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 21:38:30 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 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76 2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75 3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71 4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.708 0.473 0.414- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.851 0.552 0.577- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.684 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.428 0.597 0.438- 19 0.97 4 1.67 11 0.296 0.677 0.554- 4 1.49 12 0.414 0.558 0.638- 4 1.49 13 0.147 0.593 0.494- 5 1.49 14 0.120 0.415 0.586- 5 1.49 15 0.147 0.420 0.387- 5 1.49 16 0.393 0.306 0.430- 6 1.49 17 0.255 0.247 0.517- 6 1.49 18 0.381 0.309 0.632- 6 1.49 19 0.405 0.618 0.365- 10 0.97 20 0.733 0.576 0.351- 7 1.50 21 0.750 0.374 0.359- 7 1.50 22 0.896 0.575 0.468- 8 1.50 23 0.910 0.476 0.644- 8 1.50 24 0.842 0.659 0.640- 8 1.50 25 0.600 0.506 0.679- 9 1.49 26 0.740 0.451 0.763- 9 1.50 27 0.659 0.320 0.646- 9 1.49 28 0.571 0.377 0.385- 3 1.02 29 0.548 0.508 0.427- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.286111340 0.462089830 0.520264740 0.748026780 0.490588740 0.550252170 0.596067180 0.448071920 0.417207010 0.354729320 0.576933920 0.540895750 0.170900570 0.472657140 0.496205920 0.331120500 0.326904910 0.525322330 0.708475700 0.473149730 0.413944380 0.851171450 0.551829580 0.577437860 0.683512100 0.440033900 0.660729270 0.427759620 0.596659840 0.437649160 0.296298110 0.676543390 0.553871360 0.414031770 0.557832510 0.638300220 0.146688900 0.593180620 0.493519140 0.119780450 0.415372330 0.586348500 0.146592110 0.420002580 0.387493790 0.393343570 0.306367280 0.430262680 0.255126200 0.246813810 0.517343950 0.380716560 0.309179110 0.631684430 0.404709960 0.618179940 0.365181640 0.733402010 0.576105020 0.350850580 0.749658750 0.373581680 0.359453360 0.895901990 0.574520150 0.468354330 0.909595860 0.476274010 0.644448930 0.842386360 0.659297690 0.639685080 0.600167380 0.505591640 0.679091030 0.740110570 0.450923010 0.763066200 0.659224350 0.320226720 0.645742230 0.570851420 0.376514250 0.384874180 0.547973070 0.507543100 0.426940370 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) 0.28611134 0.46208983 0.52026474 0.74802678 0.49058874 0.55025217 0.59606718 0.44807192 0.41720701 0.35472932 0.57693392 0.54089575 0.17090057 0.47265714 0.49620592 0.33112050 0.32690491 0.52532233 0.70847570 0.47314973 0.41394438 0.85117145 0.55182958 0.57743786 0.68351210 0.44003390 0.66072927 0.42775962 0.59665984 0.43764916 0.29629811 0.67654339 0.55387136 0.41403177 0.55783251 0.63830022 0.14668890 0.59318062 0.49351914 0.11978045 0.41537233 0.58634850 0.14659211 0.42000258 0.38749379 0.39334357 0.30636728 0.43026268 0.25512620 0.24681381 0.51734395 0.38071656 0.30917911 0.63168443 0.40470996 0.61817994 0.36518164 0.73340201 0.57610502 0.35085058 0.74965875 0.37358168 0.35945336 0.89590199 0.57452015 0.46835433 0.90959586 0.47627401 0.64444893 0.84238636 0.65929769 0.63968508 0.60016738 0.50559164 0.67909103 0.74011057 0.45092301 0.76306620 0.65922435 0.32022672 0.64574223 0.57085142 0.37651425 0.38487418 0.54797307 0.50754310 0.42694037 position of ions in cartesian coordinates (Angst): 4.29167010 5.54507796 6.24317688 11.22040170 5.88706488 6.60302604 8.94100770 5.37686304 5.00648412 5.32093980 6.92320704 6.49074900 2.56350855 5.67188568 5.95447104 4.96680750 3.92285892 6.30386796 10.62713550 5.67779676 4.96733256 12.76757175 6.62195496 6.92925432 10.25268150 5.28040680 7.92875124 6.41639430 7.15991808 5.25178992 4.44447165 8.11852068 6.64645632 6.21047655 6.69399012 7.65960264 2.20033350 7.11816744 5.92222968 1.79670675 4.98446796 7.03618200 2.19888165 5.04003096 4.64992548 5.90015355 3.67640736 5.16315216 3.82689300 2.96176572 6.20812740 5.71074840 3.71014932 7.58021316 6.07064940 7.41815928 4.38217968 11.00103015 6.91326024 4.21020696 11.24488125 4.48298016 4.31344032 13.43852985 6.89424180 5.62025196 13.64393790 5.71528812 7.73338716 12.63579540 7.91157228 7.67622096 9.00251070 6.06709968 8.14909236 11.10165855 5.41107612 9.15679440 9.88836525 3.84272064 7.74890676 8.56277130 4.51817100 4.61849016 8.21959605 6.09051720 5.12328444 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4333 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4050810E+03 (-0.1590428E+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 = 1839.96619579 -Hartree energ DENC = -3353.49523452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58915053 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03023633 eigenvalues EBANDS = -341.61428002 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 405.08097699 eV energy without entropy = 405.11121332 energy(sigma->0) = 405.09105577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4175580E+03 (-0.3985815E+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 = 1839.96619579 -Hartree energ DENC = -3353.49523452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58915053 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00439727 eigenvalues EBANDS = -759.20689400 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.47700339 eV energy without entropy = -12.48140066 energy(sigma->0) = -12.47846915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1278910E+03 (-0.1272285E+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 = 1839.96619579 -Hartree energ DENC = -3353.49523452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58915053 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01526305 eigenvalues EBANDS = -887.10879635 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.36803996 eV energy without entropy = -140.38330301 energy(sigma->0) = -140.37312765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8601543E+01 (-0.8582126E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3353.49523452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58915053 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01905526 eigenvalues EBANDS = -895.71413170 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.96958310 eV energy without entropy = -148.98863836 energy(sigma->0) = -148.97593486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2347972E+00 (-0.2346720E+00) number of electron 63.9999993 magnetization augmentation part 1.0279116 magnetization Broyden mixing: rms(total) = 0.24750E+01 rms(broyden)= 0.24739E+01 rms(prec ) = 0.27885E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3353.49523452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.58915053 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01929132 eigenvalues EBANDS = -895.94916498 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.20438032 eV energy without entropy = -149.22367164 energy(sigma->0) = -149.21081076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1234357E+02 (-0.3704710E+01) number of electron 63.9999998 magnetization augmentation part 0.5853239 magnetization Broyden mixing: rms(total) = 0.13063E+01 rms(broyden)= 0.13060E+01 rms(prec ) = 0.13988E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 1.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3466.66696652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.40664550 PAW double counting = 3163.07306180 -3064.37050170 entropy T*S EENTRO = 0.02442640 eigenvalues EBANDS = -776.93966648 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.86081377 eV energy without entropy = -136.88524017 energy(sigma->0) = -136.86895590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1460281E+01 (-0.4724147E+00) number of electron 63.9999998 magnetization augmentation part 0.4630371 magnetization Broyden mixing: rms(total) = 0.59952E+00 rms(broyden)= 0.59931E+00 rms(prec ) = 0.66200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 1.2563 1.4003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3510.89267258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.16670437 PAW double counting = 5299.44877911 -5201.23165697 entropy T*S EENTRO = 0.02157170 eigenvalues EBANDS = -734.52544513 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.40053227 eV energy without entropy = -135.42210397 energy(sigma->0) = -135.40772284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6298179E+00 (-0.9230164E-01) number of electron 63.9999998 magnetization augmentation part 0.4940410 magnetization Broyden mixing: rms(total) = 0.20709E+00 rms(broyden)= 0.20706E+00 rms(prec ) = 0.24825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4865 2.2265 1.1165 1.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3531.61611180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.02270398 PAW double counting = 6192.70957903 -6094.69342702 entropy T*S EENTRO = 0.01940967 eigenvalues EBANDS = -714.82505544 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.77071435 eV energy without entropy = -134.79012402 energy(sigma->0) = -134.77718424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1583558E+00 (-0.2795217E-01) number of electron 63.9999998 magnetization augmentation part 0.4991024 magnetization Broyden mixing: rms(total) = 0.58817E-01 rms(broyden)= 0.58771E-01 rms(prec ) = 0.95087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.2082 1.1618 1.1618 0.9984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3553.26547961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.52054287 PAW double counting = 6649.83079901 -6551.95175070 entropy T*S EENTRO = 0.01865927 eigenvalues EBANDS = -694.37731657 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.61235851 eV energy without entropy = -134.63101778 energy(sigma->0) = -134.61857827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2059965E-01 (-0.5019679E-02) number of electron 63.9999998 magnetization augmentation part 0.4928589 magnetization Broyden mixing: rms(total) = 0.39986E-01 rms(broyden)= 0.39969E-01 rms(prec ) = 0.68101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 2.0818 2.0818 0.9631 1.1775 1.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3560.70349570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.80363964 PAW double counting = 6645.87149463 -6547.98405367 entropy T*S EENTRO = 0.01828211 eigenvalues EBANDS = -687.20981310 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59175886 eV energy without entropy = -134.61004098 energy(sigma->0) = -134.59785290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9647749E-02 (-0.9821729E-03) number of electron 63.9999998 magnetization augmentation part 0.4928301 magnetization Broyden mixing: rms(total) = 0.16214E-01 rms(broyden)= 0.16209E-01 rms(prec ) = 0.41560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 2.4874 2.4874 1.0076 1.0076 1.1301 1.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3566.39711555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.94909243 PAW double counting = 6605.03076066 -6507.10761719 entropy T*S EENTRO = 0.01903448 eigenvalues EBANDS = -681.68845317 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58211111 eV energy without entropy = -134.60114560 energy(sigma->0) = -134.58845594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.4792205E-02 (-0.7469474E-03) number of electron 63.9999998 magnetization augmentation part 0.4927738 magnetization Broyden mixing: rms(total) = 0.13039E-01 rms(broyden)= 0.13037E-01 rms(prec ) = 0.27960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6136 3.0257 2.5389 0.9515 1.2119 1.2119 1.1777 1.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3572.45953860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13879914 PAW double counting = 6596.68350008 -6498.74569501 entropy T*S EENTRO = 0.01897969 eigenvalues EBANDS = -675.82555143 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.57731891 eV energy without entropy = -134.59629860 energy(sigma->0) = -134.58364547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4565321E-02 (-0.6381317E-03) number of electron 63.9999998 magnetization augmentation part 0.4919703 magnetization Broyden mixing: rms(total) = 0.10756E-01 rms(broyden)= 0.10750E-01 rms(prec ) = 0.17864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7229 3.7862 2.3738 2.3738 0.9679 1.1174 1.1174 1.0232 1.0232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3576.69356889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19739432 PAW double counting = 6572.96943283 -6475.01840829 entropy T*S EENTRO = 0.01836562 eigenvalues EBANDS = -671.66728704 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58188423 eV energy without entropy = -134.60024985 energy(sigma->0) = -134.58800610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6292487E-02 (-0.2737673E-03) number of electron 63.9999998 magnetization augmentation part 0.4927187 magnetization Broyden mixing: rms(total) = 0.57191E-02 rms(broyden)= 0.57155E-02 rms(prec ) = 0.94454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7748 4.7550 2.4427 2.4267 1.0397 1.0397 1.1971 1.1971 0.9150 0.9605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3579.08370128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.23464751 PAW double counting = 6576.87289851 -6478.92160318 entropy T*S EENTRO = 0.01875989 eigenvalues EBANDS = -669.32136539 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.58817672 eV energy without entropy = -134.60693661 energy(sigma->0) = -134.59443001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3831343E-02 (-0.1305992E-03) number of electron 63.9999998 magnetization augmentation part 0.4933451 magnetization Broyden mixing: rms(total) = 0.52549E-02 rms(broyden)= 0.52512E-02 rms(prec ) = 0.77145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7656 5.3149 2.4846 2.3417 1.1964 1.1964 1.0963 1.0963 0.9673 0.9812 0.9812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3579.64668974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22794442 PAW double counting = 6574.28369813 -6476.33277470 entropy T*S EENTRO = 0.01890378 eigenvalues EBANDS = -668.75527716 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59200806 eV energy without entropy = -134.61091184 energy(sigma->0) = -134.59830932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3957790E-02 (-0.4006549E-04) number of electron 63.9999998 magnetization augmentation part 0.4930508 magnetization Broyden mixing: rms(total) = 0.24873E-02 rms(broyden)= 0.24858E-02 rms(prec ) = 0.45491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8652 6.0971 2.9061 2.1618 1.9300 1.2225 1.2225 1.0956 0.9452 0.9452 0.9957 0.9957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3579.80574634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21597733 PAW double counting = 6577.73945850 -6479.78871182 entropy T*S EENTRO = 0.01873702 eigenvalues EBANDS = -668.58786776 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59596585 eV energy without entropy = -134.61470287 energy(sigma->0) = -134.60221152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3335801E-02 (-0.2869443E-04) number of electron 63.9999998 magnetization augmentation part 0.4928138 magnetization Broyden mixing: rms(total) = 0.14881E-02 rms(broyden)= 0.14877E-02 rms(prec ) = 0.27352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9615 7.0824 3.2269 2.2955 2.2955 1.1997 1.1997 1.1872 1.1872 0.9526 0.9526 0.9791 0.9791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3579.97010441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20699558 PAW double counting = 6580.11357961 -6482.16384356 entropy T*S EENTRO = 0.01878510 eigenvalues EBANDS = -668.41690120 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.59930165 eV energy without entropy = -134.61808675 energy(sigma->0) = -134.60556335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1757803E-02 (-0.1544123E-04) number of electron 63.9999998 magnetization augmentation part 0.4926087 magnetization Broyden mixing: rms(total) = 0.12526E-02 rms(broyden)= 0.12522E-02 rms(prec ) = 0.19238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9777 7.4515 3.5969 2.3467 2.3467 1.3966 1.3966 0.9916 0.9916 1.1571 1.1571 1.0117 0.9334 0.9334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3580.09606402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20720756 PAW double counting = 6580.94911241 -6482.99998836 entropy T*S EENTRO = 0.01877110 eigenvalues EBANDS = -668.29228536 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60105945 eV energy without entropy = -134.61983055 energy(sigma->0) = -134.60731649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8929971E-03 (-0.5830841E-05) number of electron 63.9999998 magnetization augmentation part 0.4927438 magnetization Broyden mixing: rms(total) = 0.55271E-03 rms(broyden)= 0.55211E-03 rms(prec ) = 0.97784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0708 8.1890 4.3500 2.6709 2.3524 1.5560 1.5560 0.9818 0.9818 1.1273 1.1273 1.1803 1.0477 0.9673 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3580.06588887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20379304 PAW double counting = 6578.69992976 -6480.75025110 entropy T*S EENTRO = 0.01875908 eigenvalues EBANDS = -668.32048159 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60195245 eV energy without entropy = -134.62071153 energy(sigma->0) = -134.60820548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) :-0.4403705E-03 (-0.3404696E-05) number of electron 63.9999998 magnetization augmentation part 0.4927910 magnetization Broyden mixing: rms(total) = 0.54467E-03 rms(broyden)= 0.54446E-03 rms(prec ) = 0.71528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1126 8.3333 5.0305 2.8931 2.5316 2.0940 1.2888 1.2888 0.9906 0.9906 1.1604 1.1604 1.0816 0.9344 0.9552 0.9552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3580.09132470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20474951 PAW double counting = 6578.07781508 -6480.12806924 entropy T*S EENTRO = 0.01877418 eigenvalues EBANDS = -668.29652487 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60239282 eV energy without entropy = -134.62116700 energy(sigma->0) = -134.60865088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1588243E-03 (-0.7759649E-06) number of electron 63.9999998 magnetization augmentation part 0.4927674 magnetization Broyden mixing: rms(total) = 0.40252E-03 rms(broyden)= 0.40238E-03 rms(prec ) = 0.48433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1581 8.6095 5.5862 3.1424 2.5122 2.2700 1.4845 1.4845 0.9799 0.9799 1.3565 1.1096 1.1096 1.0185 1.0185 0.9338 0.9338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3580.10065694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20523393 PAW double counting = 6577.92421473 -6479.97430305 entropy T*S EENTRO = 0.01878593 eigenvalues EBANDS = -668.28801346 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60255165 eV energy without entropy = -134.62133758 energy(sigma->0) = -134.60881362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 337 total energy-change (2. order) :-0.6512299E-04 (-0.1003909E-05) number of electron 63.9999998 magnetization augmentation part 0.4927581 magnetization Broyden mixing: rms(total) = 0.36948E-03 rms(broyden)= 0.36929E-03 rms(prec ) = 0.42680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1060 8.6268 5.8227 3.1490 2.3594 2.3594 2.1570 0.9837 0.9837 1.2212 1.2212 1.0817 1.0817 1.1655 0.9459 0.9570 0.9570 0.7289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3580.10676279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20533349 PAW double counting = 6578.74287179 -6480.79297119 entropy T*S EENTRO = 0.01877192 eigenvalues EBANDS = -668.28204721 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60261677 eV energy without entropy = -134.62138869 energy(sigma->0) = -134.60887407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.9541432E-05 (-0.2494546E-06) number of electron 63.9999998 magnetization augmentation part 0.4927581 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1839.96619579 -Hartree energ DENC = -3580.10955505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20537723 PAW double counting = 6578.89992096 -6480.95011473 entropy T*S EENTRO = 0.01876334 eigenvalues EBANDS = -668.27920529 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60262631 eV energy without entropy = -134.62138965 energy(sigma->0) = -134.60888076 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.4502 2 -71.8434 3 -71.9740 4 -93.3816 5 -93.0129 6 -93.0952 7 -92.6307 8 -92.6113 9 -92.5469 10 -80.3316 11 -40.2464 12 -40.1648 13 -40.2327 14 -40.0882 15 -40.1011 16 -40.2159 17 -40.3435 18 -40.2242 19 -44.6398 20 -39.5727 21 -39.5805 22 -39.8644 23 -39.7577 24 -39.7357 25 -39.6539 26 -39.7168 27 -39.7063 28 -42.7363 29 -42.3914 E-fermi : -4.9789 XC(G=0): -1.8628 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6878 2.00000 2 -20.2035 2.00000 3 -20.1851 2.00000 4 -19.4770 2.00000 5 -13.6613 2.00000 6 -13.0634 2.00000 7 -12.6539 2.00000 8 -12.6077 2.00000 9 -12.2687 2.00000 10 -11.2779 2.00000 11 -11.0953 2.00000 12 -10.8017 2.00000 13 -9.4349 2.00000 14 -9.2518 2.00000 15 -9.1520 2.00000 16 -8.8235 2.00000 17 -8.7967 2.00000 18 -8.3328 2.00000 19 -8.2742 2.00000 20 -7.9355 2.00000 21 -7.8788 2.00000 22 -7.6812 2.00000 23 -7.4799 2.00000 24 -7.3372 2.00000 25 -7.2549 2.00000 26 -7.1662 2.00000 27 -7.0952 2.00000 28 -6.9873 2.00000 29 -6.9056 2.00000 30 -5.8899 2.00000 31 -5.3426 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----------------------------------------------------------------------------------- 4.29167 5.54508 6.24318 -0.013427 -0.004499 0.006908 11.22040 5.88706 6.60303 0.001427 0.000547 0.000407 8.94101 5.37686 5.00648 -0.012115 -0.005344 -0.004250 5.32094 6.92321 6.49075 -0.003989 0.000124 -0.003893 2.56351 5.67189 5.95447 -0.001523 0.003393 -0.004366 4.96681 3.92286 6.30387 0.002697 0.004902 -0.001409 10.62714 5.67780 4.96733 0.013670 -0.000371 0.002381 12.76757 6.62195 6.92925 -0.001283 0.000800 -0.002615 10.25268 5.28041 7.92875 0.002609 0.001103 -0.004956 6.41639 7.15992 5.25179 -0.008511 0.009176 0.028338 4.44447 8.11852 6.64646 -0.000773 -0.002784 0.008331 6.21048 6.69399 7.65960 -0.002173 0.000368 -0.005424 2.20033 7.11817 5.92223 0.001142 0.001749 -0.007544 1.79671 4.98447 7.03618 0.000515 0.005534 -0.009730 2.19888 5.04003 4.64993 0.000807 -0.002902 0.003569 5.90015 3.67641 5.16315 -0.003015 -0.006274 -0.000951 3.82689 2.96177 6.20813 0.010033 0.005798 0.009049 5.71075 3.71015 7.58021 -0.000556 -0.001003 -0.004935 6.07065 7.41816 4.38218 -0.008598 0.008235 -0.010176 11.00103 6.91326 4.21021 0.002833 -0.011280 0.006909 11.24488 4.48298 4.31344 0.004158 0.007048 -0.003455 13.43853 6.89424 5.62025 0.000022 0.003380 0.003353 13.64394 5.71529 7.73339 -0.003678 0.002920 -0.006125 12.63580 7.91157 7.67622 0.001251 -0.005126 0.001323 9.00251 6.06710 8.14909 0.003166 -0.003819 -0.001061 11.10166 5.41108 9.15679 -0.006403 -0.002993 -0.005364 9.88837 3.84272 7.74891 0.002841 0.002483 0.005988 8.56277 4.51817 4.61849 0.006925 0.003890 0.005241 8.21960 6.09052 5.12328 0.011947 -0.015057 -0.005540 ----------------------------------------------------------------------------------- total drift: -0.008620 0.000707 -0.009946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.6026263098 eV energy without entropy= -134.6213896518 energy(sigma->0) = -134.60888076 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.968 2.194 0.006 3.169 2 0.969 2.198 0.006 3.173 3 0.957 2.251 0.013 3.221 4 0.681 0.969 0.260 1.910 5 0.693 0.987 0.166 1.846 6 0.693 0.992 0.164 1.848 7 0.678 0.982 0.241 1.902 8 0.690 0.991 0.170 1.851 9 0.690 0.986 0.169 1.845 10 1.245 2.944 0.010 4.199 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.161 0.004 0.000 0.165 29 0.156 0.004 0.000 0.161 -------------------------------------------------- tot 11.14 15.52 1.21 27.87 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 141.919 User time (sec): 140.923 System time (sec): 0.996 Elapsed time (sec): 142.074 Maximum memory used (kb): 1189068. Average memory used (kb): N/A Minor page faults: 153189 Major page faults: 0 Voluntary context switches: 2309