vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 21:46:17 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 1.75 2 0.770 0.474 0.548- 8 1.74 7 1.75 9 1.75 3 0.618 0.432 0.415- 28 1.01 29 1.01 7 1.72 4 0.331 0.595 0.542- 12 1.49 11 1.49 10 1.66 1 1.74 5 0.147 0.490 0.498- 14 1.49 13 1.49 15 1.50 1 1.75 6 0.307 0.345 0.527- 18 1.49 17 1.49 16 1.49 1 1.75 7 0.731 0.457 0.412- 20 1.49 21 1.50 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- 27 1.49 25 1.49 26 1.50 2 1.75 10 0.404 0.614 0.440- 19 0.97 4 1.66 11 0.273 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 1.50 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 0.772 0.357 0.357- 7 1.50 22 0.918 0.558 0.466- 8 1.50 23 0.932 0.460 0.642- 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 0.435 0.761- 9 1.50 27 0.681 0.304 0.644- 9 1.49 28 0.593 0.360 0.383- 3 1.01 29 0.570 0.491 0.425- 3 1.01 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) 0.262340960 0.479560330 0.522534160 0.770059560 0.474221670 0.548124090 0.617881690 0.431721240 0.415210050 0.331367540 0.594649580 0.542266260 0.147332710 0.490212440 0.498361920 0.307335900 0.344648440 0.527362010 0.730851010 0.457043310 0.412094600 0.873268010 0.535401500 0.575662810 0.705626060 0.423556040 0.658900940 0.404118950 0.613992720 0.439886470 0.272510840 0.694053670 0.556175520 0.390248760 0.575381460 0.640444110 0.122963350 0.610735910 0.495607840 0.096202180 0.432989830 0.588322600 0.122832810 0.437583690 0.389616640 0.369637270 0.323890510 0.432403330 0.231454220 0.264392530 0.519533170 0.356979340 0.326736080 0.633771630 0.381004540 0.635652610 0.367555370 0.755525960 0.559628980 0.348882260 0.771629750 0.357206220 0.357492820 0.918061810 0.558091970 0.466381020 0.931514050 0.459939140 0.642422940 0.864511220 0.642878790 0.637655830 0.622325070 0.489188350 0.677034250 0.762234450 0.434512600 0.761034770 0.681407660 0.303869010 0.643774820 0.592835330 0.360181560 0.382919340 0.570372970 0.491048150 0.424989000 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) 0.26234096 0.47956033 0.52253416 0.77005956 0.47422167 0.54812409 0.61788169 0.43172124 0.41521005 0.33136754 0.59464958 0.54226626 0.14733271 0.49021244 0.49836192 0.30733590 0.34464844 0.52736201 0.73085101 0.45704331 0.41209460 0.87326801 0.53540150 0.57566281 0.70562606 0.42355604 0.65890094 0.40411895 0.61399272 0.43988647 0.27251084 0.69405367 0.55617552 0.39024876 0.57538146 0.64044411 0.12296335 0.61073591 0.49560784 0.09620218 0.43298983 0.58832260 0.12283281 0.43758369 0.38961664 0.36963727 0.32389051 0.43240333 0.23145422 0.26439253 0.51953317 0.35697934 0.32673608 0.63377163 0.38100454 0.63565261 0.36755537 0.75552596 0.55962898 0.34888226 0.77162975 0.35720622 0.35749282 0.91806181 0.55809197 0.46638102 0.93151405 0.45993914 0.64242294 0.86451122 0.64287879 0.63765583 0.62232507 0.48918835 0.67703425 0.76223445 0.43451260 0.76103477 0.68140766 0.30386901 0.64377482 0.59283533 0.36018156 0.38291934 0.57037297 0.49104815 0.42498900 position of ions in cartesian coordinates (Angst): 3.93511440 5.75472396 6.27040992 11.55089340 5.69066004 6.57748908 9.26822535 5.18065488 4.98252060 4.97051310 7.13579496 6.50719512 2.20999065 5.88254928 5.98034304 4.61003850 4.13578128 6.32834412 10.96276515 5.48451972 4.94513520 13.09902015 6.42481800 6.90795372 10.58439090 5.08267248 7.90681128 6.06178425 7.36791264 5.27863764 4.08766260 8.32864404 6.67410624 5.85373140 6.90457752 7.68532932 1.84445025 7.32883092 5.94729408 1.44303270 5.19587796 7.05987120 1.84249215 5.25100428 4.67539968 5.54455905 3.88668612 5.18883996 3.47181330 3.17271036 6.23439804 5.35469010 3.92083296 7.60525956 5.71506810 7.62783132 4.41066444 11.33288940 6.71554776 4.18658712 11.57444625 4.28647464 4.28991384 13.77092715 6.69710364 5.59657224 13.97271075 5.51926968 7.70907528 12.96766830 7.71454548 7.65186996 9.33487605 5.87026020 8.12441100 11.43351675 5.21415120 9.13241724 10.22111490 3.64642812 7.72529784 8.89252995 4.32217872 4.59503208 8.55559455 5.89257780 5.09986800 -------------------------------------------------------------------------------------------------------- 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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 2427 Maximum index for augmentation-charges 4333 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4041059E+03 (-0.1592072E+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 = 1711.08249611 -Hartree energ DENC = -3224.36386909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51507251 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00514632 eigenvalues EBANDS = -342.78804628 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 404.10588848 eV energy without entropy = 404.11103479 energy(sigma->0) = 404.10760391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.4170608E+03 (-0.3985494E+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 = 1711.08249611 -Hartree energ DENC = -3224.36386909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51507251 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00579607 eigenvalues EBANDS = -759.85980391 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -12.95492676 eV energy without entropy = -12.96072283 energy(sigma->0) = -12.95685879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1264866E+03 (-0.1257646E+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 = 1711.08249611 -Hartree energ DENC = -3224.36386909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51507251 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01607046 eigenvalues EBANDS = -886.35668523 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.44153370 eV energy without entropy = -139.45760415 energy(sigma->0) = -139.44689052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9519593E+01 (-0.9494268E+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 = 1711.08249611 -Hartree energ DENC = -3224.36386909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51507251 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01951727 eigenvalues EBANDS = -895.87972485 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.96112650 eV energy without entropy = -148.98064378 energy(sigma->0) = -148.96763226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2760333E+00 (-0.2759058E+00) number of electron 64.0000040 magnetization augmentation part 1.0319041 magnetization Broyden mixing: rms(total) = 0.24805E+01 rms(broyden)= 0.24793E+01 rms(prec ) = 0.27950E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3224.36386909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.51507251 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01993238 eigenvalues EBANDS = -896.15617325 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.23715980 eV energy without entropy = -149.25709218 energy(sigma->0) = -149.24380393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1246215E+02 (-0.3760955E+01) number of electron 64.0000040 magnetization augmentation part 0.5875459 magnetization Broyden mixing: rms(total) = 0.13113E+01 rms(broyden)= 0.13111E+01 rms(prec ) = 0.14036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 1.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3338.32991031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.38040368 PAW double counting = 3167.08213013 -3068.38576970 entropy T*S EENTRO = 0.02511240 eigenvalues EBANDS = -776.27546787 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.77501413 eV energy without entropy = -136.80012653 energy(sigma->0) = -136.78338493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1442050E+01 (-0.4911704E+00) number of electron 64.0000041 magnetization augmentation part 0.4624231 magnetization Broyden mixing: rms(total) = 0.60181E+00 rms(broyden)= 0.60159E+00 rms(prec ) = 0.66399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 1.3235 1.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3382.75104282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.14832898 PAW double counting = 5315.29783945 -5217.08609473 entropy T*S EENTRO = 0.02418177 eigenvalues EBANDS = -733.69466412 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.33296393 eV energy without entropy = -135.35714570 energy(sigma->0) = -135.34102452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6266496E+00 (-0.9082308E-01) number of electron 64.0000040 magnetization augmentation part 0.4933911 magnetization Broyden mixing: rms(total) = 0.21065E+00 rms(broyden)= 0.21063E+00 rms(prec ) = 0.25098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 2.2318 1.1177 1.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3402.99802478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.97773570 PAW double counting = 6195.38183585 -6097.36390486 entropy T*S EENTRO = 0.02041947 eigenvalues EBANDS = -714.45286326 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.70631434 eV energy without entropy = -134.72673380 energy(sigma->0) = -134.71312083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1568445E+00 (-0.2969394E-01) number of electron 64.0000040 magnetization augmentation part 0.4994895 magnetization Broyden mixing: rms(total) = 0.59245E-01 rms(broyden)= 0.59198E-01 rms(prec ) = 0.94272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 2.2096 1.1600 1.1600 0.9836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3424.69338085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.49783598 PAW double counting = 6661.32793457 -6563.44773788 entropy T*S EENTRO = 0.01841568 eigenvalues EBANDS = -693.98102492 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54946989 eV energy without entropy = -134.56788557 energy(sigma->0) = -134.55560845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1924126E-01 (-0.4839466E-02) number of electron 64.0000040 magnetization augmentation part 0.4933806 magnetization Broyden mixing: rms(total) = 0.39323E-01 rms(broyden)= 0.39306E-01 rms(prec ) = 0.66976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4871 2.0619 2.0619 0.9564 1.1775 1.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3431.86796357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.77442486 PAW double counting = 6656.70538532 -6558.81734876 entropy T*S EENTRO = 0.01730332 eigenvalues EBANDS = -687.07051734 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53022863 eV energy without entropy = -134.54753196 energy(sigma->0) = -134.53599641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8637655E-02 (-0.9513349E-03) number of electron 64.0000040 magnetization augmentation part 0.4927093 magnetization Broyden mixing: rms(total) = 0.17150E-01 rms(broyden)= 0.17147E-01 rms(prec ) = 0.41587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 2.4774 2.4774 1.0253 1.0253 1.1298 1.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3437.50704008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.92718541 PAW double counting = 6618.46711223 -6520.54507964 entropy T*S EENTRO = 0.01824786 eigenvalues EBANDS = -681.61050430 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52159098 eV energy without entropy = -134.53983884 energy(sigma->0) = -134.52767360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.4133032E-02 (-0.7290269E-03) number of electron 64.0000040 magnetization augmentation part 0.4925811 magnetization Broyden mixing: rms(total) = 0.12645E-01 rms(broyden)= 0.12643E-01 rms(prec ) = 0.27415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6077 2.9907 2.5404 0.9320 1.1997 1.1997 1.1956 1.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3443.66354211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.12278715 PAW double counting = 6606.29177873 -6508.35474173 entropy T*S EENTRO = 0.01838229 eigenvalues EBANDS = -675.66060982 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51745794 eV energy without entropy = -134.53584024 energy(sigma->0) = -134.52358538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4192421E-02 (-0.3919423E-03) number of electron 64.0000040 magnetization augmentation part 0.4926234 magnetization Broyden mixing: rms(total) = 0.88507E-02 rms(broyden)= 0.88488E-02 rms(prec ) = 0.16735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 3.9869 2.3486 2.3486 1.1257 1.1257 0.9461 1.0347 1.0347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3447.37752591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16713848 PAW double counting = 6580.96000208 -6483.00955220 entropy T*S EENTRO = 0.01745851 eigenvalues EBANDS = -672.00765888 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52165037 eV energy without entropy = -134.53910888 energy(sigma->0) = -134.52746987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6222576E-02 (-0.2263642E-03) number of electron 64.0000040 magnetization augmentation part 0.4932288 magnetization Broyden mixing: rms(total) = 0.55215E-02 rms(broyden)= 0.55195E-02 rms(prec ) = 0.92250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 4.9737 2.6337 2.2824 1.1261 1.1261 1.2345 1.2345 0.9673 0.9673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3450.09672333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20916958 PAW double counting = 6584.32133431 -6486.37010021 entropy T*S EENTRO = 0.01758593 eigenvalues EBANDS = -669.33762676 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52787294 eV energy without entropy = -134.54545887 energy(sigma->0) = -134.53373492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5798562E-02 (-0.1534736E-03) number of electron 64.0000040 magnetization augmentation part 0.4936898 magnetization Broyden mixing: rms(total) = 0.53765E-02 rms(broyden)= 0.53731E-02 rms(prec ) = 0.73541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8509 5.6811 2.5627 2.3606 1.4307 1.2308 1.2308 0.9854 0.9854 1.0207 1.0207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3450.84924860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20180823 PAW double counting = 6584.63925436 -6486.68957595 entropy T*S EENTRO = 0.01830750 eigenvalues EBANDS = -668.58270459 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53367150 eV energy without entropy = -134.55197901 energy(sigma->0) = -134.53977400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3573466E-02 (-0.4578950E-04) number of electron 64.0000040 magnetization augmentation part 0.4934190 magnetization Broyden mixing: rms(total) = 0.27027E-02 rms(broyden)= 0.27018E-02 rms(prec ) = 0.41948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9594 6.5675 3.0981 2.2363 2.2363 1.2119 1.2119 1.0469 1.0469 1.0039 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.01234540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19452553 PAW double counting = 6591.01245570 -6493.06345296 entropy T*S EENTRO = 0.01796200 eigenvalues EBANDS = -668.41487738 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53724497 eV energy without entropy = -134.55520697 energy(sigma->0) = -134.54323230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2628796E-02 (-0.3459093E-04) number of electron 64.0000040 magnetization augmentation part 0.4931533 magnetization Broyden mixing: rms(total) = 0.14109E-02 rms(broyden)= 0.14099E-02 rms(prec ) = 0.23614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0028 7.2226 3.4915 2.4295 2.3080 1.1947 1.1947 0.9607 1.0246 1.0773 1.0773 1.0262 1.0262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.09897043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18587418 PAW double counting = 6593.04603213 -6495.09739265 entropy T*S EENTRO = 0.01789638 eigenvalues EBANDS = -668.32180092 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.53987377 eV energy without entropy = -134.55777015 energy(sigma->0) = -134.54583923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1298632E-02 (-0.9272642E-05) number of electron 64.0000040 magnetization augmentation part 0.4930648 magnetization Broyden mixing: rms(total) = 0.14123E-02 rms(broyden)= 0.14119E-02 rms(prec ) = 0.19234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9893 7.6175 3.6200 2.3492 2.3492 1.0476 1.0476 1.3963 1.2142 1.2142 1.0102 1.0102 1.0706 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.18223977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18664487 PAW double counting = 6593.16116307 -6495.21296068 entropy T*S EENTRO = 0.01791610 eigenvalues EBANDS = -668.24018352 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54117240 eV energy without entropy = -134.55908850 energy(sigma->0) = -134.54714443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) :-0.6012263E-03 (-0.2349181E-05) number of electron 64.0000040 magnetization augmentation part 0.4930739 magnetization Broyden mixing: rms(total) = 0.60357E-03 rms(broyden)= 0.60343E-03 rms(prec ) = 0.10023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1337 8.3451 4.5428 2.8297 2.4491 2.1310 1.0457 1.0457 1.1743 1.1743 1.0772 1.0772 1.1172 0.9311 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.19143899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18598780 PAW double counting = 6590.90383192 -6492.95537631 entropy T*S EENTRO = 0.01796057 eigenvalues EBANDS = -668.23122615 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54177362 eV energy without entropy = -134.55973419 energy(sigma->0) = -134.54776048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4959972E-03 (-0.5889560E-05) number of electron 64.0000040 magnetization augmentation part 0.4931916 magnetization Broyden mixing: rms(total) = 0.70953E-03 rms(broyden)= 0.70916E-03 rms(prec ) = 0.85308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0851 8.3613 4.7115 2.7310 2.5798 1.9057 1.3234 1.3234 1.0744 1.0744 1.1389 1.1389 1.0942 0.9410 0.9392 0.9392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.17786913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18484636 PAW double counting = 6589.32903562 -6491.38017699 entropy T*S EENTRO = 0.01800463 eigenvalues EBANDS = -668.24459765 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54226962 eV energy without entropy = -134.56027425 energy(sigma->0) = -134.54827116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.8263292E-04 (-0.1169748E-05) number of electron 64.0000040 magnetization augmentation part 0.4931398 magnetization Broyden mixing: rms(total) = 0.25487E-03 rms(broyden)= 0.25423E-03 rms(prec ) = 0.34876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1398 8.6128 5.4859 3.0286 2.5490 2.0862 1.7321 1.0683 1.0683 1.2938 1.2148 1.2148 0.9260 0.9591 0.9591 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.18849657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18501292 PAW double counting = 6590.18979213 -6492.24097550 entropy T*S EENTRO = 0.01795779 eigenvalues EBANDS = -668.23413057 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54235225 eV energy without entropy = -134.56031005 energy(sigma->0) = -134.54833819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.5656478E-04 (-0.6206494E-06) number of electron 64.0000040 magnetization augmentation part 0.4931348 magnetization Broyden mixing: rms(total) = 0.30779E-03 rms(broyden)= 0.30769E-03 rms(prec ) = 0.36374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1258 8.7602 5.7962 2.9815 2.4088 2.3242 2.3242 1.0599 1.0599 1.1902 1.1902 1.0246 1.0246 1.1052 0.9367 0.9367 1.0078 1.0078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.19017096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18510906 PAW double counting = 6590.32429699 -6492.37541703 entropy T*S EENTRO = 0.01794350 eigenvalues EBANDS = -668.23265792 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54240882 eV energy without entropy = -134.56035232 energy(sigma->0) = -134.54838998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.1523739E-04 (-0.1497528E-06) number of electron 64.0000040 magnetization augmentation part 0.4931373 magnetization Broyden mixing: rms(total) = 0.22796E-03 rms(broyden)= 0.22789E-03 rms(prec ) = 0.26725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1344 8.9586 6.1592 3.4469 2.5596 2.2492 2.2492 1.2145 1.2145 1.0370 1.0370 1.1468 1.1468 1.1000 1.1000 1.0772 0.9480 0.9480 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.18888664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18505003 PAW double counting = 6590.56248417 -6492.61368662 entropy T*S EENTRO = 0.01794252 eigenvalues EBANDS = -668.23381505 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54242406 eV energy without entropy = -134.56036657 energy(sigma->0) = -134.54840489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.1071362E-04 (-0.1610516E-06) number of electron 64.0000040 magnetization augmentation part 0.4931253 magnetization Broyden mixing: rms(total) = 0.12111E-03 rms(broyden)= 0.12101E-03 rms(prec ) = 0.14258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0774 9.0279 6.1457 3.5491 2.5902 2.2457 1.7009 1.7009 1.1299 1.1299 1.0569 1.0569 1.1603 1.1603 1.1641 0.9507 0.9507 0.9254 0.9254 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.19129528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18511939 PAW double counting = 6590.44747249 -6492.49870716 entropy T*S EENTRO = 0.01795480 eigenvalues EBANDS = -668.23146655 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54243477 eV energy without entropy = -134.56038957 energy(sigma->0) = -134.54841970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.2410417E-05 (-0.8803093E-07) number of electron 64.0000040 magnetization augmentation part 0.4931253 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1711.08249611 -Hartree energ DENC = -3451.18933939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18500393 PAW double counting = 6590.31658500 -6492.36779201 entropy T*S EENTRO = 0.01796513 eigenvalues EBANDS = -668.23334738 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.54243718 eV energy without entropy = -134.56040231 energy(sigma->0) = -134.54842556 -------------------------------------------------------------------------------------------------------- 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 -72.3619 2 -71.9350 3 -72.1581 4 -93.2690 5 -92.9297 6 -93.0197 7 -92.7422 8 -92.6820 9 -92.6133 10 -80.1608 11 -40.1271 12 -40.0512 13 -40.1640 14 -40.0227 15 -40.0262 16 -40.1367 17 -40.2760 18 -40.1568 19 -44.5016 20 -39.6838 21 -39.6761 22 -39.9426 23 -39.8376 24 -39.8135 25 -39.7140 26 -39.7932 27 -39.7732 28 -42.8827 29 -42.7782 E-fermi : -5.0733 XC(G=0): -1.8718 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0.5000 0.0000 band No. band energies occupation 1 -24.5430 2.00000 2 -20.3397 2.00000 3 -20.1182 2.00000 4 -19.5909 2.00000 5 -13.5401 2.00000 6 -12.9953 2.00000 7 -12.7544 2.00000 8 -12.6855 2.00000 9 -12.1702 2.00000 10 -11.3737 2.00000 11 -11.2005 2.00000 12 -10.7385 2.00000 13 -9.3701 2.00000 14 -9.2832 2.00000 15 -9.0679 2.00000 16 -8.8889 2.00000 17 -8.7136 2.00000 18 -8.4155 2.00000 19 -8.1846 2.00000 20 -8.0187 2.00000 21 -7.8070 2.00000 22 -7.6348 2.00000 23 -7.4126 2.00000 24 -7.3122 2.00000 25 -7.2592 2.00000 26 -7.2207 2.00000 27 -7.1516 2.00000 28 -6.9804 2.00000 29 -6.8641 2.00000 30 -5.8002 2.00000 31 -5.4472 2.02379 32 -5.2318 1.97627 33 -0.5905 -0.00000 34 -0.2241 -0.00000 35 -0.0497 -0.00000 36 0.0974 -0.00000 37 0.1319 -0.00000 38 0.4501 0.00000 39 0.4890 0.00000 40 0.6829 0.00000 41 0.7573 0.00000 42 0.7974 0.00000 43 0.8935 0.00000 44 0.9102 0.00000 45 0.9748 0.00000 46 1.0234 0.00000 47 1.1223 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.5430 2.00000 2 -20.3397 2.00000 3 -20.1182 2.00000 4 -19.5909 2.00000 5 -13.5400 2.00000 6 -12.9953 2.00000 7 -12.7544 2.00000 8 -12.6855 2.00000 9 -12.1702 2.00000 10 -11.3738 2.00000 11 -11.2005 2.00000 12 -10.7385 2.00000 13 -9.3701 2.00000 14 -9.2833 2.00000 15 -9.0679 2.00000 16 -8.8888 2.00000 17 -8.7136 2.00000 18 -8.4155 2.00000 19 -8.1846 2.00000 20 -8.0187 2.00000 21 -7.8068 2.00000 22 -7.6348 2.00000 23 -7.4127 2.00000 24 -7.3122 2.00000 25 -7.2592 2.00000 26 -7.2209 2.00000 27 -7.1517 2.00000 28 -6.9806 2.00000 29 -6.8640 2.00000 30 -5.7999 2.00000 31 -5.4470 2.02387 32 -5.2317 1.97608 33 -0.5921 -0.00000 34 -0.2923 -0.00000 35 -0.0035 -0.00000 36 0.1013 -0.00000 37 0.1949 -0.00000 38 0.3741 0.00000 39 0.5409 0.00000 40 0.5896 0.00000 41 0.7203 0.00000 42 0.7259 0.00000 43 0.8692 0.00000 44 0.9943 0.00000 45 1.0252 0.00000 46 1.1450 0.00000 47 1.1684 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.5429 2.00000 2 -20.3397 2.00000 3 -20.1182 2.00000 4 -19.5908 2.00000 5 -13.5400 2.00000 6 -12.9952 2.00000 7 -12.7543 2.00000 8 -12.6855 2.00000 9 -12.1702 2.00000 10 -11.3736 2.00000 11 -11.2004 2.00000 12 -10.7383 2.00000 13 -9.3700 2.00000 14 -9.2831 2.00000 15 -9.0678 2.00000 16 -8.8887 2.00000 17 -8.7135 2.00000 18 -8.4154 2.00000 19 -8.1845 2.00000 20 -8.0186 2.00000 21 -7.8070 2.00000 22 -7.6348 2.00000 23 -7.4126 2.00000 24 -7.3120 2.00000 25 -7.2592 2.00000 26 -7.2208 2.00000 27 -7.1517 2.00000 28 -6.9805 2.00000 29 -6.8640 2.00000 30 -5.7999 2.00000 31 -5.4469 2.02391 32 -5.2316 1.97566 33 -0.5970 -0.00000 34 -0.2231 -0.00000 35 -0.0043 -0.00000 36 0.1365 -0.00000 37 0.2111 -0.00000 38 0.4211 0.00000 39 0.4985 0.00000 40 0.6074 0.00000 41 0.7041 0.00000 42 0.8244 0.00000 43 0.8626 0.00000 44 0.9409 0.00000 45 1.0133 0.00000 46 1.0189 0.00000 47 1.0715 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.791 16.558 0.000 -0.000 -0.000 0.001 0.000 -0.000 16.558 19.881 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.142 -0.002 -0.001 -9.862 -0.003 -0.001 -0.000 -0.000 -0.002 -7.093 -0.008 -0.003 -9.786 -0.013 -0.000 -0.000 -0.001 -0.008 -7.142 -0.001 -0.013 -9.862 0.001 0.001 -9.862 -0.003 -0.001 -12.962 -0.005 -0.002 0.000 0.000 -0.003 -9.786 -0.013 -0.005 -12.843 -0.020 -0.000 -0.000 -0.001 -0.013 -9.862 -0.002 -0.020 -12.961 total augmentation occupancy for first ion, spin component: 1 7.510 -3.435 -0.026 -0.005 0.013 0.006 -0.000 -0.005 -3.435 1.648 0.032 0.008 -0.008 -0.005 0.000 0.003 -0.026 0.032 2.359 0.013 0.021 -0.432 -0.008 -0.006 -0.005 0.008 0.013 2.058 0.054 -0.008 -0.243 -0.033 0.013 -0.008 0.021 0.054 2.352 -0.006 -0.033 -0.431 0.006 -0.005 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.000 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.009 -0.005 0.003 -0.006 -0.033 -0.431 0.002 0.009 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2163.92541 -221.16477 -231.68004 204.12991 -66.84678 12.78801 Hartree 2506.67018 487.95804 456.56446 111.29900 -51.18935 5.70259 E(xc) -230.19016 -230.86420 -230.79141 0.20579 -0.02003 0.12160 Local -5310.63000 -920.89365 -878.38922 -311.94897 118.49512 -13.49690 n-local 108.59610 106.62965 104.45342 1.26207 0.58739 0.23504 augment -20.31710 -20.07662 -20.90793 0.08032 0.22469 -0.26496 Kinetic 773.06301 789.68470 792.19700 -5.00900 -1.30383 -5.18394 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.4132618 -3.2575457 -3.0844259 0.0191108 -0.0527936 -0.0985723 in kB -2.5317827 -2.4162805 -2.2878691 0.0141754 -0.0391596 -0.0731159 external PRESSURE = -2.4119775 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.439E+02 0.219E+02 -.179E+02 -.439E+02 -.205E+02 0.183E+02 0.182E-01 -.141E+01 -.417E+00 -.603E-04 0.528E-04 -.246E-04 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0.800E+01 0.444E+02 -.137E+02 -.876E+01 -.473E+02 0.134E+02 0.757E+00 0.295E+01 0.372E+00 -.102E-04 0.168E-04 0.295E-04 0.303E+02 0.717E+02 0.391E+02 -.331E+02 -.780E+02 -.418E+02 0.269E+01 0.619E+01 0.274E+01 0.106E-04 0.132E-04 -.791E-05 0.476E+02 -.467E+02 0.306E+01 -.529E+02 0.519E+02 -.215E+01 0.517E+01 -.514E+01 -.889E+00 0.197E-04 0.333E-05 -.111E-04 ----------------------------------------------------------------------------------------------- 0.307E+02 -.419E+01 0.147E+02 -.426E-13 0.426E-13 -.320E-13 -.307E+02 0.419E+01 -.147E+02 0.597E-03 0.298E-03 -.130E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.93511 5.75472 6.27041 0.049247 0.071423 -0.003775 11.55089 5.69066 6.57749 0.015211 0.013846 0.087488 9.26823 5.18065 4.98252 0.232473 -0.040511 -0.001641 4.97051 7.13579 6.50720 -0.108727 -0.044268 0.168602 2.20999 5.88255 5.98034 -0.005421 0.008978 -0.027050 4.61004 4.13578 6.32834 0.024170 -0.035403 0.015288 10.96277 5.48452 4.94514 -0.142998 -0.077786 -0.030586 13.09902 6.42482 6.90795 -0.033979 0.015046 -0.057241 10.58439 5.08267 7.90681 -0.003786 0.023834 -0.040730 6.06178 7.36791 5.27864 0.123695 -0.010937 -0.084127 4.08766 8.32864 6.67411 0.019653 -0.031149 -0.003265 5.85373 6.90458 7.68533 -0.026810 0.003818 -0.043559 1.84445 7.32883 5.94729 0.005137 -0.003057 -0.004548 1.44303 5.19588 7.05987 0.008695 -0.007183 0.003020 1.84249 5.25100 4.67540 0.001049 0.003252 0.008183 5.54456 3.88669 5.18884 -0.000199 -0.003088 0.001369 3.47181 3.17271 6.23440 0.005890 -0.000285 0.008239 5.35469 3.92083 7.60526 -0.004146 0.000378 -0.013439 5.71507 7.62783 4.41066 0.003153 0.006295 -0.042387 11.33289 6.71555 4.18659 0.010017 0.032315 -0.018133 11.57445 4.28647 4.28991 -0.019445 0.016998 0.003843 13.77093 6.69710 5.59657 -0.010276 -0.006853 0.029443 13.97271 5.51927 7.70908 -0.011120 -0.023346 0.023984 12.96767 7.71455 7.65187 -0.006905 0.014384 0.007898 9.33488 5.87026 8.12441 -0.001659 0.000443 -0.003498 11.43352 5.21415 9.13242 0.010404 0.001879 0.009041 10.22111 3.64643 7.72530 0.001915 -0.015287 0.001579 8.89253 4.32218 4.59503 -0.039324 -0.018329 -0.015119 8.55559 5.89258 5.09987 -0.095913 0.104595 0.021123 ----------------------------------------------------------------------------------- total drift: 0.014513 0.003475 0.008641 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5424371803 eV energy without entropy= -134.5604023060 energy(sigma->0) = -134.54842556 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.198 0.006 3.174 3 0.956 2.251 0.013 3.220 4 0.680 0.970 0.263 1.914 5 0.693 0.988 0.167 1.849 6 0.692 0.993 0.165 1.850 7 0.678 0.981 0.240 1.899 8 0.691 0.992 0.169 1.852 9 0.691 0.987 0.168 1.845 10 1.246 2.943 0.011 4.199 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.155 0.006 0.000 0.161 20 0.152 0.001 0.000 0.152 21 0.151 0.001 0.000 0.152 22 0.150 0.001 0.000 0.150 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. 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): 148.715 User time (sec): 147.551 System time (sec): 1.164 Elapsed time (sec): 148.925 Maximum memory used (kb): 1208660. Average memory used (kb): N/A Minor page faults: 162602 Major page faults: 0 Voluntary context switches: 2101