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 2024.03.31 22:18:59 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 1.11 0.77 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 C 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 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 = 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 2 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (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 0.331 0.529 0.489- 11 1.65 12 1.67 4 1.86 3 1.88 2 0.524 0.500 0.435- 14 1.65 13 1.66 7 1.88 8 1.89 3 0.312 0.638 0.434- 15 1.10 17 1.10 16 1.10 1 1.88 4 0.276 0.438 0.461- 18 1.10 20 1.10 19 1.10 1 1.86 5 0.363 0.598 0.650- 23 1.10 22 1.10 21 1.11 11 1.42 6 0.416 0.214 0.413- 24 1.10 26 1.10 25 1.10 31 1.10 7 0.582 0.579 0.388- 27 1.10 29 1.10 28 1.10 2 1.88 8 0.445 0.545 0.412- 30 1.11 32 1.11 12 1.42 2 1.89 9 0.579 0.524 0.599- 35 1.10 34 1.10 33 1.10 13 1.42 10 0.574 0.339 0.395- 37 1.10 38 1.10 36 1.10 14 1.42 11 0.328 0.538 0.599- 5 1.42 1 1.65 12 0.399 0.494 0.455- 8 1.42 1 1.67 13 0.534 0.486 0.543- 9 1.42 2 1.66 14 0.527 0.403 0.384- 10 1.42 2 1.65 15 0.266 0.659 0.451- 3 1.10 16 0.315 0.633 0.360- 3 1.10 17 0.343 0.692 0.454- 3 1.10 18 0.230 0.454 0.483- 4 1.10 19 0.290 0.375 0.494- 4 1.10 20 0.275 0.425 0.389- 4 1.10 21 0.357 0.668 0.629- 5 1.11 22 0.412 0.581 0.647- 5 1.10 23 0.349 0.592 0.720- 5 1.10 24 0.434 0.267 0.370- 6 1.10 25 0.384 0.172 0.375- 6 1.10 26 0.393 0.245 0.469- 6 1.10 27 0.574 0.591 0.317- 7 1.10 28 0.629 0.552 0.394- 7 1.10 29 0.581 0.644 0.422- 7 1.10 30 0.444 0.616 0.431- 8 1.11 31 0.454 0.173 0.438- 6 1.10 32 0.438 0.543 0.339- 8 1.11 33 0.572 0.596 0.609- 9 1.10 34 0.625 0.514 0.573- 9 1.10 35 0.576 0.491 0.665- 9 1.10 36 0.616 0.361 0.362- 10 1.10 37 0.559 0.276 0.363- 10 1.10 38 0.583 0.326 0.466- 10 1.10 LATTYP: Found a simple tetragonal cell. ALAT = 15.0000000000 C/A-ratio = 1.4666666667 Lattice vectors: A1 = ( 0.0000000000, 15.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 15.0000000000) A3 = ( 22.0000000000, 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained 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 : 4950.0000 direct lattice vectors reciprocal lattice vectors 22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.330634850 0.528567410 0.488681630 0.524043740 0.500340770 0.434772870 0.312311320 0.637776350 0.433597190 0.276324710 0.437548810 0.460885360 0.363475870 0.597664640 0.650184630 0.416223570 0.214012200 0.412795620 0.582286800 0.579124880 0.388218200 0.445112080 0.544932080 0.411766280 0.579125950 0.523944260 0.599355030 0.574103810 0.338765930 0.394773850 0.327770150 0.537758900 0.598502900 0.399050520 0.494257730 0.455219130 0.534081020 0.485871440 0.543231260 0.526742040 0.402610520 0.384001560 0.265895930 0.658701580 0.451317410 0.314632810 0.632628530 0.360438050 0.343235770 0.691835060 0.453824220 0.229947430 0.453657950 0.482961360 0.290277910 0.375313220 0.493866330 0.275394170 0.425290970 0.388583380 0.357186170 0.667683610 0.629073930 0.412264430 0.580751140 0.646588920 0.348682670 0.592131640 0.720037270 0.434389910 0.266586870 0.369535600 0.384205960 0.172196540 0.375417820 0.392796140 0.245239920 0.469282790 0.573681990 0.590818730 0.316892370 0.628654040 0.552232650 0.394334500 0.581402900 0.644138790 0.422217430 0.443517310 0.616270880 0.430769730 0.453635220 0.172536790 0.437768700 0.438229840 0.542922260 0.338560100 0.571775440 0.596113370 0.608932210 0.625423040 0.513931510 0.572849850 0.576199440 0.491176030 0.664824220 0.616453230 0.361064490 0.362065140 0.559401730 0.276127260 0.363355490 0.583496470 0.325713430 0.465837670 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 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.045454545 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.045454545 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 66 number of dos NEDOS = 301 number of ions NIONS = 38 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 691200 max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 4868 dimension x,y,z NGX = 108 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160 support grid NGXF= 216 NGYF= 160 NGZF= 160 ions per type = 2 8 4 24 NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.32, 17.73, 17.73 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. 35.88 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.111E-25a.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 = 28.09 12.01 16.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.77 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 88.0000 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 = 0.38E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 130.26 879.06 Fermi-wavevector in a.u.,A,eV,Ry = 0.427268 0.807420 2.483855 0.182558 Thomas-Fermi vector in A = 1.393812 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 22 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 : 4950.00 direct lattice vectors reciprocal lattice vectors 22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.33063485 0.52856741 0.48868163 0.52404374 0.50034077 0.43477287 0.31231132 0.63777635 0.43359719 0.27632471 0.43754881 0.46088536 0.36347587 0.59766464 0.65018463 0.41622357 0.21401220 0.41279562 0.58228680 0.57912488 0.38821820 0.44511208 0.54493208 0.41176628 0.57912595 0.52394426 0.59935503 0.57410381 0.33876593 0.39477385 0.32777015 0.53775890 0.59850290 0.39905052 0.49425773 0.45521913 0.53408102 0.48587144 0.54323126 0.52674204 0.40261052 0.38400156 0.26589593 0.65870158 0.45131741 0.31463281 0.63262853 0.36043805 0.34323577 0.69183506 0.45382422 0.22994743 0.45365795 0.48296136 0.29027791 0.37531322 0.49386633 0.27539417 0.42529097 0.38858338 0.35718617 0.66768361 0.62907393 0.41226443 0.58075114 0.64658892 0.34868267 0.59213164 0.72003727 0.43438991 0.26658687 0.36953560 0.38420596 0.17219654 0.37541782 0.39279614 0.24523992 0.46928279 0.57368199 0.59081873 0.31689237 0.62865404 0.55223265 0.39433450 0.58140290 0.64413879 0.42221743 0.44351731 0.61627088 0.43076973 0.45363522 0.17253679 0.43776870 0.43822984 0.54292226 0.33856010 0.57177544 0.59611337 0.60893221 0.62542304 0.51393151 0.57284985 0.57619944 0.49117603 0.66482422 0.61645323 0.36106449 0.36206514 0.55940173 0.27612726 0.36335549 0.58349647 0.32571343 0.46583767 position of ions in cartesian coordinates (Angst): 7.27396670 7.92851115 7.33022445 11.52896228 7.50511155 6.52159305 6.87084904 9.56664525 6.50395785 6.07914362 6.56323215 6.91328040 7.99646914 8.96496960 9.75276945 9.15691854 3.21018300 6.19193430 12.81030960 8.68687320 5.82327300 9.79246576 8.17398120 6.17649420 12.74077090 7.85916390 8.99032545 12.63028382 5.08148895 5.92160775 7.21094330 8.06638350 8.97754350 8.77911144 7.41386595 6.82828695 11.74978244 7.28807160 8.14846890 11.58832488 6.03915780 5.76002340 5.84971046 9.88052370 6.76976115 6.92192182 9.48942795 5.40657075 7.55118694 10.37752590 6.80736330 5.05884346 6.80486925 7.24442040 6.38611402 5.62969830 7.40799495 6.05867174 6.37936455 5.82875070 7.85809574 10.01525415 9.43610895 9.06981746 8.71126710 9.69883380 7.67101874 8.88197460 10.80055905 9.55657802 3.99880305 5.54303400 8.45253112 2.58294810 5.63126730 8.64151508 3.67859880 7.03924185 12.62100378 8.86228095 4.75338555 13.83038888 8.28348975 5.91501750 12.79086380 9.66208185 6.33326145 9.75738082 9.24406320 6.46154595 9.97997484 2.58805185 6.56653050 9.64105648 8.14383390 5.07840150 12.57905968 8.94170055 9.13398315 13.75930688 7.70897265 8.59274775 12.67638768 7.36764045 9.97236330 13.56197106 5.41596735 5.43097710 12.30683806 4.14190890 5.45033235 12.83692234 4.88570145 6.98756505 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971 maximum and minimum number of plane-waves per node : 89971 89971 maximum number of plane-waves: 89971 maximum index in each direction: IXMAX= 35 IYMAX= 24 IZMAX= 24 IXMIN= -35 IYMIN= -24 IZMIN= -24 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 144 to avoid them WARNING: aliasing errors must be expected set NGY to 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 292522. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3482. kBytes fftplans : 65386. kBytes grid : 161786. kBytes one-center: 116. kBytes wavefun : 31752. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 71 NGY = 49 NGZ = 49 (NGX =216 NGY =160 NGZ =160) gives a total of 170471 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 88.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1498 Maximum index for augmentation-charges 1510 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.104 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 2x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 168 total energy-change (2. order) : 0.6438568E+03 (-0.2085663E+04) number of electron 88.0000000 magnetization augmentation part 88.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -8952.85442985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 252.72355182 PAW double counting = 2481.83853630 -2458.61496860 entropy T*S EENTRO = 0.04688622 eigenvalues EBANDS = -589.68302758 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 643.85677798 eV energy without entropy = 643.80989176 energy(sigma->0) = 643.84114924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5622255E+03 (-0.5218810E+03) number of electron 88.0000000 magnetization augmentation part 88.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -8952.85442985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 252.72355182 PAW double counting = 2481.83853630 -2458.61496860 entropy T*S EENTRO = 0.02990050 eigenvalues EBANDS = -1151.89150595 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 81.63131389 eV energy without entropy = 81.60141339 energy(sigma->0) = 81.62134706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.2775329E+03 (-0.2763244E+03) number of electron 88.0000000 magnetization augmentation part 88.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -8952.85442985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 252.72355182 PAW double counting = 2481.83853630 -2458.61496860 entropy T*S EENTRO = 0.01159662 eigenvalues EBANDS = -1429.40606414 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -195.90154818 eV energy without entropy = -195.91314480 energy(sigma->0) = -195.90541372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 174 total energy-change (2. order) :-0.3013493E+02 (-0.3004329E+02) number of electron 88.0000000 magnetization augmentation part 88.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -8952.85442985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 252.72355182 PAW double counting = 2481.83853630 -2458.61496860 entropy T*S EENTRO = 0.01161127 eigenvalues EBANDS = -1459.54101170 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -226.03648109 eV energy without entropy = -226.04809236 energy(sigma->0) = -226.04035151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 174 total energy-change (2. order) :-0.7284817E+00 (-0.7278863E+00) number of electron 87.9999983 magnetization augmentation part 4.1866476 magnetization Broyden mixing: rms(total) = 0.27050E+01 rms(broyden)= 0.27029E+01 rms(prec ) = 0.29094E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -8952.85442985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 252.72355182 PAW double counting = 2481.83853630 -2458.61496860 entropy T*S EENTRO = 0.01161341 eigenvalues EBANDS = -1460.26949553 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -226.76496278 eV energy without entropy = -226.77657619 energy(sigma->0) = -226.76883392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) : 0.2050188E+02 (-0.4860876E+01) number of electron 87.9999985 magnetization augmentation part 3.6034740 magnetization Broyden mixing: rms(total) = 0.13277E+01 rms(broyden)= 0.13274E+01 rms(prec ) = 0.13946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 1.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9145.62167767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 263.66574231 PAW double counting = 4171.49252702 -4150.40763447 entropy T*S EENTRO = 0.01436070 eigenvalues EBANDS = -1255.80663030 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -206.26308273 eV energy without entropy = -206.27744343 energy(sigma->0) = -206.26786963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) : 0.2929169E+01 (-0.8058835E+00) number of electron 87.9999986 magnetization augmentation part 3.4816205 magnetization Broyden mixing: rms(total) = 0.64290E+00 rms(broyden)= 0.64274E+00 rms(prec ) = 0.67464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 1.3649 1.7143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9243.42435767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 269.44972182 PAW double counting = 6101.10647021 -6080.43290437 entropy T*S EENTRO = 0.01603642 eigenvalues EBANDS = -1160.44910951 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -203.33391343 eV energy without entropy = -203.34994985 energy(sigma->0) = -203.33925890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 174 total energy-change (2. order) : 0.8187529E+00 (-0.1061663E+00) number of electron 87.9999985 magnetization augmentation part 3.5225532 magnetization Broyden mixing: rms(total) = 0.16531E+00 rms(broyden)= 0.16527E+00 rms(prec ) = 0.19235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 2.2883 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9289.15517740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 272.17958435 PAW double counting = 7157.24605782 -7136.49073841 entropy T*S EENTRO = 0.01423973 eigenvalues EBANDS = -1116.70935631 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.51516054 eV energy without entropy = -202.52940028 energy(sigma->0) = -202.51990712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 174 total energy-change (2. order) : 0.1687759E+00 (-0.1955144E-01) number of electron 87.9999985 magnetization augmentation part 3.4954874 magnetization Broyden mixing: rms(total) = 0.60244E-01 rms(broyden)= 0.60212E-01 rms(prec ) = 0.85773E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 2.2237 1.0823 1.0823 1.6076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9319.42899391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 273.64624740 PAW double counting = 7512.25406683 -7491.56393806 entropy T*S EENTRO = 0.01436941 eigenvalues EBANDS = -1087.66836604 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.34638468 eV energy without entropy = -202.36075410 energy(sigma->0) = -202.35117449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) : 0.3410431E-01 (-0.3970187E-02) number of electron 87.9999985 magnetization augmentation part 3.4907244 magnetization Broyden mixing: rms(total) = 0.36374E-01 rms(broyden)= 0.36364E-01 rms(prec ) = 0.58697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 2.0812 2.0812 1.1209 1.2345 1.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9331.19784582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 273.88426118 PAW double counting = 7508.44866919 -7487.71454485 entropy T*S EENTRO = 0.01451266 eigenvalues EBANDS = -1076.14756241 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.31228037 eV energy without entropy = -202.32679304 energy(sigma->0) = -202.31711793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) : 0.2017868E-01 (-0.1432846E-02) number of electron 87.9999985 magnetization augmentation part 3.4942175 magnetization Broyden mixing: rms(total) = 0.19032E-01 rms(broyden)= 0.19027E-01 rms(prec ) = 0.37229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6209 2.6264 2.6264 1.2073 1.0921 1.0866 1.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9343.66923273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.06702104 PAW double counting = 7476.81646185 -7456.05386714 entropy T*S EENTRO = 0.01423173 eigenvalues EBANDS = -1063.86694611 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.29210169 eV energy without entropy = -202.30633342 energy(sigma->0) = -202.29684560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 156 total energy-change (2. order) : 0.1024118E-01 (-0.1310653E-02) number of electron 87.9999985 magnetization augmentation part 3.4902094 magnetization Broyden mixing: rms(total) = 0.12893E-01 rms(broyden)= 0.12888E-01 rms(prec ) = 0.23187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6573 3.2272 2.4665 0.9712 1.3189 1.3189 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9356.74645017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.30333202 PAW double counting = 7470.04082172 -7449.27351366 entropy T*S EENTRO = 0.01392591 eigenvalues EBANDS = -1051.02020601 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.28186052 eV energy without entropy = -202.29578643 energy(sigma->0) = -202.28650249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 147 total energy-change (2. order) :-0.6452903E-02 (-0.8763318E-03) number of electron 87.9999985 magnetization augmentation part 3.4854900 magnetization Broyden mixing: rms(total) = 0.11472E-01 rms(broyden)= 0.11462E-01 rms(prec ) = 0.16632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7573 4.0390 2.4546 2.0054 1.2135 1.1043 0.9785 1.1315 1.1315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9364.15353970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.37822238 PAW double counting = 7465.71499074 -7444.94746757 entropy T*S EENTRO = 0.01369907 eigenvalues EBANDS = -1043.69444800 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.28831342 eV energy without entropy = -202.30201248 energy(sigma->0) = -202.29287977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) :-0.9152454E-02 (-0.4449400E-03) number of electron 87.9999985 magnetization augmentation part 3.4891858 magnetization Broyden mixing: rms(total) = 0.73148E-02 rms(broyden)= 0.73088E-02 rms(prec ) = 0.99594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8028 4.8724 2.4964 2.1933 1.2379 1.2379 1.0148 1.0148 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9368.52736181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.36662986 PAW double counting = 7459.43145762 -7438.65112172 entropy T*S EENTRO = 0.01359182 eigenvalues EBANDS = -1039.33089133 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.29746587 eV energy without entropy = -202.31105770 energy(sigma->0) = -202.30199648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 156 total energy-change (2. order) :-0.6242548E-02 (-0.8943645E-04) number of electron 87.9999985 magnetization augmentation part 3.4881241 magnetization Broyden mixing: rms(total) = 0.41538E-02 rms(broyden)= 0.41528E-02 rms(prec ) = 0.61160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8959 5.9759 2.7528 2.2911 1.4459 1.2067 1.2067 1.0081 1.0081 1.0320 1.0320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9370.56944233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.38056144 PAW double counting = 7460.61106036 -7439.83276671 entropy T*S EENTRO = 0.01359453 eigenvalues EBANDS = -1037.30694539 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.30370842 eV energy without entropy = -202.31730295 energy(sigma->0) = -202.30823993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 138 total energy-change (2. order) :-0.7111154E-02 (-0.8485043E-04) number of electron 87.9999985 magnetization augmentation part 3.4871171 magnetization Broyden mixing: rms(total) = 0.23145E-02 rms(broyden)= 0.23124E-02 rms(prec ) = 0.35939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 6.4137 3.1955 2.3987 1.6033 1.3507 1.3507 1.1154 1.1154 0.9600 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9371.62618182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.37375071 PAW double counting = 7462.03627128 -7441.25735585 entropy T*S EENTRO = 0.01357162 eigenvalues EBANDS = -1036.25110519 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.31081957 eV energy without entropy = -202.32439120 energy(sigma->0) = -202.31534345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 147 total energy-change (2. order) :-0.5367229E-02 (-0.4355675E-04) number of electron 87.9999985 magnetization augmentation part 3.4868430 magnetization Broyden mixing: rms(total) = 0.19316E-02 rms(broyden)= 0.19312E-02 rms(prec ) = 0.24922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0405 7.2612 3.6654 2.3775 2.3775 1.0103 1.0103 1.2963 1.2963 1.1478 1.1478 0.9479 0.9479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.09888338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.36862448 PAW double counting = 7464.28878808 -7443.51058855 entropy T*S EENTRO = 0.01353731 eigenvalues EBANDS = -1035.77789441 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.31618680 eV energy without entropy = -202.32972411 energy(sigma->0) = -202.32069924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) :-0.2209685E-02 (-0.1653513E-04) number of electron 87.9999985 magnetization augmentation part 3.4871786 magnetization Broyden mixing: rms(total) = 0.72399E-03 rms(broyden)= 0.72347E-03 rms(prec ) = 0.11404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1016 7.7294 4.2582 2.4272 2.4272 1.4805 1.3995 1.3995 1.0148 1.0148 1.1350 1.1350 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.19633610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.36037888 PAW double counting = 7463.00937029 -7442.23052980 entropy T*S EENTRO = 0.01354181 eigenvalues EBANDS = -1035.67505124 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.31839649 eV energy without entropy = -202.33193830 energy(sigma->0) = -202.32291042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 147 total energy-change (2. order) :-0.1057491E-02 (-0.8374115E-05) number of electron 87.9999985 magnetization augmentation part 3.4873871 magnetization Broyden mixing: rms(total) = 0.82243E-03 rms(broyden)= 0.82189E-03 rms(prec ) = 0.99453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0548 7.8901 4.4746 2.5077 2.5077 1.6115 1.0164 1.0164 1.3196 1.3196 1.1186 1.1186 1.0325 0.9167 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.22056118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35830711 PAW double counting = 7462.89006521 -7442.11130113 entropy T*S EENTRO = 0.01357037 eigenvalues EBANDS = -1035.64976404 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.31945398 eV energy without entropy = -202.33302435 energy(sigma->0) = -202.32397744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 129 total energy-change (2. order) :-0.2623665E-03 (-0.8168738E-06) number of electron 87.9999985 magnetization augmentation part 3.4872939 magnetization Broyden mixing: rms(total) = 0.52163E-03 rms(broyden)= 0.52157E-03 rms(prec ) = 0.65979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1032 8.1088 4.8851 2.7352 2.6378 1.8418 1.4988 1.2208 1.2208 1.0335 1.0335 1.1226 1.1226 1.1927 0.9468 0.9468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.25533568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35886097 PAW double counting = 7462.83019367 -7442.05162213 entropy T*S EENTRO = 0.01356267 eigenvalues EBANDS = -1035.61560552 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.31971635 eV energy without entropy = -202.33327901 energy(sigma->0) = -202.32423723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 117 total energy-change (2. order) :-0.2917005E-03 (-0.1758928E-05) number of electron 87.9999985 magnetization augmentation part 3.4871840 magnetization Broyden mixing: rms(total) = 0.27192E-03 rms(broyden)= 0.27144E-03 rms(prec ) = 0.35664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0900 8.1233 5.5438 2.9954 2.5068 2.1886 1.3758 1.3758 1.0907 1.0907 0.9953 0.9953 1.1331 1.1331 0.9274 0.9825 0.9825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.28077486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35882902 PAW double counting = 7462.69119911 -7441.91250047 entropy T*S EENTRO = 0.01355069 eigenvalues EBANDS = -1035.59054121 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.32000805 eV energy without entropy = -202.33355874 energy(sigma->0) = -202.32452494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 129 total energy-change (2. order) :-0.6427471E-04 (-0.1698217E-06) number of electron 87.9999985 magnetization augmentation part 3.4871743 magnetization Broyden mixing: rms(total) = 0.21913E-03 rms(broyden)= 0.21910E-03 rms(prec ) = 0.28332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1135 8.2960 5.7569 3.2662 2.5790 2.1729 1.2426 1.2426 1.4810 1.4810 1.0192 1.0192 1.3346 1.1089 1.1089 0.9675 0.9675 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.30148405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35920566 PAW double counting = 7462.77053930 -7441.99185434 entropy T*S EENTRO = 0.01355630 eigenvalues EBANDS = -1035.57026486 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.32007232 eV energy without entropy = -202.33362862 energy(sigma->0) = -202.32459109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) :-0.8803139E-04 (-0.3118267E-06) number of electron 87.9999985 magnetization augmentation part 3.4871802 magnetization Broyden mixing: rms(total) = 0.14352E-03 rms(broyden)= 0.14331E-03 rms(prec ) = 0.17568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1388 8.4206 6.1043 3.6764 2.6252 2.3155 2.3155 1.1347 1.1347 1.3508 1.3508 1.0088 1.0088 1.1248 1.1248 1.0015 0.9442 0.9442 0.9131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.32283176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35922564 PAW double counting = 7462.64884249 -7441.87020755 entropy T*S EENTRO = 0.01356808 eigenvalues EBANDS = -1035.54898691 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.32016035 eV energy without entropy = -202.33372843 energy(sigma->0) = -202.32468304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 120 total energy-change (2. order) :-0.3517812E-04 (-0.9726292E-07) number of electron 87.9999985 magnetization augmentation part 3.4871906 magnetization Broyden mixing: rms(total) = 0.13499E-03 rms(broyden)= 0.13497E-03 rms(prec ) = 0.15158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1283 8.5249 6.2964 4.0304 2.6960 2.4722 2.1504 1.1686 1.1686 1.0236 1.0236 1.2802 1.2802 1.1031 1.1031 1.1326 1.0794 1.0794 0.9127 0.9127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.33573844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35923134 PAW double counting = 7462.69126585 -7441.91255046 entropy T*S EENTRO = 0.01356429 eigenvalues EBANDS = -1035.53619778 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.32019553 eV energy without entropy = -202.33375982 energy(sigma->0) = -202.32471696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 129 total energy-change (2. order) :-0.1136559E-04 (-0.4836626E-07) number of electron 87.9999985 magnetization augmentation part 3.4871897 magnetization Broyden mixing: rms(total) = 0.50836E-04 rms(broyden)= 0.50666E-04 rms(prec ) = 0.65056E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1261 8.6917 6.3412 4.2698 2.5788 2.5788 2.1411 1.1726 1.1726 1.5516 1.5516 1.0206 1.0206 1.1674 1.1674 1.1410 1.1410 0.9771 0.9771 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.33807822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35923202 PAW double counting = 7462.71487586 -7441.93615103 entropy T*S EENTRO = 0.01355831 eigenvalues EBANDS = -1035.53387351 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.32020690 eV energy without entropy = -202.33376521 energy(sigma->0) = -202.32472633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 120 total energy-change (2. order) :-0.8257092E-05 (-0.2067685E-07) number of electron 87.9999985 magnetization augmentation part 3.4871897 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.90629905 Ewald energy TEWEN = 6492.80467909 -Hartree energ DENC = -9372.33920497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 274.35920680 PAW double counting = 7462.71932471 -7441.94063320 entropy T*S EENTRO = 0.01355854 eigenvalues EBANDS = -1035.53269671 atomic energy EATOM = 3411.68925153 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -202.32021515 eV energy without entropy = -202.33377370 energy(sigma->0) = -202.32473467 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.6991 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -92.9927 2 -93.2377 3 -57.6793 4 -57.4732 5 -59.1422 6 -57.3942 7 -57.9028 8 -58.9941 9 -59.4469 10 -59.2534 11 -79.7576 12 -79.7302 13 -80.0369 14 -79.9300 15 -41.4588 16 -41.4791 17 -41.5238 18 -41.2720 19 -41.2252 20 -41.2767 21 -41.4688 22 -41.3664 23 -41.4202 24 -40.8377 25 -40.9729 26 -40.9029 27 -41.6889 28 -41.7334 29 -41.7164 30 -41.6347 31 -40.9876 32 -41.4859 33 -41.7002 34 -41.7341 35 -41.6762 36 -41.5608 37 -41.5198 38 -41.5100 E-fermi : -5.3919 XC(G=0): -0.9062 alpha+bet : -0.4533 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9646 2.00000 2 -24.6668 2.00000 3 -24.4974 2.00000 4 -24.2479 2.00000 5 -17.2750 2.00000 6 -17.0190 2.00000 7 -16.6410 2.00000 8 -16.4466 2.00000 9 -16.3485 2.00000 10 -16.3105 2.00000 11 -16.0941 2.00000 12 -15.8974 2.00000 13 -12.5820 2.00000 14 -12.3536 2.00000 15 -11.5200 2.00000 16 -11.3400 2.00000 17 -10.8073 2.00000 18 -10.6297 2.00000 19 -10.5627 2.00000 20 -10.3446 2.00000 21 -10.3157 2.00000 22 -10.2631 2.00000 23 -10.0846 2.00000 24 -9.7659 2.00000 25 -9.5925 2.00000 26 -9.4406 2.00000 27 -9.3655 2.00000 28 -9.1985 2.00000 29 -8.9976 2.00000 30 -8.9344 2.00000 31 -8.7566 2.00000 32 -8.7359 2.00000 33 -8.6524 2.00000 34 -8.6064 2.00000 35 -8.3129 2.00000 36 -7.3900 2.00000 37 -7.0378 2.00000 38 -6.7843 2.00000 39 -6.6299 2.00000 40 -6.4299 2.00000 41 -6.3330 2.00000 42 -6.1841 2.00000 43 -5.8476 2.00588 44 -5.5577 1.99412 45 -0.6190 -0.00000 46 -0.2820 -0.00000 47 -0.0480 0.00000 48 0.0772 0.00000 49 0.1793 0.00000 50 0.3247 0.00000 51 0.3995 0.00000 52 0.4322 0.00000 53 0.5426 0.00000 54 0.5821 0.00000 55 0.7419 0.00000 56 0.7500 0.00000 57 0.7929 0.00000 58 0.8276 0.00000 59 0.8932 0.00000 60 0.9535 0.00000 61 0.9771 0.00000 62 1.0184 0.00000 63 1.0543 0.00000 64 1.0721 0.00000 65 1.1147 0.00000 66 1.2411 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.551 27.284 -0.002 0.007 0.007 -0.004 0.014 0.014 27.284 38.080 -0.003 0.010 0.010 -0.006 0.019 0.020 -0.002 -0.003 4.341 0.001 -0.001 8.098 0.001 -0.002 0.007 0.010 0.001 4.345 -0.001 0.001 8.105 -0.002 0.007 0.010 -0.001 -0.001 4.344 -0.002 -0.002 8.103 -0.004 -0.006 8.098 0.001 -0.002 15.116 0.002 -0.004 0.014 0.019 0.001 8.105 -0.002 0.002 15.129 -0.003 0.014 0.020 -0.002 -0.002 8.103 -0.004 -0.003 15.126 total augmentation occupancy for first ion, spin component: 1 10.100 -4.987 -0.313 0.994 1.041 0.139 -0.422 -0.448 -4.987 2.643 0.233 -0.733 -0.788 -0.097 0.288 0.310 -0.313 0.233 4.309 0.159 -0.197 -1.168 -0.083 0.132 0.994 -0.733 0.159 5.304 -0.372 -0.083 -1.700 0.184 1.041 -0.788 -0.197 -0.372 4.833 0.132 0.184 -1.488 0.139 -0.097 -1.168 -0.083 0.132 0.333 0.037 -0.062 -0.422 0.288 -0.083 -1.700 0.184 0.037 0.567 -0.080 -0.448 0.310 0.132 0.184 -1.488 -0.062 -0.080 0.480 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.90630 5.90630 5.90630 Ewald 1464.75520 2827.91704 2200.12999 -189.02154 623.54360 -181.65941 Hartree 2358.10994 3849.83276 3164.39732 -199.97669 504.47746 -206.04202 E(xc) -341.17330 -341.43418 -341.13330 0.11510 0.25781 0.09706 Local -4704.91171 -7569.51395 -6235.84689 391.81327 -1112.71140 392.91752 n-local -127.09213 -128.54039 -130.42296 2.04271 1.64515 2.12514 augment 16.07097 16.83978 16.68547 -0.64130 -0.75157 -0.59856 Kinetic 1323.64315 1334.01052 1315.55883 -4.04957 -16.42045 -6.66417 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.6915777 -4.9821214 -4.7252403 0.2819836 0.0405899 0.1755551 in kB -1.5185332 -1.6125741 -1.5294289 0.0912702 0.0131378 0.0568223 external PRESSURE = -1.5535121 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4950.00 direct lattice vectors reciprocal lattice vectors 22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.153E+03 -.137E+02 0.403E+02 -.155E+03 0.144E+02 -.421E+02 0.225E+01 -.904E+00 0.158E+01 0.190E-03 -.196E-03 -.195E-04 -.632E+02 -.759E+02 0.632E+02 0.632E+02 0.785E+02 -.647E+02 -.987E-01 -.259E+01 0.146E+01 -.818E-04 -.857E-04 0.306E-03 0.118E+03 -.133E+03 0.739E+02 -.118E+03 0.130E+03 -.725E+02 -.692E+00 0.294E+01 -.133E+01 0.351E-05 -.158E-03 0.300E-04 0.169E+03 0.885E+02 0.349E+02 -.167E+03 -.866E+02 -.342E+02 -.179E+01 -.185E+01 -.698E+00 0.288E-04 0.804E-05 0.510E-04 -.186E+02 -.127E+03 -.193E+03 0.221E+02 0.131E+03 0.197E+03 -.354E+01 -.366E+01 -.371E+01 0.913E-04 -.212E-05 0.936E-04 0.357E+02 0.108E+03 0.175E+02 -.357E+02 -.107E+03 -.176E+02 -.242E-01 -.484E+00 0.114E+00 0.166E-04 0.178E-03 -.363E-04 -.139E+03 -.114E+03 0.867E+02 0.137E+03 0.112E+03 -.855E+02 0.218E+01 0.193E+01 -.115E+01 -.145E-04 -.110E-03 0.884E-04 -.470E+02 -.124E+03 0.133E+03 0.541E+02 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----------------------------------------------------------------------------------- 7.27397 7.92851 7.33022 0.147975 -0.124207 -0.265392 11.52896 7.50511 6.52159 -0.047237 0.054413 -0.022417 6.87085 9.56665 6.50396 -0.045277 0.039391 0.028811 6.07914 6.56323 6.91328 -0.023272 0.007378 0.031330 7.99647 8.96497 9.75277 -0.010935 -0.012997 0.041633 9.15692 3.21018 6.19193 -0.005002 -0.004900 -0.001772 12.81031 8.68687 5.82327 -0.000081 -0.018081 0.020080 9.79247 8.17398 6.17649 0.106963 -0.006669 -0.070831 12.74077 7.85916 8.99033 0.000611 -0.001740 -0.004094 12.63028 5.08149 5.92161 0.001676 0.019180 0.004034 7.21094 8.06638 8.97754 -0.004860 0.066545 0.100895 8.77911 7.41387 6.82829 -0.154272 -0.004601 0.116930 11.74978 7.28807 8.14847 0.008899 -0.012250 0.025288 11.58832 6.03916 5.76002 -0.004028 -0.024930 -0.001957 5.84971 9.88052 6.76976 -0.002422 0.005755 -0.003418 6.92192 9.48943 5.40657 0.007517 -0.023115 0.018196 7.55119 10.37753 6.80736 -0.002375 -0.007198 0.003277 5.05884 6.80487 7.24442 -0.011784 -0.007393 0.006049 6.38611 5.62970 7.40799 -0.000548 0.003721 -0.001843 6.05867 6.37936 5.82875 -0.000054 0.009871 0.008481 7.85810 10.01525 9.43611 0.010591 -0.021204 -0.020891 9.06982 8.71127 9.69883 -0.014079 -0.003251 -0.020904 7.67102 8.88197 10.80056 0.015925 -0.003477 -0.000279 9.55658 3.99880 5.54303 0.001692 0.003631 0.005104 8.45253 2.58295 5.63127 -0.003709 0.000372 -0.003101 8.64152 3.67860 7.03924 -0.003217 -0.004105 0.004919 12.62100 8.86228 4.75339 0.004899 0.002579 -0.003750 13.83039 8.28349 5.91502 0.014096 0.004559 -0.004717 12.79086 9.66208 6.33326 0.006923 0.006682 0.003552 9.75738 9.24406 6.46155 0.015480 0.007553 0.007974 9.97997 2.58805 6.56653 -0.000737 -0.002905 0.000190 9.64106 8.14383 5.07840 -0.024753 0.038035 -0.011405 12.57906 8.94170 9.13398 -0.002314 0.009215 -0.001777 13.75931 7.70897 8.59275 0.010928 0.004349 0.002731 12.67639 7.36764 9.97236 0.003878 0.001241 0.002609 13.56197 5.41597 5.43098 0.003098 -0.008523 0.004324 12.30684 4.14191 5.45033 0.002023 0.006486 0.001394 12.83692 4.88570 6.98757 -0.002219 0.000590 0.000747 ----------------------------------------------------------------------------------- total drift: -0.014503 0.007707 0.004757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -202.3202151530 eV energy without entropy= -202.3337736967 energy(sigma->0) = -202.32473467 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 0.3 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.674 0.966 0.325 1.965 2 0.676 0.969 0.326 1.971 3 0.670 1.503 0.017 2.190 4 0.671 1.507 0.017 2.195 5 0.666 1.449 0.041 2.155 6 0.672 1.517 0.021 2.210 7 0.670 1.504 0.017 2.191 8 0.664 1.432 0.036 2.133 9 0.666 1.448 0.041 2.155 10 0.666 1.449 0.040 2.156 11 1.240 2.934 0.012 4.186 12 1.238 2.931 0.012 4.181 13 1.236 2.940 0.012 4.188 14 1.240 2.934 0.012 4.186 15 0.161 0.002 0.000 0.164 16 0.161 0.002 0.000 0.164 17 0.162 0.002 0.000 0.164 18 0.162 0.002 0.000 0.164 19 0.161 0.002 0.000 0.163 20 0.162 0.002 0.000 0.164 21 0.167 0.002 0.000 0.169 22 0.166 0.002 0.000 0.168 23 0.167 0.002 0.000 0.169 24 0.163 0.002 0.000 0.166 25 0.164 0.002 0.000 0.166 26 0.164 0.002 0.000 0.166 27 0.161 0.002 0.000 0.164 28 0.161 0.002 0.000 0.164 29 0.162 0.002 0.000 0.164 30 0.165 0.002 0.000 0.167 31 0.164 0.002 0.000 0.166 32 0.164 0.002 0.000 0.166 33 0.167 0.002 0.000 0.169 34 0.167 0.002 0.000 0.169 35 0.167 0.002 0.000 0.169 36 0.167 0.002 0.000 0.169 37 0.167 0.002 0.000 0.169 38 0.166 0.002 0.000 0.168 -------------------------------------------------- tot 15.59 25.53 0.93 42.05 total amount of memory used by VASP MPI-rank0 292522. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3482. kBytes fftplans : 65386. kBytes grid : 161786. kBytes one-center: 116. kBytes wavefun : 31752. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 47.554 User time (sec): 39.827 System time (sec): 7.727 Elapsed time (sec): 48.997 Maximum memory used (kb): 903472. Average memory used (kb): N/A Minor page faults: 256262 Major page faults: 0 Voluntary context switches: 5398