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 23:31:49 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 0.077 0.981 0.642- 2 0.961 0.655 0.781- 3 0.478 0.411 0.435- 4 0.084 0.315 0.773- 5 0.252 0.061 0.491- 6 0.434 0.121 0.837- 7 0.192 0.010 0.816- 8 0.797 0.117 0.585- 20 1.25 9 0.028 0.760 0.331- 10 0.140 0.449 0.389- 11 0.090 0.626 0.307- 12 0.507 0.656 0.175- 13 0.342 0.135 0.398- 14 0.842 0.896 0.813- 15 0.113 0.806 0.059- 16 0.274 0.744 0.339- 17 0.298 0.551 0.737- 18 0.673 0.758 0.833- 19 0.995 0.319 0.536- 20 0.830 0.197 0.635- 8 1.25 21 0.670 0.315 0.464- 22 0.783 0.183 0.370- 23 0.031 0.906 0.752- 24 0.820 0.352 0.779- 25 0.887 0.780 0.689- 26 0.497 0.814 0.740- 27 0.458 0.659 0.737- 28 0.854 0.008 0.350- 29 0.559 0.203 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) 0.076606670 0.981340900 0.641661320 0.961260910 0.655417240 0.780955370 0.478031030 0.411427280 0.435137070 0.084002470 0.315448630 0.773008190 0.252093440 0.061284410 0.491476980 0.433984380 0.120769330 0.836620720 0.192414560 0.009806150 0.816487420 0.796850320 0.116515480 0.585339150 0.028392920 0.759996920 0.330598390 0.140019570 0.449452880 0.389200630 0.089703350 0.625700670 0.306792590 0.506646620 0.656265490 0.175329980 0.341847090 0.135137710 0.398403790 0.842084770 0.896284490 0.812908030 0.113499420 0.805633870 0.058613780 0.273994590 0.744457810 0.338660190 0.298157090 0.551412300 0.737419050 0.672610960 0.758163140 0.833317820 0.994577140 0.318575290 0.535653160 0.830293660 0.197483200 0.635116390 0.670042070 0.314659290 0.464226640 0.783283100 0.183206140 0.369717420 0.030824690 0.906316020 0.751965910 0.819598630 0.351708900 0.778940290 0.887009470 0.780194840 0.688625720 0.496717970 0.813623280 0.739543090 0.457897540 0.659420020 0.736639600 0.853912810 0.008262930 0.349646030 0.558930770 0.202790200 0.314407310 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) 0.07660667 0.98134090 0.64166132 0.96126091 0.65541724 0.78095537 0.47803103 0.41142728 0.43513707 0.08400247 0.31544863 0.77300819 0.25209344 0.06128441 0.49147698 0.43398438 0.12076933 0.83662072 0.19241456 0.00980615 0.81648742 0.79685032 0.11651548 0.58533915 0.02839292 0.75999692 0.33059839 0.14001957 0.44945288 0.38920063 0.08970335 0.62570067 0.30679259 0.50664662 0.65626549 0.17532998 0.34184709 0.13513771 0.39840379 0.84208477 0.89628449 0.81290803 0.11349942 0.80563387 0.05861378 0.27399459 0.74445781 0.33866019 0.29815709 0.55141230 0.73741905 0.67261096 0.75816314 0.83331782 0.99457714 0.31857529 0.53565316 0.83029366 0.19748320 0.63511639 0.67004207 0.31465929 0.46422664 0.78328310 0.18320614 0.36971742 0.03082469 0.90631602 0.75196591 0.81959863 0.35170890 0.77894029 0.88700947 0.78019484 0.68862572 0.49671797 0.81362328 0.73954309 0.45789754 0.65942002 0.73663960 0.85391281 0.00826293 0.34964603 0.55893077 0.20279020 0.31440731 position of ions in cartesian coordinates (Angst): 1.14910005 11.77609080 7.69993584 14.41891365 7.86500688 9.37146444 7.17046545 4.93712736 5.22164484 1.26003705 3.78538356 9.27609828 3.78140160 0.73541292 5.89772376 6.50976570 1.44923196 10.03944864 2.88621840 0.11767380 9.79784904 11.95275480 1.39818576 7.02406980 0.42589380 9.11996304 3.96718068 2.10029355 5.39343456 4.67040756 1.34555025 7.50840804 3.68151108 7.59969930 7.87518588 2.10395976 5.12770635 1.62165252 4.78084548 12.63127155 10.75541388 9.75489636 1.70249130 9.66760644 0.70336536 4.10991885 8.93349372 4.06392228 4.47235635 6.61694760 8.84902860 10.08916440 9.09795768 9.99981384 14.91865710 3.82290348 6.42783792 12.45440490 2.36979840 7.62139668 10.05063105 3.77591148 5.57071968 11.74924650 2.19847368 4.43660904 0.46237035 10.87579224 9.02359092 12.29397945 4.22050680 9.34728348 13.30514205 9.36233808 8.26350864 7.45076955 9.76347936 8.87451708 6.86846310 7.91304024 8.83967520 12.80869215 0.09915516 4.19575236 8.38396155 2.43348240 3.77288772 -------------------------------------------------------------------------------------------------------- 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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 2425 Maximum index for augmentation-charges 4327 (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) : 0.2837912E+03 (-0.1424507E+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 = -459.58593642 -Hartree energ DENC = -1265.89883677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53889656 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01232453 eigenvalues EBANDS = -228.94063087 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.79119857 eV energy without entropy = 283.77887404 energy(sigma->0) = 283.78709039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2529601E+03 (-0.2448135E+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 = -459.58593642 -Hartree energ DENC = -1265.89883677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53889656 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01740917 eigenvalues EBANDS = -481.87099278 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.83110296 eV energy without entropy = 30.84851214 energy(sigma->0) = 30.83690602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.7453289E+02 (-0.6353445E+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 = -459.58593642 -Hartree energ DENC = -1265.89883677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53889656 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06600987 eigenvalues EBANDS = -556.48729965 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.70178487 eV energy without entropy = -43.76779474 energy(sigma->0) = -43.72378816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1352758E+02 (-0.1001901E+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 = -459.58593642 -Hartree energ DENC = -1265.89883677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53889656 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17524603 eigenvalues EBANDS = -569.77362430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.22936541 eV energy without entropy = -57.05411939 energy(sigma->0) = -57.17095007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1668090E+01 (-0.1581271E+01) number of electron 64.0000039 magnetization augmentation part 0.7920140 magnetization Broyden mixing: rms(total) = 0.26159E+01 rms(broyden)= 0.26145E+01 rms(prec ) = 0.37230E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1265.89883677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53889656 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.16114204 eigenvalues EBANDS = -571.45581849 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89745561 eV energy without entropy = -58.73631358 energy(sigma->0) = -58.84374160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5742120E+02 (-0.6614519E+02) number of electron 64.0000003 magnetization augmentation part -2.1255560 magnetization Broyden mixing: rms(total) = 0.47620E+01 rms(broyden)= 0.47594E+01 rms(prec ) = 0.64665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1411.61040431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.68694816 PAW double counting = 1867.43425104 -1768.18512457 entropy T*S EENTRO = -0.01539405 eigenvalues EBANDS = -490.68898529 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.31865401 eV energy without entropy = -116.30325996 energy(sigma->0) = -116.31352266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.6227566E+02 (-0.6723459E+01) number of electron 64.0000053 magnetization augmentation part -1.0614814 magnetization Broyden mixing: rms(total) = 0.28054E+01 rms(broyden)= 0.28044E+01 rms(prec ) = 0.38340E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2437 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1311.62991512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.04179272 PAW double counting = 1726.88053169 -1626.92133456 entropy T*S EENTRO = 0.10065555 eigenvalues EBANDS = -524.57477653 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.04299124 eV energy without entropy = -54.14364678 energy(sigma->0) = -54.07654309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.7040846E+01 (-0.3292167E+01) number of electron 64.0000045 magnetization augmentation part -0.8557945 magnetization Broyden mixing: rms(total) = 0.24624E+01 rms(broyden)= 0.24620E+01 rms(prec ) = 0.33914E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2919 0.3597 0.2579 0.2579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1306.93206094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.77257487 PAW double counting = 1723.85689729 -1623.85788926 entropy T*S EENTRO = 0.02537721 eigenvalues EBANDS = -521.92709951 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.00214532 eV energy without entropy = -47.02752253 energy(sigma->0) = -47.01060439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2945830E+01 (-0.5527084E+00) number of electron 64.0000040 magnetization augmentation part -1.0673276 magnetization Broyden mixing: rms(total) = 0.23807E+01 rms(broyden)= 0.23805E+01 rms(prec ) = 0.32766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3500 0.4055 0.4055 0.2946 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1309.56542289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.87550151 PAW double counting = 1705.27604502 -1605.31547295 entropy T*S EENTRO = 0.06026136 eigenvalues EBANDS = -516.44728234 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.05631528 eV energy without entropy = -44.11657664 energy(sigma->0) = -44.07640240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.3961019E+00 (-0.5557758E+01) number of electron 64.0000001 magnetization augmentation part -1.2302116 magnetization Broyden mixing: rms(total) = 0.30974E+01 rms(broyden)= 0.30953E+01 rms(prec ) = 0.41980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3325 0.4047 0.4047 0.3437 0.3437 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1304.72557351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.61213803 PAW double counting = 1652.39176562 -1552.41575946 entropy T*S EENTRO = -0.01369038 eigenvalues EBANDS = -521.36135246 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.45241716 eV energy without entropy = -44.43872677 energy(sigma->0) = -44.44785370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2889200E+01 (-0.1904718E+01) number of electron 63.9999986 magnetization augmentation part -0.9264503 magnetization Broyden mixing: rms(total) = 0.33960E+01 rms(broyden)= 0.33951E+01 rms(prec ) = 0.46602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3598 0.5863 0.5863 0.3232 0.3232 0.2140 0.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1294.76314411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.14139126 PAW double counting = 1616.12765824 -1516.03261347 entropy T*S EENTRO = -0.04427788 eigenvalues EBANDS = -533.83068641 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.34161735 eV energy without entropy = -47.29733947 energy(sigma->0) = -47.32685806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4362788E+01 (-0.1988826E+01) number of electron 64.0000034 magnetization augmentation part 0.2489822 magnetization Broyden mixing: rms(total) = 0.21880E+01 rms(broyden)= 0.21863E+01 rms(prec ) = 0.30850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3677 0.9140 0.3199 0.3199 0.3530 0.3530 0.1568 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1284.37114592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.32629713 PAW double counting = 1643.42597829 -1543.22193982 entropy T*S EENTRO = 0.02071467 eigenvalues EBANDS = -539.21878882 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.97882945 eV energy without entropy = -42.99954412 energy(sigma->0) = -42.98573434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.2557295E+01 (-0.9919445E+00) number of electron 64.0000001 magnetization augmentation part -0.5998598 magnetization Broyden mixing: rms(total) = 0.25616E+01 rms(broyden)= 0.25608E+01 rms(prec ) = 0.34741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3801 1.1418 0.3337 0.3337 0.3714 0.3714 0.2597 0.1144 0.1144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.49227277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.70745529 PAW double counting = 1673.58216595 -1573.44809118 entropy T*S EENTRO = -0.04763134 eigenvalues EBANDS = -527.78321529 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.42153433 eV energy without entropy = -40.37390299 energy(sigma->0) = -40.40565722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.8291983E+00 (-0.3386415E+00) number of electron 64.0000026 magnetization augmentation part -0.5526467 magnetization Broyden mixing: rms(total) = 0.14573E+01 rms(broyden)= 0.14539E+01 rms(prec ) = 0.21317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3609 1.2112 0.3413 0.3413 0.3873 0.3873 0.2833 0.1246 0.1246 0.0475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1295.43641075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.77186244 PAW double counting = 1689.52508145 -1589.37723646 entropy T*S EENTRO = -0.23515279 eigenvalues EBANDS = -524.90053495 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.59233605 eV energy without entropy = -39.35718326 energy(sigma->0) = -39.51395179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.4668261E+00 (-0.7266360E+00) number of electron 63.9999996 magnetization augmentation part -1.0642553 magnetization Broyden mixing: rms(total) = 0.21944E+01 rms(broyden)= 0.21918E+01 rms(prec ) = 0.30280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3541 1.2794 0.3402 0.3402 0.3895 0.3394 0.3394 0.2208 0.1255 0.1255 0.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1298.81494873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.78847643 PAW double counting = 1707.13714696 -1607.01981996 entropy T*S EENTRO = -0.01876008 eigenvalues EBANDS = -522.19131181 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.05916219 eV energy without entropy = -40.04040210 energy(sigma->0) = -40.05290882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.8362584E+00 (-0.3423536E+00) number of electron 64.0000026 magnetization augmentation part -0.5192507 magnetization Broyden mixing: rms(total) = 0.10178E+01 rms(broyden)= 0.10164E+01 rms(prec ) = 0.14315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3624 1.3446 0.4930 0.4930 0.3354 0.3354 0.2774 0.2774 0.1297 0.1297 0.1302 0.0411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1296.91200366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.60974193 PAW double counting = 1711.70880011 -1611.56220229 entropy T*S EENTRO = -0.11745205 eigenvalues EBANDS = -523.00984286 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.22290381 eV energy without entropy = -39.10545177 energy(sigma->0) = -39.18375313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3780977E+00 (-0.1593254E+00) number of electron 64.0000033 magnetization augmentation part -0.8999655 magnetization Broyden mixing: rms(total) = 0.16016E+01 rms(broyden)= 0.16005E+01 rms(prec ) = 0.22166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3853 1.5075 0.7462 0.3321 0.3321 0.4131 0.3295 0.3295 0.2298 0.1218 0.1218 0.1192 0.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1298.01660573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.54196672 PAW double counting = 1720.84742729 -1620.70551473 entropy T*S EENTRO = -0.07675725 eigenvalues EBANDS = -522.25157283 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.60100152 eV energy without entropy = -39.52424426 energy(sigma->0) = -39.57541577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) : 0.3651856E+00 (-0.3614636E+00) number of electron 64.0000039 magnetization augmentation part -0.3534286 magnetization Broyden mixing: rms(total) = 0.10953E+01 rms(broyden)= 0.10939E+01 rms(prec ) = 0.15017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4089 1.7767 0.8769 0.3336 0.3336 0.3703 0.3703 0.3422 0.3422 0.1708 0.1208 0.1208 0.1165 0.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1294.23973919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.25931129 PAW double counting = 1716.51966994 -1616.33954580 entropy T*S EENTRO = -0.08241837 eigenvalues EBANDS = -525.41314881 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.23581593 eV energy without entropy = -39.15339756 energy(sigma->0) = -39.20834314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1414658E+00 (-0.1247034E+00) number of electron 64.0000042 magnetization augmentation part -0.1368433 magnetization Broyden mixing: rms(total) = 0.12466E+01 rms(broyden)= 0.12459E+01 rms(prec ) = 0.17484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4151 1.9036 1.1037 0.3336 0.3336 0.4103 0.4103 0.3183 0.3183 0.1680 0.1183 0.1183 0.1168 0.1168 0.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.74756494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.09065878 PAW double counting = 1710.11942109 -1609.92498831 entropy T*S EENTRO = -0.11591654 eigenvalues EBANDS = -526.85894687 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.37728177 eV energy without entropy = -39.26136523 energy(sigma->0) = -39.33864292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.1408916E+00 (-0.7836134E-01) number of electron 64.0000037 magnetization augmentation part -0.2084047 magnetization Broyden mixing: rms(total) = 0.10292E+01 rms(broyden)= 0.10290E+01 rms(prec ) = 0.14238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4194 1.9403 1.1365 0.3337 0.3337 0.4505 0.3891 0.3891 0.3198 0.3198 0.1954 0.1205 0.1205 0.1181 0.0833 0.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.52134253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.03522138 PAW double counting = 1712.01791362 -1611.82871953 entropy T*S EENTRO = -0.11739448 eigenvalues EBANDS = -526.88212359 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.23639012 eV energy without entropy = -39.11899564 energy(sigma->0) = -39.19725863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1745207E+00 (-0.1871548E-01) number of electron 64.0000030 magnetization augmentation part -0.3861854 magnetization Broyden mixing: rms(total) = 0.57181E+00 rms(broyden)= 0.57154E+00 rms(prec ) = 0.79604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4400 2.0295 1.3292 0.6612 0.3335 0.3335 0.4065 0.4065 0.3337 0.3337 0.2238 0.1618 0.1205 0.1205 0.1176 0.0877 0.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.49021476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.03978824 PAW double counting = 1711.35364983 -1611.17775366 entropy T*S EENTRO = -0.23654319 eigenvalues EBANDS = -525.61085093 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06186946 eV energy without entropy = -38.82532627 energy(sigma->0) = -38.98302173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.1493048E-01 (-0.4327036E-01) number of electron 64.0000025 magnetization augmentation part -0.6887902 magnetization Broyden mixing: rms(total) = 0.37270E+00 rms(broyden)= 0.37133E+00 rms(prec ) = 0.50257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4352 1.9654 1.5661 0.5222 0.5222 0.3335 0.3335 0.4136 0.3306 0.3306 0.2504 0.1888 0.1207 0.1207 0.1559 0.1164 0.0412 0.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1294.31036541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.01143633 PAW double counting = 1710.41468755 -1610.25464130 entropy T*S EENTRO = -0.33445459 eigenvalues EBANDS = -524.63365658 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04693898 eV energy without entropy = -38.71248439 energy(sigma->0) = -38.93545412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1018755E+00 (-0.3724075E-01) number of electron 64.0000018 magnetization augmentation part -0.6370094 magnetization Broyden mixing: rms(total) = 0.10859E+01 rms(broyden)= 0.10853E+01 rms(prec ) = 0.14728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4138 1.9662 1.5664 0.5398 0.5398 0.3335 0.3335 0.3981 0.3309 0.3309 0.2477 0.1765 0.1624 0.1207 0.1207 0.1161 0.0862 0.0412 0.0386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.60332686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94682337 PAW double counting = 1704.87347809 -1604.71090278 entropy T*S EENTRO = -0.28777981 eigenvalues EBANDS = -525.42716145 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14881443 eV energy without entropy = -38.86103462 energy(sigma->0) = -39.05288783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8861220E-01 (-0.2169009E-02) number of electron 64.0000020 magnetization augmentation part -0.5868576 magnetization Broyden mixing: rms(total) = 0.78145E+00 rms(broyden)= 0.78143E+00 rms(prec ) = 0.10633E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4374 2.0516 1.5053 0.6428 0.6428 0.3337 0.3337 0.4953 0.3163 0.3163 0.2962 0.2962 0.2623 0.1899 0.1207 0.1207 0.1400 0.1177 0.0412 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.44914000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.95371972 PAW double counting = 1704.90377583 -1604.73747994 entropy T*S EENTRO = -0.30272025 eigenvalues EBANDS = -525.48841260 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06020223 eV energy without entropy = -38.75748198 energy(sigma->0) = -38.95929548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3503988E-01 (-0.3115019E-01) number of electron 64.0000029 magnetization augmentation part -0.5175931 magnetization Broyden mixing: rms(total) = 0.30237E+00 rms(broyden)= 0.30028E+00 rms(prec ) = 0.41692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4496 1.9723 1.7650 0.7617 0.7617 0.6011 0.3337 0.3337 0.3218 0.3218 0.3233 0.2489 0.2489 0.2183 0.1207 0.1207 0.1511 0.1413 0.1177 0.0412 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.29309610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91135245 PAW double counting = 1706.49706530 -1606.32275162 entropy T*S EENTRO = -0.29137214 eigenvalues EBANDS = -525.58641526 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.02516236 eV energy without entropy = -38.73379022 energy(sigma->0) = -38.92803831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.3695054E-01 (-0.1812473E-01) number of electron 64.0000023 magnetization augmentation part -0.6127271 magnetization Broyden mixing: rms(total) = 0.34097E+00 rms(broyden)= 0.34073E+00 rms(prec ) = 0.46086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4640 1.9955 1.9955 0.8447 0.8447 0.5967 0.3337 0.3337 0.3245 0.3245 0.3605 0.3605 0.2250 0.2250 0.2067 0.1207 0.1207 0.1499 0.1349 0.1173 0.0412 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.36228003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86376551 PAW double counting = 1703.91499446 -1603.74291492 entropy T*S EENTRO = -0.32780314 eigenvalues EBANDS = -525.46792979 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06211289 eV energy without entropy = -38.73430975 energy(sigma->0) = -38.95284518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.3607685E-02 (-0.1204869E-02) number of electron 64.0000024 magnetization augmentation part -0.6101685 magnetization Broyden mixing: rms(total) = 0.25144E+00 rms(broyden)= 0.25141E+00 rms(prec ) = 0.34114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4914 2.4038 2.1094 0.9005 0.9005 0.5847 0.5847 0.3337 0.3337 0.3260 0.3260 0.3395 0.2367 0.2367 0.2418 0.1886 0.1207 0.1207 0.1386 0.1386 0.1174 0.0412 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.23465199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83485707 PAW double counting = 1702.97787579 -1602.80382741 entropy T*S EENTRO = -0.33556521 eigenvalues EBANDS = -525.55724848 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05850521 eV energy without entropy = -38.72294000 energy(sigma->0) = -38.94665014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.2553627E-01 (-0.1503583E-01) number of electron 64.0000029 magnetization augmentation part -0.5563729 magnetization Broyden mixing: rms(total) = 0.46539E+00 rms(broyden)= 0.46480E+00 rms(prec ) = 0.63584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5109 2.7328 2.0911 1.1349 0.8938 0.6464 0.6464 0.3337 0.3337 0.3222 0.3222 0.3439 0.3439 0.2272 0.2272 0.2175 0.1207 0.1207 0.1677 0.0412 0.1444 0.1351 0.1174 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1293.03096583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79897522 PAW double counting = 1703.45215995 -1603.27251629 entropy T*S EENTRO = -0.27993406 eigenvalues EBANDS = -525.81181548 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08404148 eV energy without entropy = -38.80410742 energy(sigma->0) = -38.99073013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) : 0.7881930E-02 (-0.3555081E-02) number of electron 64.0000030 magnetization augmentation part -0.4688080 magnetization Broyden mixing: rms(total) = 0.42204E+00 rms(broyden)= 0.42195E+00 rms(prec ) = 0.56957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5229 2.9121 2.1243 1.2546 0.7433 0.7433 0.7395 0.3337 0.3337 0.4074 0.4074 0.3241 0.3241 0.2286 0.2286 0.2531 0.2531 0.1754 0.1207 0.1207 0.0412 0.1384 0.1384 0.1174 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.55397209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76786814 PAW double counting = 1701.86650422 -1601.68197524 entropy T*S EENTRO = -0.27342114 eigenvalues EBANDS = -526.26121846 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07615955 eV energy without entropy = -38.80273841 energy(sigma->0) = -38.98501917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) : 0.1184714E-01 (-0.2211217E-02) number of electron 64.0000028 magnetization augmentation part -0.5266115 magnetization Broyden mixing: rms(total) = 0.25355E+00 rms(broyden)= 0.25351E+00 rms(prec ) = 0.34232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5549 3.2255 2.1715 1.3909 0.9079 0.9079 0.6816 0.3337 0.3337 0.4876 0.4876 0.3238 0.3238 0.3302 0.3302 0.2309 0.2309 0.2343 0.0412 0.1207 0.1207 0.1752 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.75893825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77367304 PAW double counting = 1701.93748197 -1601.75721203 entropy T*S EENTRO = -0.29909011 eigenvalues EBANDS = -526.02028204 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06431241 eV energy without entropy = -38.76522230 energy(sigma->0) = -38.96461571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1322158E-02 (-0.3287372E-03) number of electron 64.0000027 magnetization augmentation part -0.5223652 magnetization Broyden mixing: rms(total) = 0.17334E+00 rms(broyden)= 0.17329E+00 rms(prec ) = 0.23402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5706 3.1151 2.2500 1.4192 0.9807 0.9807 0.7968 0.6359 0.6359 0.3337 0.3337 0.3985 0.3985 0.3238 0.3238 0.2304 0.2304 0.2698 0.2398 0.0412 0.1207 0.1207 0.1750 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.74405001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77081861 PAW double counting = 1702.24809064 -1602.07027276 entropy T*S EENTRO = -0.30313949 eigenvalues EBANDS = -526.02713658 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06563457 eV energy without entropy = -38.76249508 energy(sigma->0) = -38.96458807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.2437257E-02 (-0.1466556E-03) number of electron 64.0000027 magnetization augmentation part -0.5275148 magnetization Broyden mixing: rms(total) = 0.12799E+00 rms(broyden)= 0.12796E+00 rms(prec ) = 0.17422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6020 3.3258 2.2280 1.4924 1.4924 0.8641 0.8641 0.7361 0.7361 0.3337 0.3337 0.4518 0.4518 0.3778 0.3239 0.3239 0.2782 0.2306 0.2306 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.77631481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77165822 PAW double counting = 1703.17549465 -1602.99931655 entropy T*S EENTRO = -0.30653116 eigenvalues EBANDS = -525.99311718 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06807183 eV energy without entropy = -38.76154066 energy(sigma->0) = -38.96589477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3482433E-02 (-0.3492892E-02) number of electron 64.0000024 magnetization augmentation part -0.5772591 magnetization Broyden mixing: rms(total) = 0.17307E+00 rms(broyden)= 0.17276E+00 rms(prec ) = 0.23405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6132 3.5550 2.2394 1.2560 1.2560 1.2389 1.2389 0.7057 0.7057 0.3337 0.3337 0.4717 0.4717 0.4371 0.3239 0.3239 0.3616 0.2774 0.2306 0.2306 0.2386 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.89201583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77549694 PAW double counting = 1703.42233442 -1603.24828494 entropy T*S EENTRO = -0.32874199 eigenvalues EBANDS = -525.86039786 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07155426 eV energy without entropy = -38.74281227 energy(sigma->0) = -38.96197360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.1825462E-02 (-0.1188771E-02) number of electron 64.0000026 magnetization augmentation part -0.5401774 magnetization Broyden mixing: rms(total) = 0.48528E-01 rms(broyden)= 0.48393E-01 rms(prec ) = 0.68321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6356 3.8287 2.3132 1.5109 1.5109 1.2570 0.9899 0.7101 0.7101 0.6474 0.3337 0.3337 0.5208 0.4218 0.4218 0.3239 0.3239 0.3562 0.2800 0.2306 0.2306 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.78830584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76941156 PAW double counting = 1703.88064206 -1603.70388600 entropy T*S EENTRO = -0.31523145 eigenvalues EBANDS = -525.97241413 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06972880 eV energy without entropy = -38.75449734 energy(sigma->0) = -38.96465165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1358283E-02 (-0.6097547E-03) number of electron 64.0000025 magnetization augmentation part -0.5743314 magnetization Broyden mixing: rms(total) = 0.93103E-01 rms(broyden)= 0.93055E-01 rms(prec ) = 0.12575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 4.2481 2.5740 1.4445 1.4445 1.4028 1.4028 0.8862 0.7407 0.7407 0.3337 0.3337 0.5191 0.5191 0.3239 0.3239 0.3910 0.3910 0.3492 0.2805 0.2306 0.2306 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.89728558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77365154 PAW double counting = 1704.06296117 -1603.88716394 entropy T*S EENTRO = -0.32581136 eigenvalues EBANDS = -525.85749391 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07108708 eV energy without entropy = -38.74527572 energy(sigma->0) = -38.96248329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.4858540E-03 (-0.4301689E-04) number of electron 64.0000025 magnetization augmentation part -0.5679110 magnetization Broyden mixing: rms(total) = 0.65016E-01 rms(broyden)= 0.65013E-01 rms(prec ) = 0.88049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6907 4.5040 2.6453 1.6297 1.6297 1.3603 1.3603 0.8244 0.8244 0.3337 0.3337 0.6078 0.5939 0.5939 0.4673 0.3239 0.3239 0.3898 0.3898 0.3559 0.2799 0.2306 0.2306 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.87717668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77241150 PAW double counting = 1704.12608453 -1603.94926014 entropy T*S EENTRO = -0.32355979 eigenvalues EBANDS = -525.87915566 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07060123 eV energy without entropy = -38.74704144 energy(sigma->0) = -38.96274796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.7162173E-04 (-0.2786379E-03) number of electron 64.0000026 magnetization augmentation part -0.5509035 magnetization Broyden mixing: rms(total) = 0.20988E-01 rms(broyden)= 0.20804E-01 rms(prec ) = 0.28386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 4.7269 2.7906 1.7705 1.6147 1.4529 1.4529 0.8975 0.8975 0.7046 0.7046 0.3337 0.3337 0.5218 0.5218 0.3239 0.3239 0.3907 0.3907 0.3691 0.3691 0.2797 0.2306 0.2306 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.83156312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76951935 PAW double counting = 1704.25826332 -1604.08032262 entropy T*S EENTRO = -0.31688469 eigenvalues EBANDS = -525.92959686 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07052960 eV energy without entropy = -38.75364492 energy(sigma->0) = -38.96490138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.4479193E-03 (-0.5793195E-04) number of electron 64.0000026 magnetization augmentation part -0.5545282 magnetization Broyden mixing: rms(total) = 0.23275E-01 rms(broyden)= 0.23261E-01 rms(prec ) = 0.32242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 4.8936 2.8156 1.7941 1.6606 1.6606 1.5022 0.9179 0.9179 0.7499 0.7499 0.3337 0.3337 0.5921 0.5921 0.4601 0.3239 0.3239 0.4082 0.3871 0.3871 0.3610 0.2798 0.2306 0.2306 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.83585287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76953394 PAW double counting = 1704.16823724 -1603.99042441 entropy T*S EENTRO = -0.31971105 eigenvalues EBANDS = -525.92281539 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07097752 eV energy without entropy = -38.75126647 energy(sigma->0) = -38.96440717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) : 0.8063756E-04 (-0.9863637E-05) number of electron 64.0000026 magnetization augmentation part -0.5581033 magnetization Broyden mixing: rms(total) = 0.89567E-02 rms(broyden)= 0.89408E-02 rms(prec ) = 0.12121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 4.9758 2.8269 1.8631 1.7496 1.7496 1.3322 1.0864 0.8755 0.8755 0.6850 0.6850 0.3337 0.3337 0.5594 0.5594 0.3239 0.3239 0.4210 0.4210 0.3907 0.3907 0.3595 0.2798 0.2306 0.2306 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.85565129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77056997 PAW double counting = 1704.19814746 -1604.02052189 entropy T*S EENTRO = -0.31978212 eigenvalues EBANDS = -525.90371402 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07089689 eV energy without entropy = -38.75111476 energy(sigma->0) = -38.96430284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.8172897E-04 (-0.1560213E-04) number of electron 64.0000026 magnetization augmentation part -0.5583963 magnetization Broyden mixing: rms(total) = 0.16300E-01 rms(broyden)= 0.16275E-01 rms(prec ) = 0.22545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7572 5.0742 2.8824 2.1572 1.7509 1.7509 1.3085 1.3085 0.9095 0.9095 0.7248 0.7248 0.3337 0.3337 0.6167 0.6167 0.4944 0.4944 0.3239 0.3239 0.4062 0.3888 0.3888 0.3621 0.2306 0.2306 0.2798 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.86555018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77111341 PAW double counting = 1704.24799902 -1604.07040788 entropy T*S EENTRO = -0.31880413 eigenvalues EBANDS = -525.89538386 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07097861 eV energy without entropy = -38.75217448 energy(sigma->0) = -38.96471057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) : 0.2603040E-04 (-0.3972142E-05) number of electron 64.0000026 magnetization augmentation part -0.5568651 magnetization Broyden mixing: rms(total) = 0.60251E-02 rms(broyden)= 0.60193E-02 rms(prec ) = 0.82596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7674 5.1974 3.1515 2.0852 1.8413 1.8413 1.5049 0.9933 0.9933 0.9325 0.7003 0.7003 0.6590 0.6590 0.6695 0.3337 0.3337 0.4586 0.4586 0.3239 0.3239 0.4122 0.3864 0.3864 0.3602 0.2306 0.2306 0.2798 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.85860296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77099213 PAW double counting = 1704.20274239 -1604.02511451 entropy T*S EENTRO = -0.31896306 eigenvalues EBANDS = -525.90206159 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07095258 eV energy without entropy = -38.75198952 energy(sigma->0) = -38.96463156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.1928717E-04 (-0.9957642E-06) number of electron 64.0000026 magnetization augmentation part -0.5555834 magnetization Broyden mixing: rms(total) = 0.37114E-02 rms(broyden)= 0.37058E-02 rms(prec ) = 0.50569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7931 5.4013 3.2998 2.1506 2.1506 1.7210 1.7210 1.0840 1.0840 0.8555 0.8555 0.7989 0.7989 0.6395 0.6395 0.3337 0.3337 0.3239 0.3239 0.4661 0.4661 0.4564 0.3870 0.3870 0.3859 0.3612 0.2306 0.2306 0.2798 0.2384 0.0412 0.1207 0.1207 0.1751 0.1174 0.1385 0.1385 0.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.85424930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77079306 PAW double counting = 1704.18105200 -1604.00351191 entropy T*S EENTRO = -0.31875417 eigenvalues EBANDS = -525.90635656 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07097187 eV energy without entropy = -38.75221770 energy(sigma->0) = -38.96472048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.1261916E-04 (-0.1782006E-05) number of electron 64.0000026 magnetization augmentation part -0.5561698 magnetization Broyden mixing: rms(total) = 0.39676E-02 rms(broyden)= 0.39584E-02 rms(prec ) = 0.54535E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8025 5.5541 3.5266 2.4266 1.8611 1.6859 1.6859 1.1041 1.1041 0.9738 0.9738 0.7439 0.7439 0.6746 0.6746 0.3337 0.3337 0.5616 0.5616 0.3239 0.3239 0.4401 0.4401 0.3868 0.3868 0.3888 0.3613 0.2306 0.2306 0.2798 0.2384 0.0412 0.1207 0.1207 0.1751 0.0873 0.1174 0.1385 0.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.85402198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77065327 PAW double counting = 1704.13194056 -1603.95439401 entropy T*S EENTRO = -0.31921288 eigenvalues EBANDS = -525.90600447 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07098449 eV energy without entropy = -38.75177161 energy(sigma->0) = -38.96458020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.3626912E-05 (-0.4123103E-06) number of electron 64.0000026 magnetization augmentation part -0.5561698 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.58593642 -Hartree energ DENC = -1292.85639449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77071549 PAW double counting = 1704.11481221 -1603.93721596 entropy T*S EENTRO = -0.31918947 eigenvalues EBANDS = -525.90377090 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07098812 eV energy without entropy = -38.75179865 energy(sigma->0) = -38.96459163 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8405 2 -74.0350 3 -74.1471 4 -96.2415 5 -95.8700 6 -96.0834 7 -95.5713 8 -94.7898 9 -95.7091 10 -79.0174 11 -39.9377 12 -40.6870 13 -39.8700 14 -40.7814 15 -40.0322 16 -40.3348 17 -40.3536 18 -40.8637 19 -40.3710 20 -42.9205 21 -40.7952 22 -40.9355 23 -40.9313 24 -40.3233 25 -41.0072 26 -40.7637 27 -41.0386 28 -40.6033 29 -41.0158 E-fermi : -4.8687 XC(G=0): -3.1471 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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2.00000 4 -16.3499 2.00000 5 -13.0000 2.00000 6 -11.7510 2.00000 7 -11.6469 2.00000 8 -11.5823 2.00000 9 -11.5687 2.00000 10 -11.0039 2.00000 11 -7.2771 2.00000 12 -7.1759 2.00000 13 -6.5849 2.00000 14 -6.5592 2.00000 15 -6.4297 2.00000 16 -6.3449 2.00000 17 -5.9823 2.00000 18 -5.6899 2.00000 19 -5.5707 2.00001 20 -5.3971 2.00120 21 -5.3218 2.00619 22 -5.2085 2.03716 23 -5.1364 2.06752 24 -5.1072 2.07058 25 -5.0713 2.05285 26 -5.0261 1.97321 27 -4.9818 1.80802 28 -4.9481 1.61665 29 -4.9391 1.55665 30 -4.9306 1.49731 31 -4.9057 1.30686 32 -4.8806 1.10051 33 -4.8535 0.87195 34 -4.8365 0.73165 35 -4.8287 0.66897 36 -4.7887 0.37907 37 -4.7680 0.25582 38 -4.7541 0.18478 39 -4.6505 -0.06435 40 -4.6192 -0.07076 41 -4.5477 -0.04565 42 -4.4343 -0.00882 43 -4.3341 -0.00103 44 -4.2524 -0.00012 45 -4.1821 -0.00001 46 -4.0636 -0.00000 47 -3.9561 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7589 2.00000 2 -16.5799 2.00000 3 -16.3717 2.00000 4 -16.3498 2.00000 5 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9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.920 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000 16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.355 0.002 0.001 -10.201 0.003 0.001 0.001 0.001 0.002 -7.356 0.004 0.003 -10.203 0.007 0.000 0.000 0.001 0.004 -7.338 0.001 0.007 -10.175 0.001 0.001 -10.201 0.003 0.001 -13.502 0.004 0.002 -0.002 -0.002 0.003 -10.203 0.007 0.004 -13.504 0.010 0.000 0.000 0.001 0.007 -10.175 0.002 0.010 -13.463 total augmentation occupancy for first ion, spin component: 1 2.803 -0.460 -0.073 0.241 -0.002 0.013 -0.032 -0.001 -0.460 0.185 0.094 -0.318 0.005 -0.012 0.031 -0.001 -0.073 0.094 1.098 -0.045 0.059 -0.048 0.028 -0.023 0.241 -0.318 -0.045 1.176 0.018 0.028 -0.091 0.010 -0.002 0.005 0.059 0.018 1.281 -0.023 0.010 -0.059 0.013 -0.012 -0.048 0.028 -0.023 0.003 -0.004 0.002 -0.032 0.031 0.028 -0.091 0.010 -0.004 0.009 -0.001 -0.001 -0.001 -0.023 0.010 -0.059 0.002 -0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -233.41482 94.84279 -321.01599 4.77346 -55.55684 8.01585 Hartree 358.74826 657.03282 277.01299 -4.26523 -55.24506 -2.55307 E(xc) -195.15959 -195.36223 -195.15336 -0.10187 -0.35428 -0.04227 Local -759.52706 -1380.28793 -586.12027 -6.30455 109.12239 -10.29178 n-local 165.67644 171.97678 164.19929 3.18360 4.69281 1.49309 augment -33.36711 -34.13389 -32.87734 -0.63346 -0.50096 -0.16815 Kinetic 665.16999 655.59762 661.54283 7.70044 4.77259 4.39604 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.4045970 -24.8647523 -26.9425602 4.3524075 6.9306558 0.8497005 in kB -19.5855772 -18.4433993 -19.9846107 3.2283929 5.1408053 0.6302643 external PRESSURE = -19.3378624 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 ----------------------------------------------------------------------------------------------- 0.149E+02 0.250E+01 0.191E+02 -.143E+02 0.315E-01 -.279E+02 -.391E-01 -.380E+01 0.135E+02 0.348E-04 0.358E-03 -.102E-02 0.174E+02 0.205E+02 -.234E+02 -.155E+02 -.230E+02 0.258E+02 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0.584E-01 0.359E+00 0.146E-01 -.369E-03 0.241E-03 0.247E-03 0.406E+01 0.366E+01 0.912E+01 -.440E+01 -.281E+01 -.884E+01 -.315E-01 0.125E+00 0.857E-01 0.337E-03 0.200E-03 -.334E-03 -.255E+01 0.536E+01 0.773E+01 0.240E+01 -.466E+01 -.725E+01 -.285E-01 0.542E-01 0.445E-01 0.434E-03 -.107E-02 -.778E-03 ----------------------------------------------------------------------------------------------- 0.305E+01 0.937E+01 0.140E+02 0.577E-14 -.107E-13 0.711E-14 -.304E+01 -.936E+01 -.140E+02 0.582E-03 -.456E-02 -.593E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.14910 11.77609 7.69994 0.539435 -1.275325 4.724452 14.41891 7.86501 9.37146 -1.066284 1.498232 -1.111264 7.17047 4.93713 5.22164 0.604581 -0.727876 -0.356006 1.26004 3.78538 9.27610 -0.609772 -0.322582 -1.194125 3.78140 0.73541 5.89772 1.380470 0.935333 -1.005568 6.50977 1.44923 10.03945 -0.798132 -0.380631 -0.339925 2.88622 0.11767 9.79785 -1.225759 0.132745 -2.108618 11.95275 1.39819 7.02407 -3.781209 -6.260951 -4.789062 0.42589 9.11996 3.96718 1.845669 -1.965832 -0.815027 2.10029 5.39343 4.67041 -0.247303 0.177061 0.040731 1.34555 7.50841 3.68151 -1.118631 1.711828 0.490350 7.59970 7.87519 2.10396 -0.052929 -0.037773 0.081138 5.12771 1.62165 4.78085 -1.622464 -1.122023 1.467977 12.63127 10.75541 9.75490 -0.109934 -0.829586 -0.677345 1.70249 9.66761 0.70337 -0.156474 0.051198 0.400349 4.10992 8.93349 4.06392 -0.395326 0.208684 0.014766 4.47236 6.61695 8.84903 0.316398 0.085358 0.012245 10.08916 9.09796 9.99981 0.208558 0.375198 -0.112259 14.91866 3.82290 6.42784 0.634821 0.011114 0.966613 12.45440 2.36980 7.62140 3.564212 6.581051 3.541732 10.05063 3.77591 5.57072 0.146957 -0.659719 -0.213740 11.74925 2.19847 4.43661 0.185025 -0.679544 1.010598 0.46237 10.87579 9.02359 1.356070 1.898293 -2.778759 12.29398 4.22051 9.34728 0.359908 -0.074224 -0.044494 13.30514 9.36234 8.26351 0.882624 -0.929650 1.766058 7.45077 9.76348 8.87452 -0.489569 -2.048127 0.095648 6.86846 7.91304 8.83968 0.191475 1.923236 0.034180 12.80869 0.09916 4.19575 -0.366951 0.976764 0.369132 8.38396 2.43348 3.77289 -0.175467 0.747747 0.530224 ----------------------------------------------------------------------------------- total drift: 0.011655 0.001456 -0.003664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0709881175 eV energy without entropy= -38.7517986468 energy(sigma->0) = -38.96459163 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.719 2 1.137 1.567 0.000 2.704 3 1.141 1.560 0.000 2.701 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.404 6 0.948 0.469 0.001 1.417 7 0.939 0.446 0.004 1.388 8 0.923 0.660 0.059 1.641 9 0.937 0.464 0.009 1.411 10 1.324 2.524 0.000 3.848 11 0.113 0.000 0.000 0.113 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 0.100 0.000 0.000 0.100 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 0.189 0.001 0.000 0.190 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 0.094 0.000 0.000 0.094 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 10.15 0.09 22.55 total amount of memory used by VASP MPI-rank0 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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): 40.560 User time (sec): 38.697 System time (sec): 1.863 Elapsed time (sec): 40.672 Maximum memory used (kb): 1243192. Average memory used (kb): N/A Minor page faults: 212789 Major page faults: 0 Voluntary context switches: 517