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 22:12:15 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 0.262 0.480 0.523- 4 1.74 5 1.75 6 1.76 2 0.770 0.474 0.548- 8 1.74 9 1.75 7 1.75 3 0.618 0.432 0.415- 29 1.02 28 1.02 7 1.72 4 0.331 0.595 0.542- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.147 0.490 0.498- 13 1.49 14 1.49 15 1.49 1 1.75 6 0.307 0.345 0.527- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.731 0.457 0.412- 21 1.49 20 1.49 3 1.72 2 1.75 8 0.873 0.535 0.576- 23 1.49 24 1.49 22 1.50 2 1.74 9 0.706 0.424 0.659- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.405 0.614 0.440- 19 0.97 4 1.67 11 0.272 0.694 0.556- 4 1.49 12 0.390 0.575 0.640- 4 1.49 13 0.123 0.611 0.496- 5 1.49 14 0.096 0.433 0.588- 5 1.49 15 0.123 0.438 0.390- 5 1.49 16 0.370 0.324 0.432- 6 1.49 17 0.231 0.264 0.520- 6 1.49 18 0.357 0.327 0.634- 6 1.49 19 0.381 0.636 0.368- 10 0.97 20 0.756 0.560 0.349- 7 1.49 21 0.771 0.357 0.358- 7 1.49 22 0.918 0.558 0.467- 8 1.50 23 0.931 0.460 0.643- 8 1.49 24 0.865 0.643 0.638- 8 1.49 25 0.622 0.489 0.677- 9 1.49 26 0.762 0.434 0.761- 9 1.50 27 0.682 0.304 0.644- 9 1.49 28 0.593 0.360 0.383- 3 1.02 29 0.571 0.491 0.425- 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) 0.262410680 0.479809830 0.522637160 0.770032770 0.474291560 0.548334630 0.618051270 0.431699750 0.415169570 0.331277760 0.594628950 0.542420850 0.147368270 0.490332210 0.498232160 0.307334910 0.344688810 0.527391690 0.730757790 0.456924660 0.412073280 0.873150820 0.535432150 0.575553970 0.705660990 0.423551110 0.658830940 0.404586720 0.613726070 0.439723310 0.272476820 0.693868670 0.556346720 0.390021250 0.575422680 0.640251140 0.122925610 0.610755320 0.495538600 0.096328160 0.433039910 0.588197120 0.122746420 0.437645720 0.389669090 0.369579740 0.323856950 0.432434780 0.231473170 0.264460520 0.519685580 0.356888390 0.326766520 0.633679910 0.380976040 0.635654990 0.367516220 0.755612460 0.559646890 0.348817060 0.771450220 0.357277780 0.357505420 0.918095130 0.557986270 0.466542580 0.931284870 0.459824070 0.642505590 0.864522420 0.642901840 0.637641920 0.622377530 0.489146410 0.676922820 0.762307640 0.434463960 0.761013440 0.681526170 0.303782520 0.643798820 0.592638580 0.360226330 0.382909840 0.570571340 0.491155930 0.425076360 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) 0.26241068 0.47980983 0.52263716 0.77003277 0.47429156 0.54833463 0.61805127 0.43169975 0.41516957 0.33127776 0.59462895 0.54242085 0.14736827 0.49033221 0.49823216 0.30733491 0.34468881 0.52739169 0.73075779 0.45692466 0.41207328 0.87315082 0.53543215 0.57555397 0.70566099 0.42355111 0.65883094 0.40458672 0.61372607 0.43972331 0.27247682 0.69386867 0.55634672 0.39002125 0.57542268 0.64025114 0.12292561 0.61075532 0.49553860 0.09632816 0.43303991 0.58819712 0.12274642 0.43764572 0.38966909 0.36957974 0.32385695 0.43243478 0.23147317 0.26446052 0.51968558 0.35688839 0.32676652 0.63367991 0.38097604 0.63565499 0.36751622 0.75561246 0.55964689 0.34881706 0.77145022 0.35727778 0.35750542 0.91809513 0.55798627 0.46654258 0.93128487 0.45982407 0.64250559 0.86452242 0.64290184 0.63764192 0.62237753 0.48914641 0.67692282 0.76230764 0.43446396 0.76101344 0.68152617 0.30378252 0.64379882 0.59263858 0.36022633 0.38290984 0.57057134 0.49115593 0.42507636 position of ions in cartesian coordinates (Angst): 3.93616020 5.75771796 6.27164592 11.55049155 5.69149872 6.58001556 9.27076905 5.18039700 4.98203484 4.96916640 7.13554740 6.50905020 2.21052405 5.88398652 5.97878592 4.61002365 4.13626572 6.32870028 10.96136685 5.48309592 4.94487936 13.09726230 6.42518580 6.90664764 10.58491485 5.08261332 7.90597128 6.06880080 7.36471284 5.27667972 4.08715230 8.32642404 6.67616064 5.85031875 6.90507216 7.68301368 1.84388415 7.32906384 5.94646320 1.44492240 5.19647892 7.05836544 1.84119630 5.25174864 4.67602908 5.54369610 3.88628340 5.18921736 3.47209755 3.17352624 6.23622696 5.35332585 3.92119824 7.60415892 5.71464060 7.62785988 4.41019464 11.33418690 6.71576268 4.18580472 11.57175330 4.28733336 4.29006504 13.77142695 6.69583524 5.59851096 13.96927305 5.51788884 7.71006708 12.96783630 7.71482208 7.65170304 9.33566295 5.86975692 8.12307384 11.43461460 5.21356752 9.13216128 10.22289255 3.64539024 7.72558584 8.88957870 4.32271596 4.59491808 8.55857010 5.89387116 5.10091632 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2426 Maximum index for augmentation-charges 4334 (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) : 0.4040286E+03 (-0.1592038E+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 = 1711.24858933 -Hartree energ DENC = -3224.65502644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51487163 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00503667 eigenvalues EBANDS = -342.74021629 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.02856310 eV energy without entropy = 404.03359977 energy(sigma->0) = 404.03024199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.4170139E+03 (-0.3984839E+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 = 1711.24858933 -Hartree energ DENC = -3224.65502644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51487163 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00598959 eigenvalues EBANDS = -759.76511042 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.98530477 eV energy without entropy = -12.99129436 energy(sigma->0) = -12.98730130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1264533E+03 (-0.1257281E+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 = 1711.24858933 -Hartree energ DENC = -3224.65502644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51487163 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01569977 eigenvalues EBANDS = -886.22816750 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.43865167 eV energy without entropy = -139.45435144 energy(sigma->0) = -139.44388493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9520999E+01 (-0.9495470E+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 = 1711.24858933 -Hartree energ DENC = -3224.65502644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51487163 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01879980 eigenvalues EBANDS = -895.75226686 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.95965100 eV energy without entropy = -148.97845080 energy(sigma->0) = -148.96591760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2760776E+00 (-0.2759497E+00) number of electron 64.0000025 magnetization augmentation part 1.0297919 magnetization Broyden mixing: rms(total) = 0.24803E+01 rms(broyden)= 0.24791E+01 rms(prec ) = 0.27948E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3224.65502644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51487163 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01919839 eigenvalues EBANDS = -896.02874308 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23572862 eV energy without entropy = -149.25492702 energy(sigma->0) = -149.24212809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1245244E+02 (-0.3760117E+01) number of electron 64.0000027 magnetization augmentation part 0.5846795 magnetization Broyden mixing: rms(total) = 0.13114E+01 rms(broyden)= 0.13112E+01 rms(prec ) = 0.14037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 1.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3338.57626156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.37853181 PAW double counting = 3167.32128646 -3068.62345471 entropy T*S EENTRO = 0.02576587 eigenvalues EBANDS = -776.20374124 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.78329261 eV energy without entropy = -136.80905848 energy(sigma->0) = -136.79188123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1448355E+01 (-0.4852959E+00) number of electron 64.0000028 magnetization augmentation part 0.4609210 magnetization Broyden mixing: rms(total) = 0.60181E+00 rms(broyden)= 0.60161E+00 rms(prec ) = 0.66401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 1.2795 1.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3382.90112599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.14078216 PAW double counting = 5313.27327465 -5215.05748202 entropy T*S EENTRO = 0.02380368 eigenvalues EBANDS = -733.70877040 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33493715 eV energy without entropy = -135.35874083 energy(sigma->0) = -135.34287171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6279598E+00 (-0.9115049E-01) number of electron 64.0000027 magnetization augmentation part 0.4916210 magnetization Broyden mixing: rms(total) = 0.21031E+00 rms(broyden)= 0.21029E+00 rms(prec ) = 0.25057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.2297 1.1172 1.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3403.33541941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.98420973 PAW double counting = 6200.82773569 -6102.80803527 entropy T*S EENTRO = 0.02016573 eigenvalues EBANDS = -714.29021457 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.70697732 eV energy without entropy = -134.72714305 energy(sigma->0) = -134.71369923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1557295E+00 (-0.2967339E-01) number of electron 64.0000027 magnetization augmentation part 0.4976864 magnetization Broyden mixing: rms(total) = 0.59563E-01 rms(broyden)= 0.59516E-01 rms(prec ) = 0.94585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.2092 1.1589 1.1589 0.9795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3424.90686034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.49404072 PAW double counting = 6664.26410454 -6566.38161410 entropy T*S EENTRO = 0.01782572 eigenvalues EBANDS = -693.93332514 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.55124783 eV energy without entropy = -134.56907355 energy(sigma->0) = -134.55718974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1924958E-01 (-0.4894668E-02) number of electron 64.0000027 magnetization augmentation part 0.4916666 magnetization Broyden mixing: rms(total) = 0.39528E-01 rms(broyden)= 0.39511E-01 rms(prec ) = 0.67261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.0312 2.0312 0.9551 1.1753 1.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3432.01748204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.76989135 PAW double counting = 6660.38206459 -6562.49204519 entropy T*S EENTRO = 0.01660164 eigenvalues EBANDS = -687.08560936 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53199825 eV energy without entropy = -134.54859989 energy(sigma->0) = -134.53753213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8514204E-02 (-0.9258469E-03) number of electron 64.0000027 magnetization augmentation part 0.4909510 magnetization Broyden mixing: rms(total) = 0.17448E-01 rms(broyden)= 0.17445E-01 rms(prec ) = 0.42205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.4693 2.4693 1.0288 1.0288 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3437.52999320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.91913678 PAW double counting = 6622.27009614 -6524.34652516 entropy T*S EENTRO = 0.01758802 eigenvalues EBANDS = -681.74836740 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52348405 eV energy without entropy = -134.54107207 energy(sigma->0) = -134.52934672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4394995E-02 (-0.7722178E-03) number of electron 64.0000027 magnetization augmentation part 0.4908125 magnetization Broyden mixing: rms(total) = 0.12545E-01 rms(broyden)= 0.12542E-01 rms(prec ) = 0.27398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6043 2.9851 2.5439 0.9265 1.1948 1.1948 1.1923 1.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3443.89382878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12200995 PAW double counting = 6609.06523658 -6511.12596299 entropy T*S EENTRO = 0.01779209 eigenvalues EBANDS = -675.59891667 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51908905 eV energy without entropy = -134.53688115 energy(sigma->0) = -134.52501975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3967001E-02 (-0.3793549E-03) number of electron 64.0000027 magnetization augmentation part 0.4907958 magnetization Broyden mixing: rms(total) = 0.89192E-02 rms(broyden)= 0.89177E-02 rms(prec ) = 0.16898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7393 3.9629 2.3359 2.3359 1.1273 1.1273 0.9417 1.0416 1.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3447.57228196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16577863 PAW double counting = 6583.07978184 -6485.12698477 entropy T*S EENTRO = 0.01683837 eigenvalues EBANDS = -671.98076893 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52305605 eV energy without entropy = -134.53989442 energy(sigma->0) = -134.52866884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6439663E-02 (-0.2271807E-03) number of electron 64.0000027 magnetization augmentation part 0.4913275 magnetization Broyden mixing: rms(total) = 0.55247E-02 rms(broyden)= 0.55228E-02 rms(prec ) = 0.92569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8413 4.9612 2.6702 2.2617 1.1339 1.1339 1.2365 1.2365 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3450.32848515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20777306 PAW double counting = 6586.97878872 -6489.02516137 entropy T*S EENTRO = 0.01682363 eigenvalues EBANDS = -669.27381538 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52949572 eV energy without entropy = -134.54631935 energy(sigma->0) = -134.53510360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5788609E-02 (-0.1468248E-03) number of electron 64.0000027 magnetization augmentation part 0.4918575 magnetization Broyden mixing: rms(total) = 0.50195E-02 rms(broyden)= 0.50170E-02 rms(prec ) = 0.69833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8357 5.6293 2.5693 2.3636 1.3683 1.1824 1.1824 0.9849 1.0107 1.0331 1.0331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.08968029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20001167 PAW double counting = 6586.65782556 -6488.70541967 entropy T*S EENTRO = 0.01761668 eigenvalues EBANDS = -668.51021905 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53528433 eV energy without entropy = -134.55290101 energy(sigma->0) = -134.54115655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3377660E-02 (-0.3493244E-04) number of electron 64.0000027 magnetization augmentation part 0.4915713 magnetization Broyden mixing: rms(total) = 0.32234E-02 rms(broyden)= 0.32228E-02 rms(prec ) = 0.46684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9634 6.5395 3.1054 2.2348 2.2348 1.2289 1.2289 1.0777 1.0777 1.0079 0.9309 0.9309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.29589334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19603899 PAW double counting = 6592.95685886 -6495.00549514 entropy T*S EENTRO = 0.01738514 eigenvalues EBANDS = -668.30213726 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53866199 eV energy without entropy = -134.55604713 energy(sigma->0) = -134.54445703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2897398E-02 (-0.4694975E-04) number of electron 64.0000027 magnetization augmentation part 0.4913491 magnetization Broyden mixing: rms(total) = 0.14291E-02 rms(broyden)= 0.14275E-02 rms(prec ) = 0.23481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0059 7.2588 3.5024 2.3723 2.3723 1.0615 1.0615 1.1915 1.1915 1.0684 0.9500 1.0205 1.0205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.35883424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18553439 PAW double counting = 6595.65829711 -6497.70721562 entropy T*S EENTRO = 0.01715449 eigenvalues EBANDS = -668.23107628 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54155938 eV energy without entropy = -134.55871388 energy(sigma->0) = -134.54727755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1135770E-02 (-0.7544348E-05) number of electron 64.0000027 magnetization augmentation part 0.4912370 magnetization Broyden mixing: rms(total) = 0.14682E-02 rms(broyden)= 0.14678E-02 rms(prec ) = 0.19686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0272 7.7089 3.6157 2.3460 2.3460 1.7149 1.0800 1.0800 1.1923 1.1923 1.2011 0.9740 0.9740 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.43152194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18572988 PAW double counting = 6595.28151268 -6497.33084842 entropy T*S EENTRO = 0.01725141 eigenvalues EBANDS = -668.15939952 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54269515 eV energy without entropy = -134.55994657 energy(sigma->0) = -134.54844563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7894822E-03 (-0.4656683E-05) number of electron 64.0000027 magnetization augmentation part 0.4912173 magnetization Broyden mixing: rms(total) = 0.48572E-03 rms(broyden)= 0.48556E-03 rms(prec ) = 0.83910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1374 8.3337 4.5225 2.7686 2.5814 2.1008 1.0668 1.0668 1.1639 1.1639 1.1380 0.9482 0.9482 1.0604 1.0604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.45893556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18576375 PAW double counting = 6592.82085423 -6494.86984647 entropy T*S EENTRO = 0.01728104 eigenvalues EBANDS = -668.13318240 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54348464 eV energy without entropy = -134.56076568 energy(sigma->0) = -134.54924498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3692220E-03 (-0.3672572E-05) number of electron 64.0000027 magnetization augmentation part 0.4913664 magnetization Broyden mixing: rms(total) = 0.67834E-03 rms(broyden)= 0.67812E-03 rms(prec ) = 0.80100E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0912 8.3416 4.7577 2.7652 2.5181 1.9682 1.0902 1.0902 1.3579 1.3579 1.1535 1.1535 0.9604 0.9604 0.9466 0.9466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.42968716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18401738 PAW double counting = 6591.75794714 -6493.80659872 entropy T*S EENTRO = 0.01732938 eigenvalues EBANDS = -668.16144266 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54385386 eV energy without entropy = -134.56118324 energy(sigma->0) = -134.54963032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.7524295E-04 (-0.5141637E-06) number of electron 64.0000027 magnetization augmentation part 0.4913516 magnetization Broyden mixing: rms(total) = 0.22077E-03 rms(broyden)= 0.22064E-03 rms(prec ) = 0.31060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1498 8.5874 5.5053 2.9661 2.5400 2.1067 2.1067 1.0845 1.0845 1.3521 1.1734 1.1734 0.9857 0.9857 0.9202 0.9202 0.9049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.44487337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18470421 PAW double counting = 6592.73765584 -6494.78635341 entropy T*S EENTRO = 0.01728923 eigenvalues EBANDS = -668.14693237 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54392910 eV energy without entropy = -134.56121833 energy(sigma->0) = -134.54969218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5738378E-04 (-0.8979138E-06) number of electron 64.0000027 magnetization augmentation part 0.4913011 magnetization Broyden mixing: rms(total) = 0.35462E-03 rms(broyden)= 0.35448E-03 rms(prec ) = 0.41059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0934 8.7102 5.5856 2.9790 2.2826 2.1700 2.1700 1.0974 1.0974 1.1910 1.1910 1.0377 1.0377 1.2015 0.9428 0.9428 0.9751 0.9751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.44907129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18485199 PAW double counting = 6592.97416408 -6495.02286011 entropy T*S EENTRO = 0.01725432 eigenvalues EBANDS = -668.14290624 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54398649 eV energy without entropy = -134.56124081 energy(sigma->0) = -134.54973793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.7384057E-05 (-0.1238995E-06) number of electron 64.0000027 magnetization augmentation part 0.4913011 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.24858933 -Hartree energ DENC = -3451.44754905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18470342 PAW double counting = 6592.91299651 -6494.96174865 entropy T*S EENTRO = 0.01726934 eigenvalues EBANDS = -668.14424620 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54399387 eV energy without entropy = -134.56126321 energy(sigma->0) = -134.54975032 -------------------------------------------------------------------------------------------------------- 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 -72.3706 2 -71.9309 3 -72.1703 4 -93.2660 5 -92.9345 6 -93.0278 7 -92.7429 8 -92.6729 9 -92.6052 10 -80.1312 11 -40.1476 12 -40.0723 13 -40.1743 14 -40.0235 15 -40.0401 16 -40.1467 17 -40.2864 18 -40.1726 19 -44.4455 20 -39.6688 21 -39.6909 22 -39.9518 23 -39.8168 24 -39.8043 25 -39.7132 26 -39.7789 27 -39.7655 28 -42.8825 29 -42.7749 E-fermi : -5.0731 XC(G=0): -1.8690 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4863 2.00000 2 -20.3504 2.00000 3 -20.1291 2.00000 4 -19.5944 2.00000 5 -13.5078 2.00000 6 -13.0028 2.00000 7 -12.7546 2.00000 8 -12.6861 2.00000 9 -12.1597 2.00000 10 -11.3711 2.00000 11 -11.2027 2.00000 12 -10.7421 2.00000 13 -9.3777 2.00000 14 -9.2853 2.00000 15 -9.0690 2.00000 16 -8.8889 2.00000 17 -8.7172 2.00000 18 -8.4137 2.00000 19 -8.1781 2.00000 20 -8.0240 2.00000 21 -7.8025 2.00000 22 -7.6407 2.00000 23 -7.4196 2.00000 24 -7.3068 2.00000 25 -7.2581 2.00000 26 -7.2189 2.00000 27 -7.1456 2.00000 28 -6.9718 2.00000 29 -6.8685 2.00000 30 -5.8092 2.00000 31 -5.4571 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----------------------------------------------------------------------------------- 3.93616 5.75772 6.27165 -0.004268 -0.024513 -0.027112 11.55049 5.69150 6.58002 -0.015563 0.005209 -0.037761 9.27077 5.18040 4.98203 0.072451 -0.065306 -0.015423 4.96917 7.13555 6.50905 0.041799 0.006728 -0.011565 2.21052 5.88399 5.97879 0.005139 0.004248 -0.001444 4.61002 4.13627 6.32870 0.006298 -0.000154 0.000440 10.96137 5.48310 4.94488 -0.039002 0.005924 0.007456 13.09726 6.42519 6.90665 0.002963 0.007478 0.013440 10.58491 5.08261 7.90597 -0.008353 -0.002645 0.014363 6.06880 7.36471 5.27668 -0.050906 0.002354 -0.030919 4.08715 8.32642 6.67616 0.008702 0.002510 -0.010946 5.85032 6.90507 7.68301 0.020844 -0.005608 0.020858 1.84388 7.32906 5.94646 0.003457 0.011931 -0.006759 1.44492 5.19648 7.05837 0.005505 -0.008110 0.007296 1.84120 5.25175 4.67603 0.006512 -0.003047 -0.011292 5.54370 3.88628 5.18922 0.001522 -0.001874 -0.003347 3.47210 3.17353 6.23623 -0.004010 -0.000649 0.005088 5.35333 3.92120 7.60416 0.012704 -0.001638 0.012970 5.71464 7.62786 4.41019 0.044085 -0.021007 0.040630 11.33419 6.71576 4.18580 0.000065 0.002215 0.002831 11.57175 4.28733 4.29007 0.003017 -0.017106 -0.007406 13.77143 6.69584 5.59851 -0.001597 -0.001386 -0.003736 13.96927 5.51789 7.71007 -0.015817 -0.008090 0.012176 12.96784 7.71482 7.65170 -0.007188 0.013414 0.002335 9.33566 5.86976 8.12307 -0.012260 0.002393 -0.000589 11.43461 5.21357 9.13216 -0.001060 0.001501 0.003621 10.22289 3.64539 7.72559 0.000709 -0.007671 -0.000452 8.88958 4.32272 4.59492 -0.005309 0.021666 0.005246 8.55857 5.89387 5.10092 -0.070438 0.081233 0.019999 ----------------------------------------------------------------------------------- total drift: 0.016205 0.009000 0.003358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5439938698 eV energy without entropy= -134.5612632084 energy(sigma->0) = -134.54975032 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.969 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.956 2.251 0.013 3.220 4 0.681 0.970 0.262 1.913 5 0.693 0.989 0.167 1.849 6 0.693 0.993 0.164 1.850 7 0.679 0.982 0.240 1.900 8 0.691 0.993 0.170 1.854 9 0.691 0.987 0.169 1.847 10 1.247 2.938 0.010 4.195 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 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 0.151 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 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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): 142.367 User time (sec): 141.387 System time (sec): 0.980 Elapsed time (sec): 142.569 Maximum memory used (kb): 1200280. Average memory used (kb): N/A Minor page faults: 148746 Major page faults: 0 Voluntary context switches: 2204