vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 21:38:31 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 0.298 0.453 0.519- 4 1.73 5 1.76 6 1.76 2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.75 3 0.586 0.456 0.418- 28 1.01 29 1.03 7 1.70 4 0.366 0.568 0.540- 12 1.48 11 1.49 10 1.67 1 1.73 5 0.183 0.464 0.495- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.343 0.318 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.697 0.481 0.415- 21 1.49 20 1.50 3 1.70 2 1.75 8 0.840 0.560 0.578- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.672 0.448 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.439 0.589 0.437- 19 0.96 4 1.67 11 0.308 0.668 0.553- 4 1.49 12 0.426 0.549 0.637- 4 1.48 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.407 0.585- 5 1.49 15 0.159 0.411 0.386- 5 1.49 16 0.405 0.298 0.429- 6 1.49 17 0.267 0.238 0.516- 6 1.49 18 0.393 0.300 0.631- 6 1.49 19 0.417 0.609 0.364- 10 0.96 20 0.722 0.584 0.352- 7 1.50 21 0.739 0.382 0.360- 7 1.49 22 0.885 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.50 24 0.831 0.668 0.641- 8 1.50 25 0.589 0.514 0.680- 9 1.49 26 0.729 0.459 0.764- 9 1.50 27 0.648 0.328 0.647- 9 1.49 28 0.560 0.385 0.386- 3 1.01 29 0.537 0.516 0.428- 3 1.03 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) 0.298091470 0.453348730 0.519157980 0.736932280 0.498864730 0.551326440 0.585781120 0.455744390 0.418139700 0.366376450 0.568023770 0.540244070 0.182782090 0.463823290 0.495140300 0.343051710 0.317985720 0.524293550 0.697265400 0.481167610 0.414887490 0.840006990 0.560046650 0.578402420 0.672445620 0.448305330 0.661629500 0.438875150 0.588630840 0.436521580 0.308241690 0.667718700 0.552759400 0.425939290 0.549023860 0.637181190 0.158616610 0.584350450 0.492458680 0.131708160 0.406542920 0.585288050 0.158518260 0.411172820 0.386434140 0.405244100 0.297538020 0.429195110 0.267040490 0.237992920 0.516276800 0.392630700 0.300353170 0.630613010 0.416609180 0.609408190 0.364042960 0.722284080 0.584372380 0.351835980 0.738604300 0.381836870 0.360424650 0.884777140 0.582767550 0.469351510 0.898481590 0.484520190 0.645447230 0.831269760 0.667547560 0.640682480 0.589055880 0.513824930 0.680106220 0.728981860 0.459164420 0.764071300 0.648086920 0.328463650 0.646750560 0.559795370 0.384687390 0.385846400 0.536940280 0.515741270 0.427911890 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) 0.29809147 0.45334873 0.51915798 0.73693228 0.49886473 0.55132644 0.58578112 0.45574439 0.41813970 0.36637645 0.56802377 0.54024407 0.18278209 0.46382329 0.49514030 0.34305171 0.31798572 0.52429355 0.69726540 0.48116761 0.41488749 0.84000699 0.56004665 0.57840242 0.67244562 0.44830533 0.66162950 0.43887515 0.58863084 0.43652158 0.30824169 0.66771870 0.55275940 0.42593929 0.54902386 0.63718119 0.15861661 0.58435045 0.49245868 0.13170816 0.40654292 0.58528805 0.15851826 0.41117282 0.38643414 0.40524410 0.29753802 0.42919511 0.26704049 0.23799292 0.51627680 0.39263070 0.30035317 0.63061301 0.41660918 0.60940819 0.36404296 0.72228408 0.58437238 0.35183598 0.73860430 0.38183687 0.36042465 0.88477714 0.58276755 0.46935151 0.89848159 0.48452019 0.64544723 0.83126976 0.66754756 0.64068248 0.58905588 0.51382493 0.68010622 0.72898186 0.45916442 0.76407130 0.64808692 0.32846365 0.64675056 0.55979537 0.38468739 0.38584640 0.53694028 0.51574127 0.42791189 position of ions in cartesian coordinates (Angst): 4.47137205 5.44018476 6.22989576 11.05398420 5.98637676 6.61591728 8.78671680 5.46893268 5.01767640 5.49564675 6.81628524 6.48292884 2.74173135 5.56587948 5.94168360 5.14577565 3.81582864 6.29152260 10.45898100 5.77401132 4.97864988 12.60010485 6.72055980 6.94082904 10.08668430 5.37966396 7.93955400 6.58312725 7.06357008 5.23825896 4.62362535 8.01262440 6.63311280 6.38908935 6.58828632 7.64617428 2.37924915 7.01220540 5.90950416 1.97562240 4.87851504 7.02345660 2.37777390 4.93407384 4.63720968 6.07866150 3.57045624 5.15034132 4.00560735 2.85591504 6.19532160 5.88946050 3.60423804 7.56735612 6.24913770 7.31289828 4.36851552 10.83426120 7.01246856 4.22203176 11.07906450 4.58204244 4.32509580 13.27165710 6.99321060 5.63221812 13.47722385 5.81424228 7.74536676 12.46904640 8.01057072 7.68818976 8.83583820 6.16589916 8.16127464 10.93472790 5.50997304 9.16885560 9.72130380 3.94156380 7.76100672 8.39693055 4.61624868 4.63015680 8.05410420 6.18889524 5.13494268 -------------------------------------------------------------------------------------------------------- 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 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. 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 4332 (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) : 0.4074723E+03 (-0.1590261E+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 = 1946.52350338 -Hartree energ DENC = -3458.31095254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86546929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03697519 eigenvalues EBANDS = -341.23410842 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.47231807 eV energy without entropy = 407.50929326 energy(sigma->0) = 407.48464313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4191044E+03 (-0.3993523E+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 = 1946.52350338 -Hartree energ DENC = -3458.31095254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86546929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01484362 eigenvalues EBANDS = -760.39033659 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.63209130 eV energy without entropy = -11.64693492 energy(sigma->0) = -11.63703917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1288297E+03 (-0.1281273E+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 = 1946.52350338 -Hartree energ DENC = -3458.31095254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86546929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01223243 eigenvalues EBANDS = -889.21737867 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.46174457 eV energy without entropy = -140.47397699 energy(sigma->0) = -140.46582204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8443565E+01 (-0.8424360E+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 = 1946.52350338 -Hartree energ DENC = -3458.31095254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86546929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01746386 eigenvalues EBANDS = -897.66617477 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.90530924 eV energy without entropy = -148.92277309 energy(sigma->0) = -148.91113052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2263440E+00 (-0.2262265E+00) number of electron 63.9999964 magnetization augmentation part 1.0290785 magnetization Broyden mixing: rms(total) = 0.24774E+01 rms(broyden)= 0.24762E+01 rms(prec ) = 0.27905E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3458.31095254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86546929 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01770843 eigenvalues EBANDS = -897.89276330 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.13165320 eV energy without entropy = -149.14936163 energy(sigma->0) = -149.13755601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) : 0.1234490E+02 (-0.3643167E+01) number of electron 63.9999971 magnetization augmentation part 0.5925677 magnetization Broyden mixing: rms(total) = 0.13086E+01 rms(broyden)= 0.13083E+01 rms(prec ) = 0.14017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 1.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3571.12290926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.62994492 PAW double counting = 3170.31211941 -3071.61301799 entropy T*S EENTRO = 0.01988032 eigenvalues EBANDS = -779.18226831 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.78675609 eV energy without entropy = -136.80663641 energy(sigma->0) = -136.79338286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1487532E+01 (-0.4778244E+00) number of electron 63.9999971 magnetization augmentation part 0.4664441 magnetization Broyden mixing: rms(total) = 0.59732E+00 rms(broyden)= 0.59710E+00 rms(prec ) = 0.66007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 1.2859 1.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3616.35112234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.43676499 PAW double counting = 5340.72888472 -5242.53369716 entropy T*S EENTRO = 0.01843777 eigenvalues EBANDS = -735.76798722 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.29922443 eV energy without entropy = -135.31766220 energy(sigma->0) = -135.30537036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6308551E+00 (-0.9085964E-01) number of electron 63.9999971 magnetization augmentation part 0.4956218 magnetization Broyden mixing: rms(total) = 0.20585E+00 rms(broyden)= 0.20583E+00 rms(prec ) = 0.24808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 2.2188 1.1250 1.1250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3636.91189805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.25851484 PAW double counting = 6225.72162089 -6127.72447014 entropy T*S EENTRO = 0.01842717 eigenvalues EBANDS = -716.20005888 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.66836935 eV energy without entropy = -134.68679652 energy(sigma->0) = -134.67451174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1636147E+00 (-0.2752786E-01) number of electron 63.9999971 magnetization augmentation part 0.5025890 magnetization Broyden mixing: rms(total) = 0.57310E-01 rms(broyden)= 0.57262E-01 rms(prec ) = 0.95130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 2.2176 1.0476 1.1964 1.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3658.76438716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75104804 PAW double counting = 6671.65626905 -6573.79231448 entropy T*S EENTRO = 0.01834611 eigenvalues EBANDS = -695.54321105 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50475467 eV energy without entropy = -134.52310078 energy(sigma->0) = -134.51087004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.2388302E-01 (-0.6106450E-02) number of electron 63.9999971 magnetization augmentation part 0.4953128 magnetization Broyden mixing: rms(total) = 0.39933E-01 rms(broyden)= 0.39915E-01 rms(prec ) = 0.67275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5615 2.2376 2.2376 0.9596 1.1863 1.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3667.55028738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.08892580 PAW double counting = 6677.07307006 -6579.20315605 entropy T*S EENTRO = 0.01859607 eigenvalues EBANDS = -687.07751497 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48087165 eV energy without entropy = -134.49946772 energy(sigma->0) = -134.48707034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9912196E-02 (-0.1137997E-02) number of electron 63.9999971 magnetization augmentation part 0.4958890 magnetization Broyden mixing: rms(total) = 0.16090E-01 rms(broyden)= 0.16086E-01 rms(prec ) = 0.39451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.4851 2.4851 0.9921 0.9921 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3673.28784823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21262624 PAW double counting = 6627.20388778 -6529.29363705 entropy T*S EENTRO = 0.01852883 eigenvalues EBANDS = -681.49401183 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47095945 eV energy without entropy = -134.48948828 energy(sigma->0) = -134.47713573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3685099E-02 (-0.6326434E-03) number of electron 63.9999971 magnetization augmentation part 0.4961927 magnetization Broyden mixing: rms(total) = 0.13795E-01 rms(broyden)= 0.13793E-01 rms(prec ) = 0.28550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6053 2.9297 2.6051 0.9501 1.1895 1.1895 1.1865 1.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3678.28584344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.37313768 PAW double counting = 6630.50418661 -6532.58487018 entropy T*S EENTRO = 0.01856812 eigenvalues EBANDS = -676.66194796 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.46727436 eV energy without entropy = -134.48584248 energy(sigma->0) = -134.47346373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.4643479E-02 (-0.6745282E-03) number of electron 63.9999971 magnetization augmentation part 0.4952662 magnetization Broyden mixing: rms(total) = 0.11001E-01 rms(broyden)= 0.10995E-01 rms(prec ) = 0.17964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7138 3.9031 2.3674 2.2786 1.1624 1.1624 0.9639 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3682.59952091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.43218722 PAW double counting = 6603.79351735 -6505.85881544 entropy T*S EENTRO = 0.01859897 eigenvalues EBANDS = -672.42737984 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47191783 eV energy without entropy = -134.49051680 energy(sigma->0) = -134.47811749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5326322E-02 (-0.2850224E-03) number of electron 63.9999971 magnetization augmentation part 0.4957469 magnetization Broyden mixing: rms(total) = 0.90664E-02 rms(broyden)= 0.90621E-02 rms(prec ) = 0.12731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6618 4.1981 2.3617 2.3617 1.1951 1.1951 0.9593 0.8634 0.9108 0.9108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3684.88069213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47380835 PAW double counting = 6606.57401082 -6508.63874209 entropy T*S EENTRO = 0.01859236 eigenvalues EBANDS = -670.19371629 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47724416 eV energy without entropy = -134.49583652 energy(sigma->0) = -134.48344161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4232751E-02 (-0.1676909E-03) number of electron 63.9999971 magnetization augmentation part 0.4964666 magnetization Broyden mixing: rms(total) = 0.44913E-02 rms(broyden)= 0.44861E-02 rms(prec ) = 0.75430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 5.0176 2.3617 2.3617 1.2061 1.2061 1.1561 1.0097 1.0097 1.0554 1.0554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.31013608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.46661661 PAW double counting = 6606.89582116 -6508.96341116 entropy T*S EENTRO = 0.01859186 eigenvalues EBANDS = -669.75845412 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48147691 eV energy without entropy = -134.50006877 energy(sigma->0) = -134.48767419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4489727E-02 (-0.6185760E-04) number of electron 63.9999971 magnetization augmentation part 0.4962880 magnetization Broyden mixing: rms(total) = 0.44302E-02 rms(broyden)= 0.44281E-02 rms(prec ) = 0.62463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7735 5.6075 2.7337 2.3382 1.2343 1.2343 1.3396 1.1872 0.9188 0.9188 0.9980 0.9980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.63687176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45591628 PAW double counting = 6611.09731406 -6513.16582833 entropy T*S EENTRO = 0.01857215 eigenvalues EBANDS = -669.42456386 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48596663 eV energy without entropy = -134.50453879 energy(sigma->0) = -134.49215735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2288022E-02 (-0.1218899E-04) number of electron 63.9999971 magnetization augmentation part 0.4964150 magnetization Broyden mixing: rms(total) = 0.38677E-02 rms(broyden)= 0.38675E-02 rms(prec ) = 0.52245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8917 6.6618 3.0073 2.1649 2.1649 1.0786 1.0786 1.2170 1.2170 0.9378 1.0335 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.76786075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44745806 PAW double counting = 6610.78156488 -6512.84993119 entropy T*S EENTRO = 0.01858603 eigenvalues EBANDS = -669.28756650 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48825466 eV energy without entropy = -134.50684069 energy(sigma->0) = -134.49445000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2643987E-02 (-0.4400676E-04) number of electron 63.9999971 magnetization augmentation part 0.4964108 magnetization Broyden mixing: rms(total) = 0.16143E-02 rms(broyden)= 0.16123E-02 rms(prec ) = 0.24346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9077 7.0238 3.5737 2.3527 2.3527 1.1543 1.1543 1.1960 1.1960 0.9862 0.9862 1.0166 0.9245 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.87548193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44189823 PAW double counting = 6611.38788004 -6513.45552443 entropy T*S EENTRO = 0.01860306 eigenvalues EBANDS = -669.17776843 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49089864 eV energy without entropy = -134.50950170 energy(sigma->0) = -134.49709966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8880934E-03 (-0.1277768E-04) number of electron 63.9999971 magnetization augmentation part 0.4961931 magnetization Broyden mixing: rms(total) = 0.13852E-02 rms(broyden)= 0.13837E-02 rms(prec ) = 0.18365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8671 7.4295 3.5957 2.3562 2.3562 1.1295 1.1295 1.1210 1.1210 0.9767 0.9767 1.0553 1.0256 1.0256 0.8403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.92413165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44161993 PAW double counting = 6613.19243713 -6515.26125500 entropy T*S EENTRO = 0.01858620 eigenvalues EBANDS = -669.12853816 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49178674 eV energy without entropy = -134.51037294 energy(sigma->0) = -134.49798214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3472583E-03 (-0.3095161E-05) number of electron 63.9999971 magnetization augmentation part 0.4959602 magnetization Broyden mixing: rms(total) = 0.13768E-02 rms(broyden)= 0.13764E-02 rms(prec ) = 0.17522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9192 7.6924 3.9487 2.4108 2.4108 1.9999 1.1033 1.1033 1.2007 1.2007 0.9321 0.9321 1.1199 0.9001 0.9162 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.97229295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44341114 PAW double counting = 6613.05678406 -6515.12573099 entropy T*S EENTRO = 0.01858852 eigenvalues EBANDS = -669.08238859 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49213399 eV energy without entropy = -134.51072252 energy(sigma->0) = -134.49833017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5644840E-03 (-0.4271938E-05) number of electron 63.9999971 magnetization augmentation part 0.4959813 magnetization Broyden mixing: rms(total) = 0.68737E-03 rms(broyden)= 0.68695E-03 rms(prec ) = 0.88304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 8.3467 4.8784 2.8123 2.4690 2.1698 1.0933 1.0933 0.9586 0.9586 1.1518 1.1518 1.2461 0.9860 0.9860 0.9262 0.7746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.97933496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44319866 PAW double counting = 6611.20695453 -6513.27539556 entropy T*S EENTRO = 0.01859473 eigenvalues EBANDS = -669.07621069 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49269848 eV energy without entropy = -134.51129320 energy(sigma->0) = -134.49889672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.1339580E-03 (-0.1768876E-05) number of electron 63.9999971 magnetization augmentation part 0.4961450 magnetization Broyden mixing: rms(total) = 0.42426E-03 rms(broyden)= 0.42381E-03 rms(prec ) = 0.52092E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9830 8.3817 5.2139 2.9020 2.4129 1.9412 1.0507 1.0507 0.9840 0.9840 1.3435 1.3435 1.1614 1.1614 0.9427 0.9427 1.0025 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.95959832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44207185 PAW double counting = 6610.90700641 -6512.97531104 entropy T*S EENTRO = 0.01858947 eigenvalues EBANDS = -669.09508563 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49283244 eV energy without entropy = -134.51142191 energy(sigma->0) = -134.49902893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 329 total energy-change (2. order) :-0.6409447E-04 (-0.5477214E-06) number of electron 63.9999971 magnetization augmentation part 0.4961603 magnetization Broyden mixing: rms(total) = 0.23343E-03 rms(broyden)= 0.23328E-03 rms(prec ) = 0.29396E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0489 8.7472 5.6605 3.2838 2.4377 2.0892 2.0892 1.4710 1.0615 1.0615 0.9792 0.9792 1.1396 1.1396 1.0280 1.0280 0.9430 0.8713 0.8713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.96424525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44229815 PAW double counting = 6611.49636046 -6513.56481859 entropy T*S EENTRO = 0.01858652 eigenvalues EBANDS = -669.09057265 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49289653 eV energy without entropy = -134.51148305 energy(sigma->0) = -134.49909204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.4255922E-04 (-0.4002726E-06) number of electron 63.9999971 magnetization augmentation part 0.4961250 magnetization Broyden mixing: rms(total) = 0.24923E-03 rms(broyden)= 0.24911E-03 rms(prec ) = 0.28477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0463 8.9067 6.0244 3.5051 2.5523 2.2569 1.8382 1.0438 1.0438 1.3384 1.3384 1.1590 1.1590 0.9857 0.9857 1.1157 0.9402 0.9402 0.9274 0.8195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.96838826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44245570 PAW double counting = 6611.73982759 -6513.80828383 entropy T*S EENTRO = 0.01858611 eigenvalues EBANDS = -669.08663122 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49293909 eV energy without entropy = -134.51152520 energy(sigma->0) = -134.49913446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8864901E-05 (-0.9580999E-07) number of electron 63.9999971 magnetization augmentation part 0.4961250 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1946.52350338 -Hartree energ DENC = -3685.96846661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44233738 PAW double counting = 6611.63062710 -6513.69898647 entropy T*S EENTRO = 0.01858705 eigenvalues EBANDS = -669.08654122 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49294795 eV energy without entropy = -134.51153500 energy(sigma->0) = -134.49914364 -------------------------------------------------------------------------------------------------------- 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 -72.5233 2 -71.7575 3 -71.7426 4 -93.4777 5 -93.0677 6 -93.1513 7 -92.4909 8 -92.5439 9 -92.4908 10 -80.5697 11 -40.3312 12 -40.2564 13 -40.2816 14 -40.1417 15 -40.1519 16 -40.2771 17 -40.3968 18 -40.2711 19 -44.9266 20 -39.4640 21 -39.4493 22 -39.7972 23 -39.6955 24 -39.6707 25 -39.6163 26 -39.6618 27 -39.6529 28 -42.6121 29 -42.0295 E-fermi : -4.8781 XC(G=0): -1.8553 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2.00000 3 -20.0428 2.00000 4 -19.3666 2.00000 5 -13.8644 2.00000 6 -13.1229 2.00000 7 -12.5902 2.00000 8 -12.5472 2.00000 9 -12.3885 2.00000 10 -11.4156 2.00000 11 -11.0535 2.00000 12 -10.7594 2.00000 13 -9.5384 2.00000 14 -9.3065 2.00000 15 -9.1915 2.00000 16 -8.8144 2.00000 17 -8.7288 2.00000 18 -8.3786 2.00000 19 -8.2140 2.00000 20 -8.0232 2.00000 21 -7.8346 2.00000 22 -7.7052 2.00000 23 -7.5498 2.00000 24 -7.4463 2.00000 25 -7.2209 2.00000 26 -7.0844 2.00000 27 -7.0398 2.00000 28 -6.9682 2.00000 29 -6.8317 2.00000 30 -5.9617 2.00000 31 -5.2434 2.02686 32 -5.0353 1.97271 33 -0.6741 -0.00000 34 -0.3390 -0.00000 35 0.0469 -0.00000 36 0.1566 -0.00000 37 0.2694 -0.00000 38 0.4366 -0.00000 39 0.5108 0.00000 40 0.5857 0.00000 41 0.7199 0.00000 42 0.8267 0.00000 43 0.8635 0.00000 44 0.9351 0.00000 45 0.9783 0.00000 46 1.0236 0.00000 47 1.0861 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, 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0.010 -0.007 0.005 -0.007 -0.033 -0.430 0.002 0.010 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 2192.58883 -118.73696 -127.33032 193.89088 -70.70338 35.08537 Hartree 2515.36220 596.48429 574.12984 110.79753 -54.75795 27.72303 E(xc) -230.30018 -231.06117 -231.04567 0.07669 -0.01383 0.10344 Local -5347.79395 -1133.06735 -1099.48051 -300.55342 125.58993 -57.93978 n-local 109.10847 106.56140 104.32336 1.80281 0.60281 0.49548 augment -20.35528 -20.00826 -20.92850 0.02848 0.23619 -0.28717 Kinetic 774.37315 791.56696 791.92136 -6.66019 -0.91298 -5.31449 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.5474708 -2.7918013 -2.9411366 -0.6172115 0.0407893 -0.1341094 in kB -1.1478345 -2.0708152 -2.1815845 -0.4578159 0.0302554 -0.0994755 external PRESSURE = -1.8000780 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 ----------------------------------------------------------------------------------------------- 0.742E+02 0.270E+02 -.193E+02 -.744E+02 -.259E+02 0.194E+02 0.100E+00 -.117E+01 -.122E+00 -.278E-03 0.145E-03 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0.167E-03 0.323E+01 0.453E+02 -.155E+02 -.398E+01 -.483E+02 0.151E+02 0.751E+00 0.293E+01 0.370E+00 -.293E-04 -.939E-04 0.107E-03 0.233E+02 0.749E+02 0.431E+02 -.260E+02 -.811E+02 -.458E+02 0.280E+01 0.609E+01 0.272E+01 -.168E-03 -.280E-03 -.208E-03 0.228E+02 -.369E+02 0.747E+01 -.273E+02 0.413E+02 -.671E+01 0.487E+01 -.475E+01 -.806E+00 -.381E-03 0.278E-03 -.460E-04 ----------------------------------------------------------------------------------------------- 0.240E+02 -.234E+01 0.149E+02 -.568E-13 -.782E-13 -.152E-12 -.240E+02 0.233E+01 -.149E+02 -.548E-04 0.683E-03 -.127E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.47137 5.44018 6.22990 -0.038294 -0.054000 -0.003141 11.05398 5.98638 6.61592 0.002964 0.007055 -0.016944 8.78672 5.46893 5.01768 -0.237660 0.063969 0.037833 5.49565 6.81629 6.48293 -0.119270 0.036238 0.070771 2.74173 5.56588 5.94168 -0.001137 0.007681 -0.005177 5.14578 3.81583 6.29152 0.000435 0.005931 0.000589 10.45898 5.77401 4.97865 0.270688 -0.017191 -0.024482 12.60010 6.72056 6.94083 -0.002888 0.000489 -0.006621 10.08668 5.37966 7.93955 0.017704 -0.000767 -0.006485 6.58313 7.06357 5.23826 -0.260732 0.242074 0.278037 4.62363 8.01262 6.63311 -0.023132 0.019883 0.020012 6.38909 6.58829 7.64617 0.011225 0.003696 -0.005472 2.37925 7.01221 5.90950 0.003746 0.002522 -0.006525 1.97562 4.87852 7.02346 0.003436 0.003582 -0.005309 2.37777 4.93407 4.63721 0.004810 -0.004470 0.003128 6.07866 3.57046 5.15034 -0.012370 -0.007712 -0.003764 4.00561 2.85592 6.19532 0.001608 0.006179 0.007251 5.88946 3.60424 7.56736 0.000813 -0.001391 -0.000199 6.24914 7.31290 4.36852 -0.153264 0.113562 -0.290142 10.83426 7.01247 4.22203 -0.002250 -0.028171 0.024152 11.07906 4.58204 4.32510 0.072932 -0.005241 -0.018765 13.27166 6.99321 5.63222 -0.000878 0.004782 0.005780 13.47722 5.81424 7.74537 -0.000614 0.007379 -0.005679 12.46905 8.01057 7.68819 0.006470 -0.006876 0.001366 8.83584 6.16590 8.16127 0.016003 -0.010333 0.005988 10.93473 5.50997 9.16886 -0.011943 -0.003981 -0.003772 9.72130 3.94156 7.76101 -0.001184 0.006673 0.012499 8.39693 4.61625 4.63016 0.077799 -0.083208 -0.020325 8.05410 6.18890 5.13494 0.374983 -0.308354 -0.044607 ----------------------------------------------------------------------------------- total drift: 0.003534 -0.006535 -0.018272 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4929479549 eV energy without entropy= -134.5115350049 energy(sigma->0) = -134.49914364 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.968 2.195 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.960 2.254 0.012 3.226 4 0.682 0.972 0.260 1.914 5 0.693 0.987 0.166 1.846 6 0.693 0.991 0.163 1.848 7 0.679 0.987 0.245 1.911 8 0.690 0.992 0.170 1.852 9 0.690 0.986 0.170 1.846 10 1.245 2.958 0.010 4.213 11 0.152 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 0.156 0.006 0.000 0.162 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.153 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 0.151 0.004 0.000 0.156 -------------------------------------------------- tot 11.15 15.54 1.21 27.90 total amount of memory used by VASP MPI-rank0 411350. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3183. 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): 147.075 User time (sec): 145.912 System time (sec): 1.164 Elapsed time (sec): 147.252 Maximum memory used (kb): 1186576. Average memory used (kb): N/A Minor page faults: 157348 Major page faults: 0 Voluntary context switches: 2365