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.25352860 PAW double counting = 1717.36462754 -1617.20708675 entropy T*S EENTRO = -0.09616614 eigenvalues EBANDS = -526.91648751 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.70932093 eV energy without entropy = -39.61315479 energy(sigma->0) = -39.67726555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) : 0.3441038E+00 (-0.1163790E-01) number of electron 63.9999936 magnetization augmentation part -0.2723405 magnetization Broyden mixing: rms(total) = 0.11760E+01 rms(broyden)= 0.11759E+01 rms(prec ) = 0.16653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3833 1.7714 0.8636 0.3800 0.3800 0.3297 0.3297 0.3479 0.3479 0.2224 0.2224 0.1363 0.1284 0.1284 0.0807 0.0807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1296.37483264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.27352716 PAW double counting = 1719.58933676 -1619.43711613 entropy T*S EENTRO = -0.12087109 eigenvalues EBANDS = -525.93108433 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.36521712 eV energy without entropy = -39.24434603 energy(sigma->0) = -39.32492676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2830428E+00 (-0.8565733E-01) number of electron 63.9999942 magnetization augmentation part -0.3371366 magnetization Broyden mixing: rms(total) = 0.12638E+01 rms(broyden)= 0.12633E+01 rms(prec ) = 0.18084E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4083 1.8609 1.0371 0.5246 0.5246 0.3766 0.3766 0.3249 0.3249 0.2377 0.2377 0.1442 0.1442 0.1303 0.1303 0.0790 0.0790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.91103513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.23908341 PAW double counting = 1713.11232832 -1612.95547412 entropy T*S EENTRO = -0.23139502 eigenvalues EBANDS = -526.53759050 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.64825988 eV energy without entropy = -39.41686487 energy(sigma->0) = -39.57112821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1903330E+00 (-0.8580464E-01) number of electron 63.9999925 magnetization augmentation part -0.1424882 magnetization Broyden mixing: rms(total) = 0.12817E+01 rms(broyden)= 0.12815E+01 rms(prec ) = 0.18020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4286 1.6257 1.6257 0.6228 0.6228 0.3760 0.3760 0.3300 0.3300 0.2288 0.2288 0.2311 0.1333 0.1333 0.1319 0.1319 0.0792 0.0792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1294.63009136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.07502837 PAW double counting = 1713.20902733 -1613.03319524 entropy T*S EENTRO = -0.12852112 eigenvalues EBANDS = -527.58599799 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.45792687 eV energy without entropy = -39.32940575 energy(sigma->0) = -39.41508650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2045731E+00 (-0.1061441E+00) number of electron 63.9999923 magnetization augmentation part -0.2986354 magnetization Broyden mixing: rms(total) = 0.91572E+00 rms(broyden)= 0.91479E+00 rms(prec ) = 0.12481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4256 1.9903 1.3869 0.6167 0.6167 0.3759 0.3759 0.3622 0.3622 0.2314 0.2314 0.2106 0.2106 0.1326 0.1326 0.1331 0.1331 0.0791 0.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1294.78375414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98594789 PAW double counting = 1715.71176061 -1615.53919601 entropy T*S EENTRO = -0.18275710 eigenvalues EBANDS = -527.08117822 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.25335382 eV energy without entropy = -39.07059672 energy(sigma->0) = -39.19243479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1060624E+00 (-0.2781600E-01) number of electron 63.9999934 magnetization augmentation part -0.4128061 magnetization Broyden mixing: rms(total) = 0.68405E+00 rms(broyden)= 0.68371E+00 rms(prec ) = 0.95517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4295 2.0233 1.5992 0.6496 0.6496 0.3758 0.3758 0.3690 0.3690 0.2302 0.2302 0.2540 0.2540 0.1328 0.1328 0.1352 0.1352 0.0790 0.0790 0.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.43779716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97276222 PAW double counting = 1715.01094617 -1614.84466280 entropy T*S EENTRO = -0.23120190 eigenvalues EBANDS = -526.25316116 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14729147 eV energy without entropy = -38.91608957 energy(sigma->0) = -39.07022417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2203340E-01 (-0.4390193E-01) number of electron 63.9999948 magnetization augmentation part -0.4822535 magnetization Broyden mixing: rms(total) = 0.77187E+00 rms(broyden)= 0.77096E+00 rms(prec ) = 0.10869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4238 2.0642 1.6644 0.6219 0.6219 0.3758 0.3758 0.3808 0.3477 0.3477 0.2305 0.2305 0.2680 0.1455 0.1455 0.1348 0.1348 0.1262 0.0791 0.0791 0.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.11711142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92947128 PAW double counting = 1710.29816379 -1610.13075157 entropy T*S EENTRO = -0.29118399 eigenvalues EBANDS = -526.49373611 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16932487 eV energy without entropy = -38.87814088 energy(sigma->0) = -39.07226354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.4949528E-01 (-0.1006585E-01) number of electron 63.9999957 magnetization augmentation part -0.6045017 magnetization Broyden mixing: rms(total) = 0.11287E+01 rms(broyden)= 0.11284E+01 rms(prec ) = 0.15518E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4062 2.0501 1.6882 0.5987 0.5987 0.3759 0.3759 0.3879 0.3438 0.3438 0.2875 0.2302 0.2302 0.1475 0.1475 0.1204 0.1204 0.1238 0.1238 0.0791 0.0791 0.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.27034566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93034923 PAW double counting = 1708.31085373 -1608.14355477 entropy T*S EENTRO = -0.29836977 eigenvalues EBANDS = -526.38357606 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21882015 eV energy without entropy = -38.92045038 energy(sigma->0) = -39.11936356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.5007584E-01 (-0.7493378E-03) number of electron 63.9999954 magnetization augmentation part -0.5755021 magnetization Broyden mixing: rms(total) = 0.99961E+00 rms(broyden)= 0.99960E+00 rms(prec ) = 0.13784E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4259 2.0279 1.6984 0.6681 0.6681 0.3762 0.3762 0.5310 0.3796 0.3796 0.2342 0.2342 0.2845 0.2845 0.2226 0.2226 0.1324 0.1324 0.1304 0.1304 0.0791 0.0791 0.0978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.17906064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94055166 PAW double counting = 1708.01213254 -1607.84299593 entropy T*S EENTRO = -0.30461314 eigenvalues EBANDS = -526.43058196 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16874432 eV energy without entropy = -38.86413118 energy(sigma->0) = -39.06720660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9343690E-01 (-0.6214258E-01) number of electron 63.9999937 magnetization augmentation part -0.5294771 magnetization Broyden mixing: rms(total) = 0.39047E+00 rms(broyden)= 0.38732E+00 rms(prec ) = 0.51893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4269 2.1110 1.5563 0.7554 0.7554 0.3762 0.3762 0.4763 0.4763 0.3199 0.3199 0.3208 0.3208 0.2336 0.2336 0.2038 0.2038 0.1324 0.1324 0.1299 0.1299 0.0791 0.0791 0.0972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.40776252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94091954 PAW double counting = 1710.48547119 -1610.31232495 entropy T*S EENTRO = -0.28728671 eigenvalues EBANDS = -526.13014711 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07530741 eV energy without entropy = -38.78802070 energy(sigma->0) = -38.97954518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1422838E+00 (-0.1672224E-01) number of electron 63.9999928 magnetization augmentation part -0.4950546 magnetization Broyden mixing: rms(total) = 0.95075E+00 rms(broyden)= 0.95037E+00 rms(prec ) = 0.12996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4476 2.1929 1.3098 0.9256 0.9256 0.7770 0.3763 0.3763 0.4057 0.4057 0.3724 0.3724 0.3204 0.3204 0.2331 0.2331 0.2075 0.2075 0.1324 0.1324 0.1301 0.1301 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.36469190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91565944 PAW double counting = 1713.23010117 -1613.05593213 entropy T*S EENTRO = -0.19923270 eigenvalues EBANDS = -526.37931821 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21759119 eV energy without entropy = -39.01835849 energy(sigma->0) = -39.15118029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.1338052E+00 (-0.4149199E-01) number of electron 63.9999947 magnetization augmentation part -0.6190185 magnetization Broyden mixing: rms(total) = 0.23014E+00 rms(broyden)= 0.22794E+00 rms(prec ) = 0.30288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4592 2.1261 1.6364 1.0145 1.0145 0.7406 0.3763 0.3763 0.3990 0.3990 0.4232 0.4232 0.3319 0.3319 0.2332 0.2332 0.2338 0.2031 0.2031 0.1324 0.1324 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.90014999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96930992 PAW double counting = 1712.18635000 -1612.02153561 entropy T*S EENTRO = -0.31983947 eigenvalues EBANDS = -525.63374398 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08378599 eV energy without entropy = -38.76394652 energy(sigma->0) = -38.97717283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1163477E+00 (-0.2202992E-01) number of electron 63.9999943 magnetization augmentation part -0.4269932 magnetization Broyden mixing: rms(total) = 0.73900E+00 rms(broyden)= 0.73843E+00 rms(prec ) = 0.10333E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4639 2.1607 1.9332 0.9558 0.9558 0.6894 0.3763 0.3763 0.5453 0.5453 0.3594 0.3594 0.3404 0.3404 0.2328 0.2328 0.2357 0.2357 0.2035 0.2035 0.1324 0.1324 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1294.79932471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.87464070 PAW double counting = 1707.23890711 -1607.06870353 entropy T*S EENTRO = -0.25442127 eigenvalues EBANDS = -526.82705511 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.20013367 eV energy without entropy = -38.94571240 energy(sigma->0) = -39.11532658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 542 total energy-change (2. order) : 0.7360768E-01 (-0.2121439E-01) number of electron 63.9999955 magnetization augmentation part -0.6497009 magnetization Broyden mixing: rms(total) = 0.65504E+00 rms(broyden)= 0.65479E+00 rms(prec ) = 0.88931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4852 2.4875 2.0111 0.9466 0.9466 0.9412 0.3763 0.3763 0.5402 0.5402 0.3908 0.3908 0.3565 0.3565 0.3619 0.2330 0.2330 0.2744 0.2090 0.2090 0.1324 0.1324 0.1300 0.1300 0.1400 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.56787858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90208535 PAW double counting = 1708.50710952 -1608.34447502 entropy T*S EENTRO = -0.32441970 eigenvalues EBANDS = -525.93477071 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12652599 eV energy without entropy = -38.80210629 energy(sigma->0) = -39.01838609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2127562E-01 (-0.2482776E-01) number of electron 63.9999941 magnetization augmentation part -0.5801816 magnetization Broyden mixing: rms(total) = 0.28154E+00 rms(broyden)= 0.27986E+00 rms(prec ) = 0.38631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4887 2.5834 2.1107 0.9814 0.9814 0.8339 0.8339 0.3763 0.3763 0.3890 0.3890 0.3850 0.3850 0.3602 0.3602 0.2330 0.2330 0.2711 0.2209 0.2209 0.1947 0.1846 0.1324 0.1324 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.47068580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88957012 PAW double counting = 1710.32156427 -1610.15412089 entropy T*S EENTRO = -0.29963534 eigenvalues EBANDS = -526.02776589 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.10525037 eV energy without entropy = -38.80561503 energy(sigma->0) = -39.00537192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1073259E-01 (-0.3121476E-02) number of electron 63.9999939 magnetization augmentation part -0.5063659 magnetization Broyden mixing: rms(total) = 0.14290E+00 rms(broyden)= 0.14272E+00 rms(prec ) = 0.19877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5300 3.1051 2.2065 1.0533 1.0533 0.9963 0.9963 0.3763 0.3763 0.3883 0.3883 0.4658 0.4658 0.4088 0.3500 0.3500 0.2330 0.2330 0.2803 0.2803 0.2123 0.2123 0.1324 0.1324 0.1587 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.02238410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84390115 PAW double counting = 1708.96528747 -1608.79403501 entropy T*S EENTRO = -0.29466353 eigenvalues EBANDS = -526.44991209 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11598296 eV energy without entropy = -38.82131943 energy(sigma->0) = -39.01776179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.1887417E-02 (-0.3513496E-02) number of electron 63.9999945 magnetization augmentation part -0.5776789 magnetization Broyden mixing: rms(total) = 0.15121E+00 rms(broyden)= 0.15096E+00 rms(prec ) = 0.20549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5563 3.4192 2.2734 1.4893 1.0142 1.0142 0.7603 0.7603 0.3763 0.3763 0.5876 0.3870 0.3870 0.3581 0.3581 0.3580 0.3580 0.2330 0.2330 0.3075 0.2717 0.2132 0.2132 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.14407833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83754599 PAW double counting = 1708.69475927 -1608.52402494 entropy T*S EENTRO = -0.32228360 eigenvalues EBANDS = -526.29561192 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11787038 eV energy without entropy = -38.79558678 energy(sigma->0) = -39.01044252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2463988E-02 (-0.4249359E-02) number of electron 63.9999939 magnetization augmentation part -0.5337824 magnetization Broyden mixing: rms(total) = 0.18185E+00 rms(broyden)= 0.18158E+00 rms(prec ) = 0.24824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5676 3.5683 2.3819 1.4578 1.0101 1.0101 0.8871 0.8871 0.3763 0.3763 0.5394 0.5394 0.3871 0.3871 0.3569 0.3569 0.3275 0.3275 0.2330 0.2330 0.3162 0.2697 0.2130 0.2130 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.05271805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83609832 PAW double counting = 1709.83667119 -1609.66394274 entropy T*S EENTRO = -0.29862023 eigenvalues EBANDS = -526.41364601 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12033437 eV energy without entropy = -38.82171414 energy(sigma->0) = -39.02079429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) : 0.3642800E-03 (-0.7195315E-03) number of electron 63.9999942 magnetization augmentation part -0.5738517 magnetization Broyden mixing: rms(total) = 0.14995E+00 rms(broyden)= 0.14992E+00 rms(prec ) = 0.20797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5995 3.7915 2.6076 1.5586 1.1543 0.9637 0.9637 0.8003 0.8003 0.7920 0.3763 0.3763 0.3867 0.3867 0.3578 0.3578 0.3791 0.3791 0.3266 0.3266 0.2330 0.2330 0.2651 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.21757858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84132215 PAW double counting = 1710.48253420 -1610.31198101 entropy T*S EENTRO = -0.30813496 eigenvalues EBANDS = -526.24195503 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11997009 eV energy without entropy = -38.81183513 energy(sigma->0) = -39.01725844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.2708614E-02 (-0.1934644E-03) number of electron 63.9999942 magnetization augmentation part -0.5618250 magnetization Broyden mixing: rms(total) = 0.65103E-01 rms(broyden)= 0.65036E-01 rms(prec ) = 0.90157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6194 4.1502 2.5644 1.8349 0.9810 0.9810 1.0478 1.0478 1.0010 0.3763 0.3763 0.5494 0.5494 0.3867 0.3867 0.3582 0.3582 0.3610 0.3610 0.3341 0.3341 0.2330 0.2330 0.2673 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.15085734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83892098 PAW double counting = 1710.56812649 -1610.39725126 entropy T*S EENTRO = -0.30974854 eigenvalues EBANDS = -526.30227495 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11726147 eV energy without entropy = -38.80751293 energy(sigma->0) = -39.01401196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.1435154E-02 (-0.2345081E-03) number of electron 63.9999942 magnetization augmentation part -0.5417034 magnetization Broyden mixing: rms(total) = 0.42447E-01 rms(broyden)= 0.42288E-01 rms(prec ) = 0.58843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6441 4.4132 2.7050 2.1033 1.3691 0.9834 0.9834 0.9459 0.9459 0.6253 0.6253 0.3763 0.3763 0.3866 0.3866 0.4333 0.4333 0.3580 0.3580 0.3380 0.3273 0.3273 0.2330 0.2330 0.2668 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.04102529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83147532 PAW double counting = 1710.33484301 -1610.16265578 entropy T*S EENTRO = -0.30871044 eigenvalues EBANDS = -526.40844659 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11869663 eV energy without entropy = -38.80998619 energy(sigma->0) = -39.01579315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.4404059E-03 (-0.2627835E-04) number of electron 63.9999942 magnetization augmentation part -0.5477172 magnetization Broyden mixing: rms(total) = 0.22996E-01 rms(broyden)= 0.22987E-01 rms(prec ) = 0.32008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 4.7061 2.6650 2.1203 1.5599 0.9849 0.9849 0.9530 0.9530 0.6923 0.6923 0.3763 0.3763 0.3866 0.3866 0.5056 0.5056 0.4172 0.3578 0.3578 0.3414 0.3285 0.3285 0.2330 0.2330 0.2668 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.05233033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82987876 PAW double counting = 1710.40688769 -1610.23463638 entropy T*S EENTRO = -0.31062287 eigenvalues EBANDS = -526.39413705 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11913703 eV energy without entropy = -38.80851416 energy(sigma->0) = -39.01559608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.1589136E-03 (-0.1055793E-03) number of electron 63.9999943 magnetization augmentation part -0.5607325 magnetization Broyden mixing: rms(total) = 0.33427E-01 rms(broyden)= 0.33387E-01 rms(prec ) = 0.45308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6818 4.8085 2.9963 2.0046 1.8443 0.9801 0.9801 1.0494 1.0494 0.7310 0.7310 0.3763 0.3763 0.5892 0.5892 0.3866 0.3866 0.4251 0.4251 0.3580 0.3580 0.3448 0.3287 0.3287 0.2330 0.2330 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09328859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83132180 PAW double counting = 1710.46057302 -1610.28872195 entropy T*S EENTRO = -0.31462559 eigenvalues EBANDS = -526.35037779 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11929595 eV energy without entropy = -38.80467036 energy(sigma->0) = -39.01442075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.5625508E-04 (-0.4838810E-04) number of electron 63.9999942 magnetization augmentation part -0.5545334 magnetization Broyden mixing: rms(total) = 0.62553E-02 rms(broyden)= 0.61947E-02 rms(prec ) = 0.87603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 5.0001 3.1215 2.3158 1.7756 0.9811 0.9811 1.0738 0.9130 0.9130 0.7777 0.6618 0.6618 0.3763 0.3763 0.3866 0.3866 0.4424 0.4424 0.3579 0.3579 0.2330 0.2330 0.3569 0.3569 0.3291 0.3291 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.08260317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83133935 PAW double counting = 1710.49287599 -1610.32070475 entropy T*S EENTRO = -0.31200440 eigenvalues EBANDS = -526.36396587 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11923969 eV energy without entropy = -38.80723529 energy(sigma->0) = -39.01523823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8448999E-04 (-0.2565834E-05) number of electron 63.9999942 magnetization augmentation part -0.5559568 magnetization Broyden mixing: rms(total) = 0.23534E-02 rms(broyden)= 0.23392E-02 rms(prec ) = 0.32376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 5.4679 3.3540 2.3726 1.9027 1.3161 0.9829 0.9829 0.8769 0.8769 0.8123 0.8123 0.3763 0.3763 0.6275 0.6275 0.3866 0.3866 0.4413 0.4413 0.3580 0.3580 0.2330 0.2330 0.3285 0.3285 0.3502 0.3502 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.08874540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83175689 PAW double counting = 1710.48596035 -1610.31367153 entropy T*S EENTRO = -0.31245771 eigenvalues EBANDS = -526.35798993 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11932418 eV energy without entropy = -38.80686648 energy(sigma->0) = -39.01517161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.3375873E-04 (-0.1681692E-05) number of electron 63.9999943 magnetization augmentation part -0.5565592 magnetization Broyden mixing: rms(total) = 0.52025E-02 rms(broyden)= 0.51919E-02 rms(prec ) = 0.71116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7378 5.5226 3.4563 2.4565 1.9947 1.2758 1.0894 1.0894 0.9803 0.9803 0.8192 0.8192 0.3763 0.3763 0.6090 0.6090 0.3866 0.3866 0.4999 0.4387 0.4387 0.3579 0.3579 0.2330 0.2330 0.3287 0.3287 0.3484 0.3484 0.2667 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09670679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83204371 PAW double counting = 1710.46637227 -1610.29410841 entropy T*S EENTRO = -0.31219272 eigenvalues EBANDS = -526.35058915 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11935794 eV energy without entropy = -38.80716522 energy(sigma->0) = -39.01529370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 258 total energy-change (2. order) :-0.3083619E-04 (-0.4645832E-05) number of electron 63.9999942 magnetization augmentation part -0.5562521 magnetization Broyden mixing: rms(total) = 0.12697E-01 rms(broyden)= 0.12689E-01 rms(prec ) = 0.17438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 5.5647 3.4276 2.4244 2.1168 1.1807 1.1807 0.9809 0.9809 0.9938 0.8674 0.8674 0.3763 0.3763 0.6518 0.6518 0.3866 0.3866 0.5518 0.4442 0.4442 0.3579 0.3579 0.2330 0.2330 0.3287 0.3287 0.3471 0.3471 0.2667 0.2912 0.2131 0.2131 0.1324 0.1324 0.1601 0.1300 0.1300 0.0791 0.0791 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09408170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83182218 PAW double counting = 1710.42980618 -1610.25743725 entropy T*S EENTRO = -0.31202816 eigenvalues EBANDS = -526.35329318 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11938878 eV energy without entropy = -38.80736062 energy(sigma->0) = -39.01537939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) : 0.2437685E-04 (-0.3559122E-05) number of electron 63.9999942 magnetization augmentation part -0.5552377 magnetization Broyden mixing: rms(total) = 0.34711E-02 rms(broyden)= 0.34554E-02 rms(prec ) = 0.47296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7574 5.7459 3.3946 2.3926 2.3926 1.5231 1.1538 1.1538 0.9819 0.9819 0.9622 0.9622 0.6792 0.6792 0.3763 0.3763 0.5603 0.5603 0.3866 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total energy-change (2. order) :-0.2359576E-04 (-0.3067521E-05) number of electron 63.9999943 magnetization augmentation part -0.5558723 magnetization Broyden mixing: rms(total) = 0.68742E-02 rms(broyden)= 0.68635E-02 rms(prec ) = 0.94612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 5.9721 3.8039 2.5915 1.9818 1.9818 1.2099 1.2099 0.9812 0.9812 1.0411 1.0411 0.7078 0.7078 0.3763 0.3763 0.5994 0.5994 0.3866 0.3866 0.5133 0.3580 0.3580 0.4435 0.4115 0.4115 0.2330 0.2330 0.3285 0.3285 0.3461 0.3461 0.2667 0.2131 0.2131 0.1324 0.1324 0.0791 0.0791 0.1601 0.1300 0.1300 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09032696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83176620 PAW double counting = 1710.35802231 -1610.18571289 entropy T*S EENTRO = -0.31261517 eigenvalues EBANDS = -526.35634463 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11938800 eV energy without entropy = -38.80677282 energy(sigma->0) = -39.01518294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.2685517E-05 (-0.1518466E-05) number of electron 63.9999943 magnetization augmentation part -0.5558723 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -457.01016829 -Hartree energ DENC = -1295.09479271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83191298 PAW double counting = 1710.36402179 -1610.19172511 entropy T*S EENTRO = -0.31254919 eigenvalues 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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 -240.23964 102.71637 -319.48901 3.23594 -57.19542 11.05584 Hartree 352.39569 661.56513 280.90243 -4.46671 -54.88241 -0.67174 E(xc) -195.21402 -195.42751 -195.24125 -0.10590 -0.39350 -0.04181 Local -747.11198 -1392.04224 -591.75220 -5.20204 109.92473 -14.40264 n-local 165.74326 172.14799 164.21221 3.22546 4.73274 1.67179 augment -33.36423 -34.18058 -32.83778 -0.63289 -0.45470 -0.19778 Kinetic 665.66258 655.18176 662.24881 8.21389 5.85331 3.44361 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.6590436 -24.5697987 -26.4874965 4.2677686 7.5847529 0.8572659 in kB -19.7743126 -18.2246178 -19.6470678 3.1656121 5.6259811 0.6358759 external PRESSURE = 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0.422E+01 0.334E+01 0.901E+01 -.453E+01 -.256E+01 -.874E+01 -.248E-01 0.109E+00 0.798E-01 0.176E-03 0.527E-03 -.133E-03 -.210E+01 0.540E+01 0.773E+01 0.194E+01 -.471E+01 -.726E+01 -.311E-01 0.550E-01 0.432E-01 -.128E-02 0.230E-02 0.135E-02 ----------------------------------------------------------------------------------------------- 0.373E+01 0.853E+01 0.142E+02 -.251E-13 -.151E-13 0.142E-13 -.374E+01 -.853E+01 -.142E+02 0.671E-02 0.467E-02 -.260E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.12984 11.78254 7.70139 0.574939 -1.387146 4.641632 14.43805 7.85449 9.36175 -1.069653 1.506268 -1.114898 7.24716 4.86176 5.22183 0.652256 -0.757686 -0.344429 1.19291 3.81926 9.31665 -0.664753 -0.231343 -1.148216 3.76698 0.74299 5.89767 1.368761 0.906561 -0.991122 6.49530 1.45944 10.04325 -0.851472 -0.401483 -0.343415 2.94117 0.08727 9.79027 -1.138621 0.165765 -1.975911 11.96762 1.39235 7.02401 -3.907970 -6.447246 -4.976436 0.44709 9.11121 3.96302 1.678443 -1.784515 -0.713199 1.95421 5.55383 4.65762 -0.299430 0.347182 -0.036924 1.29594 7.52044 3.71516 -0.894136 1.400198 0.449096 7.56992 7.88902 2.08608 -0.049015 -0.029588 0.071202 5.11474 1.62864 4.77974 -1.616381 -1.115339 1.472774 12.61106 10.76167 9.75768 -0.127834 -0.799901 -0.641366 1.68605 9.67274 0.69944 -0.144531 0.038338 0.399739 4.09204 8.93921 4.06289 -0.427547 0.201833 0.014189 4.45714 6.62110 8.85179 0.304197 0.078781 0.014995 10.07773 9.10377 10.00237 0.212660 0.385248 -0.119351 14.85028 3.85669 6.41745 0.597203 0.019283 0.908463 12.47183 2.35247 7.62508 3.702086 6.764032 3.726966 10.11149 3.76264 5.55967 0.131343 -0.664467 -0.221586 11.76341 2.19334 4.43541 0.142869 -0.585839 1.048762 0.48011 10.86856 9.02478 1.297362 1.951687 -2.823329 12.30958 4.21635 9.34892 0.423489 -0.076505 -0.034781 13.32561 9.35299 8.26363 0.900170 -0.985557 1.737590 7.46290 9.75529 8.87426 -0.480875 -2.074248 0.098742 6.88127 7.90471 8.84079 0.207679 1.946390 0.032848 12.85975 0.05714 4.18291 -0.328200 0.883556 0.350371 8.47818 2.36697 3.77143 -0.193038 0.745742 0.517593 ----------------------------------------------------------------------------------- total drift: -0.002013 0.000892 0.000821 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.1193853115 eV energy without entropy= -38.8068361176 energy(sigma->0) = -39.01520225 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.594 0.001 2.718 2 1.137 1.567 0.000 2.705 3 1.141 1.559 0.000 2.700 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.011 1.404 6 0.948 0.469 0.001 1.417 7 0.939 0.445 0.004 1.389 8 0.923 0.663 0.060 1.646 9 0.935 0.472 0.011 1.418 10 1.324 2.523 0.000 3.848 11 0.114 0.000 0.000 0.115 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.101 0.000 0.000 0.101 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.190 0.001 0.000 0.192 21 0.092 0.000 0.000 0.092 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.093 0.000 0.000 0.093 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.17 0.09 22.57 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 44.127 User time (sec): 42.000 System time (sec): 2.126 Elapsed time (sec): 44.242 Maximum memory used (kb): 1247872. Average memory used (kb): N/A Minor page faults: 235587 Major page faults: 0 Voluntary context switches: 552