vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:32:44 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 0.254 0.486 0.523- 4 1.74 5 1.75 6 1.76 2 0.778 0.468 0.547- 8 1.74 7 1.75 9 1.75 3 0.626 0.425 0.414- 28 1.01 29 1.02 7 1.72 4 0.322 0.601 0.543- 12 1.49 11 1.49 10 1.66 1 1.74 5 0.139 0.497 0.499- 14 1.49 13 1.49 15 1.50 1 1.75 6 0.298 0.351 0.528- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.739 0.451 0.411- 20 1.49 21 1.50 3 1.72 2 1.75 8 0.881 0.529 0.575- 23 1.49 24 1.50 22 1.50 2 1.74 9 0.714 0.417 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.395 0.621 0.441- 19 0.97 4 1.66 11 0.264 0.701 0.557- 4 1.49 12 0.381 0.582 0.641- 4 1.49 13 0.114 0.617 0.496- 5 1.49 14 0.088 0.440 0.589- 5 1.49 15 0.114 0.444 0.390- 5 1.50 16 0.361 0.330 0.433- 6 1.49 17 0.223 0.271 0.520- 6 1.49 18 0.348 0.333 0.635- 6 1.49 19 0.372 0.642 0.368- 10 0.97 20 0.764 0.553 0.348- 7 1.49 21 0.780 0.351 0.357- 7 1.50 22 0.926 0.552 0.466- 8 1.50 23 0.939 0.454 0.642- 8 1.49 24 0.873 0.637 0.637- 8 1.50 25 0.631 0.483 0.676- 9 1.49 26 0.771 0.428 0.760- 9 1.50 27 0.690 0.298 0.643- 9 1.49 28 0.601 0.354 0.382- 3 1.01 29 0.579 0.485 0.424- 3 1.02 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.253551050 0.486324800 0.523201800 0.778276060 0.468127860 0.547429230 0.626390750 0.425442570 0.414447930 0.322408720 0.601229760 0.543228690 0.138534230 0.496951270 0.498993790 0.298435680 0.351282370 0.528157730 0.739057160 0.450745630 0.411275620 0.881364970 0.529183130 0.575014590 0.713966810 0.417382670 0.658149840 0.395291790 0.620533460 0.440541580 0.263591810 0.700592380 0.556999480 0.381263650 0.582029430 0.641214340 0.114062490 0.617441730 0.496370120 0.087649630 0.439579300 0.589034280 0.113870610 0.444267940 0.390353360 0.360688970 0.330477200 0.433180970 0.222517360 0.271065480 0.520424480 0.348040090 0.333398650 0.634569360 0.372110510 0.642280550 0.368257580 0.763901020 0.553475920 0.348093010 0.779886270 0.350982710 0.356729070 0.926419150 0.551739460 0.465816500 0.939377000 0.453628270 0.641970990 0.872837080 0.636823840 0.636878280 0.630658700 0.482980790 0.676255970 0.770646250 0.428332160 0.760315450 0.689828780 0.297603730 0.643051420 0.601048260 0.354023530 0.382119870 0.578759100 0.485041740 0.424345260 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) 0.25355105 0.48632480 0.52320180 0.77827606 0.46812786 0.54742923 0.62639075 0.42544257 0.41444793 0.32240872 0.60122976 0.54322869 0.13853423 0.49695127 0.49899379 0.29843568 0.35128237 0.52815773 0.73905716 0.45074563 0.41127562 0.88136497 0.52918313 0.57501459 0.71396681 0.41738267 0.65814984 0.39529179 0.62053346 0.44054158 0.26359181 0.70059238 0.55699948 0.38126365 0.58202943 0.64121434 0.11406249 0.61744173 0.49637012 0.08764963 0.43957930 0.58903428 0.11387061 0.44426794 0.39035336 0.36068897 0.33047720 0.43318097 0.22251736 0.27106548 0.52042448 0.34804009 0.33339865 0.63456936 0.37211051 0.64228055 0.36825758 0.76390102 0.55347592 0.34809301 0.77988627 0.35098271 0.35672907 0.92641915 0.55173946 0.46581650 0.93937700 0.45362827 0.64197099 0.87283708 0.63682384 0.63687828 0.63065870 0.48298079 0.67625597 0.77064625 0.42833216 0.76031545 0.68982878 0.29760373 0.64305142 0.60104826 0.35402353 0.38211987 0.57875910 0.48504174 0.42434526 position of ions in cartesian coordinates (Angst): 3.80326575 5.83589760 6.27842160 11.67414090 5.61753432 6.56915076 9.39586125 5.10531084 4.97337516 4.83613080 7.21475712 6.51874428 2.07801345 5.96341524 5.98792548 4.47653520 4.21538844 6.33789276 11.08585740 5.40894756 4.93530744 13.22047455 6.35019756 6.90017508 10.70950215 5.00859204 7.89779808 5.92937685 7.44640152 5.28649896 3.95387715 8.40710856 6.68399376 5.71895475 6.98435316 7.69457208 1.71093735 7.40930076 5.95644144 1.31474445 5.27495160 7.06841136 1.70805915 5.33121528 4.68424032 5.41033455 3.96572640 5.19817164 3.33776040 3.25278576 6.24509376 5.22060135 4.00078380 7.61483232 5.58165765 7.70736660 4.41909096 11.45851530 6.64171104 4.17711612 11.69829405 4.21179252 4.28074884 13.89628725 6.62087352 5.58979800 14.09065500 5.44353924 7.70365188 13.09255620 7.64188608 7.64253936 9.45988050 5.79576948 8.11507164 11.55969375 5.13998592 9.12378540 10.34743170 3.57124476 7.71661704 9.01572390 4.24828236 4.58543844 8.68138650 5.82050088 5.09214312 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2427 Maximum index for augmentation-charges 4329 (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) : 0.4131527E+03 (-0.1581943E+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 = 1687.32691963 -Hartree energ DENC = -3200.52437277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56708607 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00239741 eigenvalues EBANDS = -333.87986824 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 413.15274883 eV energy without entropy = 413.15514624 energy(sigma->0) = 413.15354797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.4231810E+03 (-0.4057752E+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 = 1687.32691963 -Hartree energ DENC = -3200.52437277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56708607 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01118385 eigenvalues EBANDS = -757.07449322 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.02829489 eV energy without entropy = -10.03947874 energy(sigma->0) = -10.03202284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1300226E+03 (-0.1293101E+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 = 1687.32691963 -Hartree energ DENC = -3200.52437277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56708607 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01262321 eigenvalues EBANDS = -887.09853654 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.05089885 eV energy without entropy = -140.06352206 energy(sigma->0) = -140.05510658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8899034E+01 (-0.8877870E+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 = 1687.32691963 -Hartree energ DENC = -3200.52437277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56708607 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01764795 eigenvalues EBANDS = -896.00259574 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.94993330 eV energy without entropy = -148.96758126 energy(sigma->0) = -148.95581596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2429763E+00 (-0.2428543E+00) number of electron 64.0000012 magnetization augmentation part 1.0319543 magnetization Broyden mixing: rms(total) = 0.24811E+01 rms(broyden)= 0.24800E+01 rms(prec ) = 0.27956E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3200.52437277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.56708607 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01795841 eigenvalues EBANDS = -896.24588248 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.19290959 eV energy without entropy = -149.21086800 energy(sigma->0) = -149.19889573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1246490E+02 (-0.3752366E+01) number of electron 64.0000012 magnetization augmentation part 0.5874465 magnetization Broyden mixing: rms(total) = 0.13125E+01 rms(broyden)= 0.13123E+01 rms(prec ) = 0.14047E+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 = 1687.32691963 -Hartree energ DENC = -3314.56147827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.42046865 PAW double counting = 3168.37839432 -3069.68259916 entropy T*S EENTRO = 0.02466917 eigenvalues EBANDS = -776.28037714 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.72801136 eV energy without entropy = -136.75268053 energy(sigma->0) = -136.73623441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1431281E+01 (-0.4994459E+00) number of electron 64.0000013 magnetization augmentation part 0.4604909 magnetization Broyden mixing: rms(total) = 0.60309E+00 rms(broyden)= 0.60287E+00 rms(prec ) = 0.66540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 1.3230 1.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3359.14269053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.18124707 PAW double counting = 5322.11663402 -5223.90546799 entropy T*S EENTRO = 0.02299388 eigenvalues EBANDS = -733.54235803 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.29673051 eV energy without entropy = -135.31972440 energy(sigma->0) = -135.30439514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.6291124E+00 (-0.9126955E-01) number of electron 64.0000012 magnetization augmentation part 0.4921736 magnetization Broyden mixing: rms(total) = 0.21162E+00 rms(broyden)= 0.21160E+00 rms(prec ) = 0.25211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 2.2331 1.1180 1.1180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3379.22127531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.98982982 PAW double counting = 6197.32963828 -6099.30965376 entropy T*S EENTRO = 0.01970642 eigenvalues EBANDS = -714.44877457 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.66761807 eV energy without entropy = -134.68732448 energy(sigma->0) = -134.67418687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.1588314E+00 (-0.3020968E-01) number of electron 64.0000012 magnetization augmentation part 0.4981345 magnetization Broyden mixing: rms(total) = 0.59536E-01 rms(broyden)= 0.59488E-01 rms(prec ) = 0.94428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 2.2104 1.1595 1.1595 0.9887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3401.14315989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.52110709 PAW double counting = 6667.17076236 -6569.28994158 entropy T*S EENTRO = 0.01728259 eigenvalues EBANDS = -693.75774829 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50878664 eV energy without entropy = -134.52606924 energy(sigma->0) = -134.51454751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) : 0.1930078E-01 (-0.5172292E-02) number of electron 64.0000012 magnetization augmentation part 0.4920032 magnetization Broyden mixing: rms(total) = 0.39525E-01 rms(broyden)= 0.39509E-01 rms(prec ) = 0.66770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 2.0395 2.0395 0.9620 1.1782 1.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3408.42776623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.80192130 PAW double counting = 6662.49466907 -6564.60557235 entropy T*S EENTRO = 0.01567254 eigenvalues EBANDS = -686.74132127 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48948586 eV energy without entropy = -134.50515840 energy(sigma->0) = -134.49471004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.8140173E-02 (-0.9454208E-03) number of electron 64.0000012 magnetization augmentation part 0.4912770 magnetization Broyden mixing: rms(total) = 0.17930E-01 rms(broyden)= 0.17927E-01 rms(prec ) = 0.42065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 2.4330 2.4330 1.0269 1.0269 1.1312 1.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3413.85285481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.94963421 PAW double counting = 6624.59376360 -6526.67132413 entropy T*S EENTRO = 0.01614335 eigenvalues EBANDS = -681.48961896 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48134569 eV energy without entropy = -134.49748904 energy(sigma->0) = -134.48672680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3821247E-02 (-0.7044476E-03) number of electron 64.0000012 magnetization augmentation part 0.4913268 magnetization Broyden mixing: rms(total) = 0.12322E-01 rms(broyden)= 0.12320E-01 rms(prec ) = 0.27600E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5940 2.9953 2.5081 0.9183 1.1753 1.1753 1.1930 1.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3419.85634988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.14158421 PAW double counting = 6612.54325392 -6514.60595031 entropy T*S EENTRO = 0.01633753 eigenvalues EBANDS = -675.68931098 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47752444 eV energy without entropy = -134.49386197 energy(sigma->0) = -134.48297029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3178938E-02 (-0.3102448E-03) number of electron 64.0000012 magnetization augmentation part 0.4914026 magnetization Broyden mixing: rms(total) = 0.86894E-02 rms(broyden)= 0.86879E-02 rms(prec ) = 0.17411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7920 4.2040 2.3799 2.3799 1.1256 1.1256 0.9562 1.0826 1.0826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3423.53811789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19556144 PAW double counting = 6589.34395234 -6491.39342856 entropy T*S EENTRO = 0.01574599 eigenvalues EBANDS = -672.07732777 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48070338 eV energy without entropy = -134.49644937 energy(sigma->0) = -134.48595204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7642459E-02 (-0.2772235E-03) number of electron 64.0000012 magnetization augmentation part 0.4918498 magnetization Broyden mixing: rms(total) = 0.52782E-02 rms(broyden)= 0.52766E-02 rms(prec ) = 0.85848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8339 4.8420 2.6703 2.2813 1.1516 1.1516 1.2326 1.2326 0.9716 0.9716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3426.80333286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.24103480 PAW double counting = 6591.10732683 -6493.15495966 entropy T*S EENTRO = 0.01545107 eigenvalues EBANDS = -668.86677708 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48834584 eV energy without entropy = -134.50379691 energy(sigma->0) = -134.49349619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5704606E-02 (-0.9402662E-04) number of electron 64.0000012 magnetization augmentation part 0.4926984 magnetization Broyden mixing: rms(total) = 0.44693E-02 rms(broyden)= 0.44681E-02 rms(prec ) = 0.63840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8801 5.6730 2.7102 2.2415 1.9167 1.1252 1.1252 1.0677 1.0677 0.8911 0.9832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.22202000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22415298 PAW double counting = 6589.82357576 -6491.87221537 entropy T*S EENTRO = 0.01595838 eigenvalues EBANDS = -668.43641326 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49405044 eV energy without entropy = -134.51000882 energy(sigma->0) = -134.49936990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3916244E-02 (-0.4784493E-04) number of electron 64.0000012 magnetization augmentation part 0.4921832 magnetization Broyden mixing: rms(total) = 0.33227E-02 rms(broyden)= 0.33217E-02 rms(prec ) = 0.45674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9633 6.6378 3.0204 2.1823 2.1823 1.2824 1.2824 1.1092 1.1092 0.9498 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.56676824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.22181248 PAW double counting = 6596.43356116 -6498.48428900 entropy T*S EENTRO = 0.01606958 eigenvalues EBANDS = -668.09126374 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49796669 eV energy without entropy = -134.51403627 energy(sigma->0) = -134.50332322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1719780E-02 (-0.2663652E-04) number of electron 64.0000012 magnetization augmentation part 0.4920381 magnetization Broyden mixing: rms(total) = 0.12570E-02 rms(broyden)= 0.12561E-02 rms(prec ) = 0.22687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0042 7.0706 3.5078 2.4194 2.2983 1.2602 1.2602 1.0998 1.0998 1.2422 0.9200 0.9200 0.9516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.58010493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21531670 PAW double counting = 6598.56124471 -6500.61158374 entropy T*S EENTRO = 0.01575177 eigenvalues EBANDS = -668.07322204 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49968647 eV energy without entropy = -134.51543823 energy(sigma->0) = -134.50493706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1479779E-02 (-0.1648913E-04) number of electron 64.0000012 magnetization augmentation part 0.4919127 magnetization Broyden mixing: rms(total) = 0.18419E-02 rms(broyden)= 0.18413E-02 rms(prec ) = 0.22747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9739 7.5287 3.5659 2.3382 2.3382 1.4459 1.0381 1.0381 1.1795 1.1795 1.2153 0.9186 0.9371 0.9371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.68105326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21585375 PAW double counting = 6599.29602686 -6501.34689388 entropy T*S EENTRO = 0.01579427 eigenvalues EBANDS = -667.97380505 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50116625 eV energy without entropy = -134.51696051 energy(sigma->0) = -134.50643100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3699952E-03 (-0.1237534E-05) number of electron 64.0000012 magnetization augmentation part 0.4918749 magnetization Broyden mixing: rms(total) = 0.11774E-02 rms(broyden)= 0.11773E-02 rms(prec ) = 0.15504E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1178 8.2787 4.3008 2.6111 2.6111 1.9949 1.3882 1.1147 1.1147 1.1566 1.1566 1.0501 0.9203 0.9758 0.9758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.68718781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21513294 PAW double counting = 6598.01901366 -6500.06972451 entropy T*S EENTRO = 0.01582943 eigenvalues EBANDS = -667.96751101 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50153624 eV energy without entropy = -134.51736567 energy(sigma->0) = -134.50681272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.6150301E-03 (-0.1137094E-04) number of electron 64.0000012 magnetization augmentation part 0.4920956 magnetization Broyden mixing: rms(total) = 0.10556E-02 rms(broyden)= 0.10551E-02 rms(prec ) = 0.12281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0490 8.4166 4.6220 2.8026 2.3865 1.9689 1.1198 1.1198 1.2897 1.2897 1.0808 1.0808 0.9191 0.9801 0.9801 0.6783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.65607482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21295237 PAW double counting = 6595.92807148 -6497.97840852 entropy T*S EENTRO = 0.01594398 eigenvalues EBANDS = -667.99754683 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50215127 eV energy without entropy = -134.51809526 energy(sigma->0) = -134.50746593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.3025685E-04 (-0.1215607E-05) number of electron 64.0000012 magnetization augmentation part 0.4920662 magnetization Broyden mixing: rms(total) = 0.77364E-03 rms(broyden)= 0.77346E-03 rms(prec ) = 0.89474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0127 8.4272 4.7157 2.8358 2.5135 1.9691 1.2211 1.2211 1.2836 1.2836 1.1106 1.1106 0.9707 0.9707 0.9155 0.8271 0.8271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.67221498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21380713 PAW double counting = 6596.55694458 -6498.60733863 entropy T*S EENTRO = 0.01590576 eigenvalues EBANDS = -667.98219644 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50218153 eV energy without entropy = -134.51808728 energy(sigma->0) = -134.50748345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.6662620E-04 (-0.2231547E-05) number of electron 64.0000012 magnetization augmentation part 0.4919531 magnetization Broyden mixing: rms(total) = 0.39158E-03 rms(broyden)= 0.39116E-03 rms(prec ) = 0.47918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0732 8.5232 5.5371 2.7464 2.7464 2.0765 2.0765 1.1623 1.1623 1.1978 1.1978 1.0283 1.0283 1.1111 0.9412 0.9412 0.8838 0.8838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.67692322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21384221 PAW double counting = 6596.65406328 -6498.70424110 entropy T*S EENTRO = 0.01584145 eigenvalues EBANDS = -667.97774184 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50224815 eV energy without entropy = -134.51808961 energy(sigma->0) = -134.50752864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4305684E-04 (-0.4386554E-06) number of electron 64.0000012 magnetization augmentation part 0.4919825 magnetization Broyden mixing: rms(total) = 0.18357E-03 rms(broyden)= 0.18342E-03 rms(prec ) = 0.21771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0930 8.9191 6.0226 3.3537 2.6048 2.1367 2.1367 1.0825 1.0825 1.0606 1.0606 1.1477 1.1477 1.1421 1.0194 1.0194 0.9459 0.8956 0.8956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.67027753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21352366 PAW double counting = 6596.70423232 -6498.75448309 entropy T*S EENTRO = 0.01586004 eigenvalues EBANDS = -667.98405766 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50229121 eV energy without entropy = -134.51815125 energy(sigma->0) = -134.50757789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.1533418E-04 (-0.1632966E-06) number of electron 64.0000012 magnetization augmentation part 0.4919855 magnetization Broyden mixing: rms(total) = 0.14758E-03 rms(broyden)= 0.14755E-03 rms(prec ) = 0.16796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0587 8.9187 6.1635 3.4101 2.5435 2.1522 1.6811 1.6811 1.1282 1.1282 1.1905 1.1905 1.0861 1.0861 1.1842 0.9771 0.9771 0.9195 0.8483 0.8483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.67613014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21380158 PAW double counting = 6596.81375384 -6498.86404574 entropy T*S EENTRO = 0.01585406 eigenvalues EBANDS = -667.97845121 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50230654 eV energy without entropy = -134.51816061 energy(sigma->0) = -134.50759123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.4820361E-05 (-0.3898755E-07) number of electron 64.0000012 magnetization augmentation part 0.4919855 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1687.32691963 -Hartree energ DENC = -3427.68132104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21397790 PAW double counting = 6596.82623588 -6498.87656744 entropy T*S EENTRO = 0.01585751 eigenvalues EBANDS = -667.97340523 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50231137 eV energy without entropy = -134.51816887 energy(sigma->0) = -134.50759720 -------------------------------------------------------------------------------------------------------- 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 -72.3371 2 -71.9434 3 -72.2189 4 -93.2365 5 -92.9030 6 -93.0059 7 -92.7646 8 -92.6885 9 -92.6249 10 -80.0875 11 -40.1079 12 -40.0460 13 -40.1520 14 -40.0055 15 -40.0123 16 -40.1194 17 -40.2627 18 -40.1507 19 -44.4359 20 -39.6836 21 -39.7013 22 -39.9738 23 -39.8359 24 -39.8198 25 -39.7318 26 -39.7994 27 -39.7793 28 -42.9281 29 -42.8224 E-fermi : -5.0836 XC(G=0): -1.8703 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occupation 1 -24.4611 2.00000 2 -20.3866 2.00000 3 -20.0990 2.00000 4 -19.6131 2.00000 5 -13.4941 2.00000 6 -12.9896 2.00000 7 -12.7777 2.00000 8 -12.6990 2.00000 9 -12.1388 2.00000 10 -11.4040 2.00000 11 -11.2333 2.00000 12 -10.7087 2.00000 13 -9.3972 2.00000 14 -9.2832 2.00000 15 -9.0521 2.00000 16 -8.8888 2.00000 17 -8.6767 2.00000 18 -8.4418 2.00000 19 -8.1458 2.00000 20 -8.0436 2.00000 21 -7.7889 2.00000 22 -7.6430 2.00000 23 -7.4135 2.00000 24 -7.3059 2.00000 25 -7.2703 2.00000 26 -7.2021 2.00000 27 -7.1180 2.00000 28 -6.9780 2.00000 29 -6.8213 2.00000 30 -5.7748 2.00001 31 -5.4891 2.01462 32 -5.2457 1.98537 33 -0.5783 -0.00000 34 -0.2784 -0.00000 35 0.0046 -0.00000 36 0.0930 -0.00000 37 0.1648 -0.00000 38 0.3711 0.00000 39 0.5389 0.00000 40 0.5999 0.00000 41 0.7065 0.00000 42 0.7420 0.00000 43 0.8829 0.00000 44 0.9828 0.00000 45 1.0257 0.00000 46 1.1574 0.00000 47 1.1785 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4610 2.00000 2 -20.3866 2.00000 3 -20.0990 2.00000 4 -19.6131 2.00000 5 -13.4940 2.00000 6 -12.9895 2.00000 7 -12.7776 2.00000 8 -12.6990 2.00000 9 -12.1388 2.00000 10 -11.4038 2.00000 11 -11.2332 2.00000 12 -10.7085 2.00000 13 -9.3971 2.00000 14 -9.2830 2.00000 15 -9.0520 2.00000 16 -8.8887 2.00000 17 -8.6767 2.00000 18 -8.4417 2.00000 19 -8.1456 2.00000 20 -8.0435 2.00000 21 -7.7891 2.00000 22 -7.6430 2.00000 23 -7.4134 2.00000 24 -7.3058 2.00000 25 -7.2702 2.00000 26 -7.2020 2.00000 27 -7.1179 2.00000 28 -6.9779 2.00000 29 -6.8213 2.00000 30 -5.7748 2.00001 31 -5.4890 2.01464 32 -5.2455 1.98493 33 -0.5819 -0.00000 34 -0.2107 -0.00000 35 0.0008 -0.00000 36 0.1065 -0.00000 37 0.2176 -0.00000 38 0.4196 0.00000 39 0.4997 0.00000 40 0.6113 0.00000 41 0.6862 0.00000 42 0.8349 0.00000 43 0.8542 0.00000 44 0.9451 0.00000 45 1.0120 0.00000 46 1.0205 0.00000 47 1.0788 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 13.788 16.554 0.000 -0.000 -0.000 0.001 0.000 -0.000 16.554 19.876 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.013 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.013 -9.857 0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002 0.000 0.000 -0.004 -9.781 -0.013 -0.006 -12.836 -0.021 -0.000 -0.000 -0.001 -0.013 -9.857 -0.002 -0.021 -12.954 total augmentation occupancy for first ion, spin component: 1 7.518 -3.440 -0.022 -0.002 0.015 0.005 -0.001 -0.005 -3.440 1.652 0.030 0.005 -0.009 -0.004 0.001 0.004 -0.022 0.030 2.360 0.013 0.023 -0.432 -0.008 -0.006 -0.002 0.005 0.013 2.059 0.054 -0.008 -0.243 -0.033 0.015 -0.009 0.023 0.054 2.353 -0.006 -0.033 -0.431 0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002 -0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010 -0.005 0.004 -0.006 -0.033 -0.431 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 2159.60647 -229.04965 -243.23175 223.12279 -66.61285 9.14449 Hartree 2501.62768 480.90773 445.13872 127.16098 -51.12900 2.00203 E(xc) -230.17255 -230.89978 -230.81912 0.20404 -0.02029 0.11344 Local -5301.15300 -906.12528 -855.54884 -346.70424 118.27789 -6.06138 n-local 108.68254 106.79200 104.48075 1.29967 0.61511 0.28271 augment -20.33149 -20.09270 -20.91675 0.07725 0.22241 -0.26773 Kinetic 773.33269 789.67002 792.21471 -4.99769 -1.37556 -5.28304 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9383666 -3.3283676 -3.2129944 0.1628054 -0.0222773 -0.0694712 in kB -2.1795298 -2.4688126 -2.3832346 0.1207607 -0.0165242 -0.0515302 external PRESSURE = -2.3438590 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 ----------------------------------------------------------------------------------------------- 0.368E+02 0.215E+02 -.172E+02 -.368E+02 -.201E+02 0.175E+02 0.299E-01 -.142E+01 -.345E+00 0.813E-04 0.904E-04 -.161E-04 -.339E+02 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0.442E+02 -.135E+02 -.975E+01 -.471E+02 0.132E+02 0.753E+00 0.294E+01 0.370E+00 -.224E-04 0.128E-04 -.285E-05 0.322E+02 0.710E+02 0.385E+02 -.349E+02 -.772E+02 -.412E+02 0.272E+01 0.617E+01 0.274E+01 -.458E-04 -.527E-04 -.348E-04 0.505E+02 -.473E+02 0.242E+01 -.556E+02 0.524E+02 -.154E+01 0.509E+01 -.507E+01 -.885E+00 -.505E-04 0.478E-04 0.107E-04 ----------------------------------------------------------------------------------------------- 0.307E+02 -.487E+01 0.148E+02 -.284E-13 -.142E-13 0.249E-13 -.307E+02 0.488E+01 -.148E+02 -.483E-03 0.416E-03 -.382E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.80327 5.83590 6.27842 0.024896 0.015316 -0.004012 11.67414 5.61753 6.56915 -0.026470 0.007338 0.018742 9.39586 5.10531 4.97338 -0.035791 0.038500 0.005689 4.83613 7.21476 6.51874 -0.000179 -0.004219 0.026308 2.07801 5.96342 5.98793 0.018865 0.009545 -0.020630 4.47654 4.21539 6.33789 0.008254 -0.003678 0.003613 11.08586 5.40895 4.93531 0.002642 -0.008667 -0.009119 13.22047 6.35020 6.90018 -0.027102 0.012613 -0.013447 10.70950 5.00859 7.89780 -0.009351 0.002064 -0.006868 5.92938 7.44640 5.28650 0.052013 -0.016005 0.003683 3.95388 8.40711 6.68399 0.010442 -0.016715 0.005759 5.71895 6.98435 7.69457 -0.005409 -0.001294 -0.011636 1.71094 7.40930 5.95644 0.011527 -0.001273 -0.003987 1.31474 5.27495 7.06841 0.048283 -0.004189 -0.010920 1.70806 5.33122 4.68424 0.005223 0.003983 0.000389 5.41033 3.96573 5.19817 0.001872 -0.008006 0.001917 3.33776 3.25279 6.24509 0.006473 0.000657 0.008807 5.22060 4.00078 7.61483 0.000368 -0.000054 -0.007677 5.58166 7.70737 4.41909 -0.001599 0.001551 -0.030619 11.45852 6.64171 4.17712 -0.001649 0.004037 -0.005711 11.69829 4.21179 4.28075 -0.018770 0.005166 0.001148 13.89629 6.62087 5.58980 -0.010305 -0.014857 0.030145 14.09066 5.44354 7.70365 -0.057406 -0.010382 0.027115 13.09256 7.64189 7.64254 -0.009043 0.011731 -0.001658 9.45988 5.79577 8.11507 -0.006512 -0.000313 -0.003034 11.55969 5.13999 9.12379 -0.001058 0.001828 -0.002363 10.34743 3.57124 7.71662 0.003037 -0.002584 0.002662 9.01572 4.24828 4.58544 -0.022591 0.000029 -0.006834 8.68139 5.82050 5.09214 0.039339 -0.022122 0.002535 ----------------------------------------------------------------------------------- total drift: 0.005420 0.019114 0.013735 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5023113651 eV energy without entropy= -134.5181688727 energy(sigma->0) = -134.50759720 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.969 2.195 0.006 3.170 2 0.969 2.199 0.006 3.174 3 0.956 2.250 0.013 3.219 4 0.680 0.970 0.263 1.913 5 0.694 0.988 0.168 1.850 6 0.692 0.993 0.165 1.850 7 0.679 0.982 0.240 1.901 8 0.691 0.992 0.170 1.854 9 0.691 0.987 0.168 1.846 10 1.246 2.941 0.011 4.197 11 0.151 0.001 0.000 0.152 12 0.152 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 0.151 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 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.52 1.21 27.88 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 23.577 User time (sec): 22.134 System time (sec): 1.443 Elapsed time (sec): 23.693 Maximum memory used (kb): 1199040. Average memory used (kb): N/A Minor page faults: 164838 Major page faults: 0 Voluntary context switches: 352