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 22:57:36 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 0.297 0.437 0.521- 4 1.72 6 1.73 5 1.74 2 0.737 0.506 0.556- 8 1.71 9 1.76 7 1.77 3 0.598 0.421 0.420- 28 1.05 29 1.06 7 1.93 4 0.344 0.565 0.550- 11 1.62 1 1.72 10 2.17 5 0.185 0.455 0.492- 15 1.42 14 1.43 13 1.51 1 1.74 6 0.350 0.308 0.524- 17 1.42 16 1.47 18 1.50 1 1.73 7 0.718 0.479 0.413- 20 1.51 21 1.54 2 1.77 3 1.93 8 0.837 0.568 0.581- 23 1.44 24 1.44 22 1.47 2 1.71 9 0.666 0.451 0.660- 25 1.44 27 1.45 26 1.51 2 1.76 10 0.393 0.675 0.420- 19 1.05 4 2.17 11 0.292 0.682 0.572- 4 1.62 12 0.436 0.543 0.642- 13 0.167 0.579 0.491- 5 1.51 14 0.139 0.403 0.583- 5 1.43 15 0.167 0.406 0.387- 5 1.42 16 0.410 0.291 0.428- 6 1.47 17 0.276 0.235 0.517- 6 1.42 18 0.400 0.295 0.631- 6 1.50 19 0.400 0.617 0.356- 10 1.05 20 0.718 0.589 0.353- 7 1.51 21 0.755 0.376 0.351- 7 1.54 22 0.878 0.588 0.471- 8 1.47 23 0.891 0.491 0.644- 8 1.44 24 0.825 0.671 0.641- 8 1.44 25 0.587 0.517 0.682- 9 1.44 26 0.722 0.464 0.764- 9 1.51 27 0.642 0.335 0.649- 9 1.45 28 0.567 0.357 0.375- 3 1.05 29 0.567 0.499 0.432- 3 1.06 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) 0.297495690 0.436903270 0.521494240 0.736697580 0.505616200 0.556007030 0.598133720 0.421193620 0.420054430 0.344170860 0.565051600 0.550385280 0.184953280 0.455167920 0.492403550 0.349896480 0.308088190 0.523628350 0.718278170 0.479017150 0.413024640 0.837270560 0.567634120 0.581116090 0.666184860 0.451246550 0.660109910 0.393030960 0.675220320 0.420472230 0.292420980 0.681523330 0.572223250 0.435939930 0.543318420 0.641570850 0.166739740 0.578934980 0.491164520 0.139279250 0.402563720 0.582946610 0.166630370 0.406307920 0.387490570 0.410015590 0.291401340 0.428329210 0.275653710 0.234720220 0.516745910 0.400204790 0.294514970 0.630568960 0.400150910 0.616927280 0.355533690 0.717835600 0.589300360 0.352638190 0.754668600 0.376417570 0.350964810 0.877575870 0.588306220 0.470949640 0.891018780 0.491357440 0.644439600 0.825191430 0.670849360 0.640686980 0.587334080 0.516517040 0.681602250 0.721956890 0.464195760 0.763934020 0.641560650 0.334640500 0.648996890 0.567217700 0.356938510 0.374924410 0.566927030 0.499094290 0.432014520 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) 0.29749569 0.43690327 0.52149424 0.73669758 0.50561620 0.55600703 0.59813372 0.42119362 0.42005443 0.34417086 0.56505160 0.55038528 0.18495328 0.45516792 0.49240355 0.34989648 0.30808819 0.52362835 0.71827817 0.47901715 0.41302464 0.83727056 0.56763412 0.58111609 0.66618486 0.45124655 0.66010991 0.39303096 0.67522032 0.42047223 0.29242098 0.68152333 0.57222325 0.43593993 0.54331842 0.64157085 0.16673974 0.57893498 0.49116452 0.13927925 0.40256372 0.58294661 0.16663037 0.40630792 0.38749057 0.41001559 0.29140134 0.42832921 0.27565371 0.23472022 0.51674591 0.40020479 0.29451497 0.63056896 0.40015091 0.61692728 0.35553369 0.71783560 0.58930036 0.35263819 0.75466860 0.37641757 0.35096481 0.87757587 0.58830622 0.47094964 0.89101878 0.49135744 0.64443960 0.82519143 0.67084936 0.64068698 0.58733408 0.51651704 0.68160225 0.72195689 0.46419576 0.76393402 0.64156065 0.33464050 0.64899689 0.56721770 0.35693851 0.37492441 0.56692703 0.49909429 0.43201452 position of ions in cartesian coordinates (Angst): 4.46243535 5.24283924 6.25793088 11.05046370 6.06739440 6.67208436 8.97200580 5.05432344 5.04065316 5.16256290 6.78061920 6.60462336 2.77429920 5.46201504 5.90884260 5.24844720 3.69705828 6.28354020 10.77417255 5.74820580 4.95629568 12.55905840 6.81160944 6.97339308 9.99277290 5.41495860 7.92131892 5.89546440 8.10264384 5.04566676 4.38631470 8.17827996 6.86667900 6.53909895 6.51982104 7.69885020 2.50109610 6.94721976 5.89397424 2.08918875 4.83076464 6.99535932 2.49945555 4.87569504 4.64988684 6.15023385 3.49681608 5.13995052 4.13480565 2.81664264 6.20095092 6.00307185 3.53417964 7.56682752 6.00226365 7.40312736 4.26640428 10.76753400 7.07160432 4.23165828 11.32002900 4.51701084 4.21157772 13.16363805 7.05967464 5.65139568 13.36528170 5.89628928 7.73327520 12.37787145 8.05019232 7.68824376 8.81001120 6.19820448 8.17922700 10.82935335 5.57034912 9.16720824 9.62340975 4.01568600 7.78796268 8.50826550 4.28326212 4.49909292 8.50390545 5.98913148 5.18417424 -------------------------------------------------------------------------------------------------------- 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 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. 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 2434 Maximum index for augmentation-charges 4335 (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 : 432 total energy-change (2. order) : 0.3852317E+03 (-0.1589717E+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 = 1655.41585727 -Hartree energ DENC = -3188.36325233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 72.39388770 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00283578 eigenvalues EBANDS = -340.87730729 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 385.23173112 eV energy without entropy = 385.23456690 energy(sigma->0) = 385.23267638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.3981037E+03 (-0.3833060E+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 = 1655.41585727 -Hartree energ DENC = -3188.36325233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 72.39388770 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00349415 eigenvalues EBANDS = -738.98731968 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.87195134 eV energy without entropy = -12.87544549 energy(sigma->0) = -12.87311605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1245502E+03 (-0.1238003E+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 = 1655.41585727 -Hartree energ DENC = -3188.36325233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 72.39388770 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01389728 eigenvalues EBANDS = -863.54787701 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.42210554 eV energy without entropy = -137.43600282 energy(sigma->0) = -137.42673797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7368223E+01 (-0.7340811E+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 = 1655.41585727 -Hartree energ DENC = -3188.36325233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 72.39388770 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -870.91379938 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -144.79032869 eV energy without entropy = -144.80192519 energy(sigma->0) = -144.79419419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1668714E+00 (-0.1667854E+00) number of electron 63.9999974 magnetization augmentation part 0.9786157 magnetization Broyden mixing: rms(total) = 0.24336E+01 rms(broyden)= 0.24324E+01 rms(prec ) = 0.27648E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3188.36325233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 72.39388770 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -871.08067011 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -144.95720011 eV energy without entropy = -144.96879592 energy(sigma->0) = -144.96106538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1247279E+02 (-0.3901128E+01) number of electron 63.9999987 magnetization augmentation part 0.4398034 magnetization Broyden mixing: rms(total) = 0.13042E+01 rms(broyden)= 0.13038E+01 rms(prec ) = 0.13955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 1.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3301.29224335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 80.23876789 PAW double counting = 3033.69399406 -2934.89538567 entropy T*S EENTRO = 0.01179329 eigenvalues EBANDS = -752.30318373 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -132.48440879 eV energy without entropy = -132.49620208 energy(sigma->0) = -132.48833989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1243537E+01 (-0.4982712E+00) number of electron 63.9999988 magnetization augmentation part 0.3749488 magnetization Broyden mixing: rms(total) = 0.63562E+00 rms(broyden)= 0.63545E+00 rms(prec ) = 0.70332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.0499 1.5026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3331.50051133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 82.98872365 PAW double counting = 4766.13467820 -4667.60104265 entropy T*S EENTRO = 0.01251514 eigenvalues EBANDS = -723.33708347 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -131.24087174 eV energy without entropy = -131.25338689 energy(sigma->0) = -131.24504346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.7235654E+00 (-0.1020172E+00) number of electron 63.9999986 magnetization augmentation part 0.3868566 magnetization Broyden mixing: rms(total) = 0.22612E+00 rms(broyden)= 0.22608E+00 rms(prec ) = 0.26573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 2.1950 1.0446 1.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3355.04675215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.09694403 PAW double counting = 5721.07535618 -5622.77768213 entropy T*S EENTRO = 0.02446908 eigenvalues EBANDS = -700.95149009 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.51730637 eV energy without entropy = -130.54177546 energy(sigma->0) = -130.52546273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1374900E+00 (-0.4303383E-01) number of electron 63.9999986 magnetization augmentation part 0.3911715 magnetization Broyden mixing: rms(total) = 0.79744E-01 rms(broyden)= 0.79663E-01 rms(prec ) = 0.11223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.1229 1.0084 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3375.64993492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.55374101 PAW double counting = 6194.52154448 -6096.34586687 entropy T*S EENTRO = 0.02464308 eigenvalues EBANDS = -681.54579188 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37981639 eV energy without entropy = -130.40445947 energy(sigma->0) = -130.38803075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.8914504E-02 (-0.1837160E-01) number of electron 63.9999986 magnetization augmentation part 0.3962769 magnetization Broyden mixing: rms(total) = 0.61297E-01 rms(broyden)= 0.61157E-01 rms(prec ) = 0.88722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 2.1804 1.1034 1.1034 0.8848 0.8848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3381.67515907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.75676638 PAW double counting = 6168.15917707 -6069.96464376 entropy T*S EENTRO = 0.01882389 eigenvalues EBANDS = -675.72771511 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37090189 eV energy without entropy = -130.38972578 energy(sigma->0) = -130.37717652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.1471342E-01 (-0.4975513E-02) number of electron 63.9999986 magnetization augmentation part 0.3808539 magnetization Broyden mixing: rms(total) = 0.39937E-01 rms(broyden)= 0.39833E-01 rms(prec ) = 0.62764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 2.2293 2.2293 0.9997 0.9997 0.7736 0.6397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3384.98709003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.90258480 PAW double counting = 6177.33482307 -6079.14264958 entropy T*S EENTRO = 0.02456277 eigenvalues EBANDS = -672.55026820 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.35618846 eV energy without entropy = -130.38075123 energy(sigma->0) = -130.36437605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4266128E-02 (-0.1876468E-02) number of electron 63.9999986 magnetization augmentation part 0.3866346 magnetization Broyden mixing: rms(total) = 0.27898E-01 rms(broyden)= 0.27729E-01 rms(prec ) = 0.46399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.4929 2.4929 1.0160 1.0160 0.9015 0.9015 0.4700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3390.32272332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.05835126 PAW double counting = 6135.78728296 -6037.56792201 entropy T*S EENTRO = 0.02495415 eigenvalues EBANDS = -667.39371409 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.35192234 eV energy without entropy = -130.37687649 energy(sigma->0) = -130.36024039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2084671E-02 (-0.4270538E-02) number of electron 63.9999987 magnetization augmentation part 0.3813737 magnetization Broyden mixing: rms(total) = 0.52213E-01 rms(broyden)= 0.51823E-01 rms(prec ) = 0.69430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 2.5433 2.5433 1.1577 0.9589 0.9589 0.8783 0.8783 0.3375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3393.59117291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.13688887 PAW double counting = 6107.87859188 -6009.64418324 entropy T*S EENTRO = 0.02539305 eigenvalues EBANDS = -664.22137336 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.35400701 eV energy without entropy = -130.37940005 energy(sigma->0) = -130.36247135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.2405967E-02 (-0.5528512E-02) number of electron 63.9999986 magnetization augmentation part 0.3907521 magnetization Broyden mixing: rms(total) = 0.39847E-01 rms(broyden)= 0.39191E-01 rms(prec ) = 0.52484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 2.6163 2.6163 1.5785 1.0109 1.0109 0.9102 0.7891 0.7826 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3395.49860567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.18006266 PAW double counting = 6109.37599111 -6011.13563267 entropy T*S EENTRO = 0.02537404 eigenvalues EBANDS = -662.36545115 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.35641297 eV energy without entropy = -130.38178701 energy(sigma->0) = -130.36487099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.5528632E-02 (-0.1954814E-02) number of electron 63.9999986 magnetization augmentation part 0.3849151 magnetization Broyden mixing: rms(total) = 0.17527E-01 rms(broyden)= 0.17098E-01 rms(prec ) = 0.24329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 4.0106 2.6249 1.9993 1.3484 1.0189 1.0189 0.8820 0.8820 0.7100 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3397.76501114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.21370236 PAW double counting = 6103.90781841 -6005.66295414 entropy T*S EENTRO = 0.02459987 eigenvalues EBANDS = -660.14194567 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.36194160 eV energy without entropy = -130.38654147 energy(sigma->0) = -130.37014156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5197353E-02 (-0.2333194E-03) number of electron 63.9999986 magnetization augmentation part 0.3851736 magnetization Broyden mixing: rms(total) = 0.13177E-01 rms(broyden)= 0.13172E-01 rms(prec ) = 0.17630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 5.0164 2.6855 2.2240 1.0210 1.0210 1.1193 1.1193 0.9828 0.7696 0.7696 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3399.98117335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.23956402 PAW double counting = 6100.91428908 -6002.66723456 entropy T*S EENTRO = 0.02456049 eigenvalues EBANDS = -657.95899334 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.36713896 eV energy without entropy = -130.39169945 energy(sigma->0) = -130.37532579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3581016E-02 (-0.2591968E-03) number of electron 63.9999986 magnetization augmentation part 0.3863211 magnetization Broyden mixing: rms(total) = 0.64972E-02 rms(broyden)= 0.62701E-02 rms(prec ) = 0.86572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6241 5.9053 2.6836 2.3197 1.5530 1.0584 1.0584 1.1131 1.1131 0.7942 0.7942 0.8040 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.58170369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.24140666 PAW double counting = 6105.76909312 -6007.52373760 entropy T*S EENTRO = 0.02461040 eigenvalues EBANDS = -657.36223756 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37071997 eV energy without entropy = -130.39533037 energy(sigma->0) = -130.37892344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3252904E-02 (-0.5131812E-04) number of electron 63.9999986 magnetization augmentation part 0.3862001 magnetization Broyden mixing: rms(total) = 0.16346E-02 rms(broyden)= 0.16216E-02 rms(prec ) = 0.29640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7258 6.5807 3.1523 2.5414 2.1606 1.1121 1.1121 1.0126 1.0126 1.0599 0.8023 0.8023 0.7939 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.70345531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.23063164 PAW double counting = 6105.99460509 -6007.74947365 entropy T*S EENTRO = 0.02456072 eigenvalues EBANDS = -657.23269007 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37397288 eV energy without entropy = -130.39853360 energy(sigma->0) = -130.38215979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.1900613E-02 (-0.1910020E-04) number of electron 63.9999986 magnetization augmentation part 0.3863374 magnetization Broyden mixing: rms(total) = 0.12847E-02 rms(broyden)= 0.12836E-02 rms(prec ) = 0.19571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7646 7.0800 3.5217 2.3414 2.3414 1.4595 1.1469 1.1469 0.9732 0.9732 0.9398 0.9398 0.7742 0.7742 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.83154942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22716899 PAW double counting = 6106.72903837 -6008.48457609 entropy T*S EENTRO = 0.02456186 eigenvalues EBANDS = -657.10236591 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37587349 eV energy without entropy = -130.40043535 energy(sigma->0) = -130.38406078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7931830E-03 (-0.1356178E-04) number of electron 63.9999986 magnetization augmentation part 0.3866235 magnetization Broyden mixing: rms(total) = 0.33990E-02 rms(broyden)= 0.33817E-02 rms(prec ) = 0.44342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7935 7.3128 3.8443 2.4296 2.4296 1.8697 1.1263 1.1263 0.9914 0.9914 1.0454 1.0454 0.7945 0.7945 0.8079 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.86284613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22656227 PAW double counting = 6106.40303154 -6008.15788388 entropy T*S EENTRO = 0.02458869 eigenvalues EBANDS = -657.07196789 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37666667 eV energy without entropy = -130.40125537 energy(sigma->0) = -130.38486290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 386 total energy-change (2. order) :-0.4107615E-03 (-0.1474840E-04) number of electron 63.9999986 magnetization augmentation part 0.3861024 magnetization Broyden mixing: rms(total) = 0.11181E-02 rms(broyden)= 0.10573E-02 rms(prec ) = 0.14377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8673 7.8220 4.4562 2.5968 2.5968 1.8495 1.6188 1.1366 1.1366 0.9822 0.9822 1.0083 1.0083 0.7965 0.7965 0.7969 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.87568097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22656107 PAW double counting = 6105.77308198 -6007.52769340 entropy T*S EENTRO = 0.02455700 eigenvalues EBANDS = -657.05975183 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37707744 eV energy without entropy = -130.40163444 energy(sigma->0) = -130.38526310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 361 total energy-change (2. order) :-0.2083794E-03 (-0.1519360E-05) number of electron 63.9999986 magnetization augmentation part 0.3861093 magnetization Broyden mixing: rms(total) = 0.90714E-03 rms(broyden)= 0.90515E-03 rms(prec ) = 0.11687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9251 8.2188 5.1846 2.8525 2.4881 1.9403 1.9403 1.1297 1.1297 1.1163 1.1163 0.9761 0.9761 0.9592 0.7963 0.7963 0.8126 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.89242693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22686223 PAW double counting = 6105.54824105 -6007.30290253 entropy T*S EENTRO = 0.02455840 eigenvalues EBANDS = -657.04346675 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37728581 eV energy without entropy = -130.40184422 energy(sigma->0) = -130.38547195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8101554E-04 (-0.6041056E-06) number of electron 63.9999986 magnetization augmentation part 0.3861809 magnetization Broyden mixing: rms(total) = 0.25978E-03 rms(broyden)= 0.25463E-03 rms(prec ) = 0.34643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9882 8.7265 5.6783 3.2559 2.5483 2.2176 1.7077 1.7077 1.1394 1.1394 0.9846 0.9846 1.0457 0.9825 0.9825 0.7955 0.7955 0.8026 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.90300829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22714132 PAW double counting = 6105.60483058 -6007.35957727 entropy T*S EENTRO = 0.02456192 eigenvalues EBANDS = -657.03316381 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37736683 eV energy without entropy = -130.40192875 energy(sigma->0) = -130.38555414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4478375E-04 (-0.3545499E-06) number of electron 63.9999986 magnetization augmentation part 0.3862144 magnetization Broyden mixing: rms(total) = 0.14140E-03 rms(broyden)= 0.13632E-03 rms(prec ) = 0.17374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0310 8.9215 6.0396 3.6174 2.4645 2.4645 1.9514 1.9514 1.1338 1.1338 1.1691 1.1691 0.9735 0.9735 0.7968 0.7968 0.8070 0.9662 0.9662 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.90781552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22714661 PAW double counting = 6105.56665994 -6007.32140507 entropy T*S EENTRO = 0.02456354 eigenvalues EBANDS = -657.02840983 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37741161 eV energy without entropy = -130.40197515 energy(sigma->0) = -130.38559946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.1545463E-04 (-0.1251754E-06) number of electron 63.9999986 magnetization augmentation part 0.3862099 magnetization Broyden mixing: rms(total) = 0.75854E-04 rms(broyden)= 0.75707E-04 rms(prec ) = 0.94710E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0534 9.0370 6.3756 4.0196 2.6630 2.6630 2.0985 1.5822 1.5822 0.2928 1.1402 1.1402 0.9803 0.9803 1.1416 0.7968 0.7968 0.9855 0.9855 0.8078 1.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.90931159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22707167 PAW double counting = 6105.60409380 -6007.35885099 entropy T*S EENTRO = 0.02456333 eigenvalues EBANDS = -657.02684199 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37742707 eV energy without entropy = -130.40199040 energy(sigma->0) = -130.38561485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4779668E-05 (-0.5588179E-07) number of electron 63.9999986 magnetization augmentation part 0.3862099 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1655.41585727 -Hartree energ DENC = -3400.90963591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.22701131 PAW double counting = 6105.63530347 -6007.39007416 entropy T*S EENTRO = 0.02456349 eigenvalues EBANDS = -657.02644876 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -130.37743185 eV energy without entropy = -130.40199534 energy(sigma->0) = -130.38561968 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.0578 2 -72.1854 3 -71.9036 4 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3.37806 0.07261 augment -20.16513 -22.40857 -21.39217 -0.12245 -0.80385 0.23926 Kinetic 786.34699 754.97225 787.17661 -9.29666 -19.29871 0.27996 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8547928 -12.2020860 -7.0266170 -0.9213955 1.5473269 0.2228034 in kB -1.3757903 -9.0508822 -5.2119844 -0.6834440 1.1477278 0.1652642 external PRESSURE = -5.2128856 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 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----------------------------------------------------------------------------------- 4.46244 5.24284 6.25793 0.461723 1.905245 -0.000902 11.05046 6.06739 6.67208 -0.773556 -0.782007 -1.351423 8.97201 5.05432 5.04065 2.014130 2.057396 0.413185 5.16256 6.78062 6.60462 3.287630 3.695171 -0.311718 2.77430 5.46202 5.90884 0.111831 0.914749 0.293752 5.24845 3.69706 6.28354 0.912266 0.417822 0.615768 10.77417 5.74821 4.95630 -3.286018 -2.071874 0.098284 12.55906 6.81161 6.97339 -0.137578 0.020375 -0.052841 9.99277 5.41496 7.92132 1.205512 0.169085 0.203315 5.89546 8.10264 5.04567 -0.686318 -4.629787 0.008867 4.38631 8.17828 6.86668 0.222535 -1.999425 0.413182 6.53910 6.51982 7.69885 -2.038443 0.312288 -1.656000 2.50110 6.94722 5.89397 0.007062 -0.358055 -0.051002 2.08919 4.83076 6.99536 -0.888523 -0.511156 0.735248 2.49946 4.87570 4.64989 -0.536850 -0.617214 -1.330191 6.15023 3.49682 5.13995 0.216476 -0.012153 -0.303256 4.13481 2.81664 6.20095 -0.950764 -1.098209 -0.066945 6.00307 3.53418 7.56683 -0.042706 -0.031316 -0.144307 6.00226 7.40313 4.26640 -0.079796 1.967251 1.774849 10.76753 7.07160 4.23166 0.283550 -0.402080 0.011970 11.32003 4.51701 4.21158 0.563905 0.852550 0.440054 13.16364 7.05967 5.65140 0.262327 0.100258 -0.368869 13.36528 5.89629 7.73328 0.863850 -0.526476 0.568756 12.37787 8.05019 7.68824 0.070416 0.905339 0.478525 8.81001 6.19820 8.17923 -0.816056 0.561280 -0.070635 10.82935 5.57035 9.16721 -0.024831 -0.057643 -0.062169 9.62341 4.01569 7.78796 -0.052632 -0.630319 -0.140142 8.50827 4.28326 4.49909 0.563349 1.473768 0.395801 8.50391 5.98913 5.18417 -0.732490 -1.624861 -0.541154 ----------------------------------------------------------------------------------- total drift: 0.006349 -0.003495 -0.002797 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -130.3774318483 eV energy without entropy= -130.4019953392 energy(sigma->0) = -130.38561968 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.974 2.204 0.007 3.184 2 0.971 2.198 0.007 3.175 3 0.960 2.140 0.011 3.111 4 0.687 0.793 0.143 1.623 5 0.706 1.038 0.182 1.926 6 0.700 1.021 0.176 1.897 7 0.678 0.895 0.182 1.756 8 0.702 1.046 0.193 1.942 9 0.694 1.002 0.171 1.867 10 1.280 2.744 0.007 4.031 11 0.132 0.001 0.000 0.132 12 0.123 0.000 0.000 0.124 13 0.147 0.001 0.000 0.148 14 0.158 0.001 0.000 0.159 15 0.160 0.001 0.000 0.161 16 0.153 0.001 0.000 0.153 17 0.159 0.001 0.000 0.160 18 0.149 0.001 0.000 0.149 19 0.140 0.004 0.000 0.144 20 0.147 0.001 0.000 0.148 21 0.144 0.001 0.000 0.144 22 0.153 0.001 0.000 0.154 23 0.158 0.001 0.000 0.158 24 0.157 0.001 0.000 0.158 25 0.156 0.001 0.000 0.157 26 0.150 0.001 0.000 0.151 27 0.154 0.001 0.000 0.155 28 0.150 0.003 0.000 0.153 29 0.152 0.003 0.000 0.156 -------------------------------------------------- tot 11.19 15.10 1.08 27.37 total amount of memory used by VASP MPI-rank0 411357. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3190. 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): 24.041 User time (sec): 22.662 System time (sec): 1.379 Elapsed time (sec): 24.151 Maximum memory used (kb): 1196808. Average memory used (kb): N/A Minor page faults: 158125 Major page faults: 0 Voluntary context switches: 357