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 22:01:52 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 0.455 0.418- 28 1.01 29 1.02 7 1.71 4 0.366 0.568 0.541- 11 1.48 12 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 0.698 0.481 0.415- 21 1.49 20 1.49 3 1.71 2 1.75 8 0.840 0.560 0.578- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.672 0.449 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.437 0.592 0.437- 19 0.97 4 1.67 11 0.308 0.668 0.553- 4 1.48 12 0.426 0.549 0.637- 4 1.49 13 0.159 0.584 0.492- 5 1.49 14 0.132 0.406 0.585- 5 1.49 15 0.159 0.411 0.386- 5 1.49 16 0.406 0.297 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 0.416 0.610 0.363- 10 0.97 20 0.722 0.584 0.352- 7 1.49 21 0.739 0.382 0.360- 7 1.49 22 0.884 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 0.329 0.647- 9 1.49 28 0.560 0.384 0.386- 3 1.01 29 0.538 0.514 0.428- 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) 0.298172380 0.452678810 0.519146350 0.736694730 0.499169090 0.551244060 0.586032780 0.454865870 0.418192470 0.365621920 0.568024340 0.541137340 0.183091130 0.463586860 0.495051470 0.343417990 0.317713320 0.524283360 0.698084000 0.481076610 0.414817940 0.839703510 0.560336160 0.578433970 0.672210580 0.448535920 0.661567010 0.436713470 0.591575000 0.437120290 0.308245450 0.667750570 0.553070370 0.426332070 0.548799340 0.637090510 0.159005750 0.584119950 0.492352840 0.132075850 0.406319850 0.585198040 0.158904130 0.410860890 0.386420410 0.405501100 0.297189700 0.429117460 0.267414610 0.237775060 0.516321810 0.392999790 0.300074430 0.630576060 0.416162310 0.609803590 0.362922180 0.721995470 0.584425120 0.352016960 0.738942490 0.381920820 0.360189720 0.884437700 0.583066970 0.469418940 0.898146020 0.484839110 0.645413990 0.830985100 0.667729740 0.640725010 0.588865620 0.513969620 0.680193010 0.728573980 0.459376000 0.764066920 0.647752360 0.328771110 0.646902030 0.560060430 0.384130560 0.385675550 0.538291220 0.514483930 0.427754490 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) 0.29817238 0.45267881 0.51914635 0.73669473 0.49916909 0.55124406 0.58603278 0.45486587 0.41819247 0.36562192 0.56802434 0.54113734 0.18309113 0.46358686 0.49505147 0.34341799 0.31771332 0.52428336 0.69808400 0.48107661 0.41481794 0.83970351 0.56033616 0.57843397 0.67221058 0.44853592 0.66156701 0.43671347 0.59157500 0.43712029 0.30824545 0.66775057 0.55307037 0.42633207 0.54879934 0.63709051 0.15900575 0.58411995 0.49235284 0.13207585 0.40631985 0.58519804 0.15890413 0.41086089 0.38642041 0.40550110 0.29718970 0.42911746 0.26741461 0.23777506 0.51632181 0.39299979 0.30007443 0.63057606 0.41616231 0.60980359 0.36292218 0.72199547 0.58442512 0.35201696 0.73894249 0.38192082 0.36018972 0.88443770 0.58306697 0.46941894 0.89814602 0.48483911 0.64541399 0.83098510 0.66772974 0.64072501 0.58886562 0.51396962 0.68019301 0.72857398 0.45937600 0.76406692 0.64775236 0.32877111 0.64690203 0.56006043 0.38413056 0.38567555 0.53829122 0.51448393 0.42775449 position of ions in cartesian coordinates (Angst): 4.47258570 5.43214572 6.22975620 11.05042095 5.99002908 6.61492872 8.79049170 5.45839044 5.01830964 5.48432880 6.81629208 6.49364808 2.74636695 5.56304232 5.94061764 5.15126985 3.81255984 6.29140032 10.47126000 5.77291932 4.97781528 12.59555265 6.72403392 6.94120764 10.08315870 5.38243104 7.93880412 6.55070205 7.09890000 5.24544348 4.62368175 8.01300684 6.63684444 6.39498105 6.58559208 7.64508612 2.38508625 7.00943940 5.90823408 1.98113775 4.87583820 7.02237648 2.38356195 4.93033068 4.63704492 6.08251650 3.56627640 5.14940952 4.01121915 2.85330072 6.19586172 5.89499685 3.60089316 7.56691272 6.24243465 7.31764308 4.35506616 10.82993205 7.01310144 4.22420352 11.08413735 4.58304984 4.32227664 13.26656550 6.99680364 5.63302728 13.47219030 5.81806932 7.74496788 12.46477650 8.01275688 7.68870012 8.83298430 6.16763544 8.16231612 10.92860970 5.51251200 9.16880304 9.71628540 3.94525332 7.76282436 8.40090645 4.60956672 4.62810660 8.07436830 6.17380716 5.13305388 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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 2425 Maximum index for augmentation-charges 4333 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4077528E+03 (-0.1590594E+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 = 1940.87612290 -Hartree energ DENC = -3452.00285365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86952988 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03555283 eigenvalues EBANDS = -341.61979562 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.75283224 eV energy without entropy = 407.78838507 energy(sigma->0) = 407.76468318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4194476E+03 (-0.3997158E+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 = 1940.87612290 -Hartree energ DENC = -3452.00285365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86952988 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01581326 eigenvalues EBANDS = -761.11878778 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.69479384 eV energy without entropy = -11.71060709 energy(sigma->0) = -11.70006492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1289071E+03 (-0.1282040E+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 = 1940.87612290 -Hartree energ DENC = -3452.00285365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86952988 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01272213 eigenvalues EBANDS = -890.02279310 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.60189028 eV energy without entropy = -140.61461241 energy(sigma->0) = -140.60613099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8393570E+01 (-0.8375094E+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 = 1940.87612290 -Hartree energ DENC = -3452.00285365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86952988 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01866394 eigenvalues EBANDS = -898.42230446 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.99545983 eV energy without entropy = -149.01412377 energy(sigma->0) = -149.00168114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2243261E+00 (-0.2242122E+00) number of electron 63.9999996 magnetization augmentation part 1.0337653 magnetization Broyden mixing: rms(total) = 0.24841E+01 rms(broyden)= 0.24830E+01 rms(prec ) = 0.27976E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3452.00285365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.86952988 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01892724 eigenvalues EBANDS = -898.64689383 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.21978591 eV energy without entropy = -149.23871315 energy(sigma->0) = -149.22609499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1240689E+02 (-0.3669357E+01) number of electron 63.9999998 magnetization augmentation part 0.5962786 magnetization Broyden mixing: rms(total) = 0.13123E+01 rms(broyden)= 0.13121E+01 rms(prec ) = 0.14054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3565.28148033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.66478349 PAW double counting = 3175.94555368 -3077.25662978 entropy T*S EENTRO = 0.01964336 eigenvalues EBANDS = -779.42688109 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.81289632 eV energy without entropy = -136.83253968 energy(sigma->0) = -136.81944411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1489577E+01 (-0.4791319E+00) number of electron 63.9999998 magnetization augmentation part 0.4697153 magnetization Broyden mixing: rms(total) = 0.59897E+00 rms(broyden)= 0.59875E+00 rms(prec ) = 0.66156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 1.2885 1.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3610.69186713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.48202170 PAW double counting = 5355.32554464 -5257.14592492 entropy T*S EENTRO = 0.01809790 eigenvalues EBANDS = -735.83330568 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.32331916 eV energy without entropy = -135.34141706 energy(sigma->0) = -135.32935179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6314265E+00 (-0.9034810E-01) number of electron 63.9999998 magnetization augmentation part 0.4989254 magnetization Broyden mixing: rms(total) = 0.20648E+00 rms(broyden)= 0.20646E+00 rms(prec ) = 0.24848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 2.2209 1.1248 1.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3631.28416121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.30631485 PAW double counting = 6244.80651256 -6146.82683241 entropy T*S EENTRO = 0.01860362 eigenvalues EBANDS = -716.23444440 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.69189264 eV energy without entropy = -134.71049626 energy(sigma->0) = -134.69809385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1633160E+00 (-0.2754274E-01) number of electron 63.9999998 magnetization augmentation part 0.5058577 magnetization Broyden mixing: rms(total) = 0.57414E-01 rms(broyden)= 0.57365E-01 rms(prec ) = 0.94903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 2.2158 1.0398 1.1941 1.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3653.18466816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.80415214 PAW double counting = 6695.29082670 -6597.44571922 entropy T*S EENTRO = 0.01879217 eigenvalues EBANDS = -695.53407460 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52857664 eV energy without entropy = -134.54736881 energy(sigma->0) = -134.53484069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2326551E-01 (-0.5952610E-02) number of electron 63.9999998 magnetization augmentation part 0.4987995 magnetization Broyden mixing: rms(total) = 0.39745E-01 rms(broyden)= 0.39727E-01 rms(prec ) = 0.67089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5541 2.2183 2.2183 0.9602 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3661.85486358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13576077 PAW double counting = 6698.23036015 -6600.37916284 entropy T*S EENTRO = 0.01912747 eigenvalues EBANDS = -687.17864744 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50531113 eV energy without entropy = -134.52443860 energy(sigma->0) = -134.51168695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9699589E-02 (-0.1115271E-02) number of electron 63.9999998 magnetization augmentation part 0.4992577 magnetization Broyden mixing: rms(total) = 0.16372E-01 rms(broyden)= 0.16368E-01 rms(prec ) = 0.39616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 2.4749 2.4749 0.9980 0.9980 1.1483 1.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3667.64287913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.26452548 PAW double counting = 6650.97619049 -6553.08593514 entropy T*S EENTRO = 0.01889770 eigenvalues EBANDS = -681.54852527 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49561154 eV energy without entropy = -134.51450924 energy(sigma->0) = -134.50191077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3608889E-02 (-0.6515212E-03) number of electron 63.9999998 magnetization augmentation part 0.4994329 magnetization Broyden mixing: rms(total) = 0.13810E-01 rms(broyden)= 0.13808E-01 rms(prec ) = 0.28520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 2.7868 2.6442 0.9368 1.1507 1.1507 1.1644 1.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3672.71001496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.42654926 PAW double counting = 6654.28589931 -6556.38630526 entropy T*S EENTRO = 0.01897620 eigenvalues EBANDS = -676.64922154 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49200265 eV energy without entropy = -134.51097885 energy(sigma->0) = -134.49832805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4202728E-02 (-0.5672659E-03) number of electron 63.9999998 magnetization augmentation part 0.4986976 magnetization Broyden mixing: rms(total) = 0.10561E-01 rms(broyden)= 0.10556E-01 rms(prec ) = 0.18302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7104 3.8352 2.3571 2.3010 1.1580 1.1580 0.9622 0.9556 0.9556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3676.60219734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47734044 PAW double counting = 6626.94333570 -6529.02863847 entropy T*S EENTRO = 0.01913709 eigenvalues EBANDS = -672.82729713 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49620538 eV energy without entropy = -134.51534247 energy(sigma->0) = -134.50258441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5760067E-02 (-0.2670419E-03) number of electron 63.9999998 magnetization augmentation part 0.4991893 magnetization Broyden mixing: rms(total) = 0.83727E-02 rms(broyden)= 0.83686E-02 rms(prec ) = 0.12099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7020 4.2311 2.3769 2.3769 1.2126 1.2126 0.9410 0.9410 1.0130 1.0130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3679.25553374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.52404819 PAW double counting = 6627.72751761 -6529.81108524 entropy T*S EENTRO = 0.01911148 eigenvalues EBANDS = -670.22813808 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50196545 eV energy without entropy = -134.52107693 energy(sigma->0) = -134.50833594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5139174E-02 (-0.2004962E-03) number of electron 63.9999998 magnetization augmentation part 0.4999958 magnetization Broyden mixing: rms(total) = 0.50128E-02 rms(broyden)= 0.50077E-02 rms(prec ) = 0.76983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7485 5.0543 2.3726 2.3726 1.2158 1.2158 1.0135 1.0458 1.0458 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3679.80383800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.51535600 PAW double counting = 6628.14597332 -6530.23293311 entropy T*S EENTRO = 0.01906809 eigenvalues EBANDS = -669.67284525 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50710462 eV energy without entropy = -134.52617271 energy(sigma->0) = -134.51346065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3363827E-02 (-0.4465324E-04) number of electron 63.9999998 magnetization augmentation part 0.4996518 magnetization Broyden mixing: rms(total) = 0.41944E-02 rms(broyden)= 0.41928E-02 rms(prec ) = 0.60666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7774 5.5104 2.7568 2.2656 1.3927 1.2451 1.2451 1.1103 0.9658 0.9658 1.0469 1.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.09212550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.50964087 PAW double counting = 6632.55913045 -6534.64644792 entropy T*S EENTRO = 0.01908307 eigenvalues EBANDS = -669.38186376 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51046845 eV energy without entropy = -134.52955152 energy(sigma->0) = -134.51682947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2515406E-02 (-0.1553285E-04) number of electron 63.9999998 magnetization augmentation part 0.4997560 magnetization Broyden mixing: rms(total) = 0.28707E-02 rms(broyden)= 0.28705E-02 rms(prec ) = 0.42857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9228 6.8189 3.0790 2.2213 2.2213 1.0875 1.0875 1.1990 1.1990 1.1412 0.9409 1.0388 1.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.21710362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49968135 PAW double counting = 6632.24140609 -6534.32838297 entropy T*S EENTRO = 0.01908165 eigenvalues EBANDS = -669.24978071 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51298385 eV energy without entropy = -134.53206551 energy(sigma->0) = -134.51934441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2681320E-02 (-0.3749071E-04) number of electron 63.9999998 magnetization augmentation part 0.4996100 magnetization Broyden mixing: rms(total) = 0.11638E-02 rms(broyden)= 0.11622E-02 rms(prec ) = 0.19965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9311 7.1750 3.5706 2.3590 2.3590 1.1132 1.1132 1.0973 1.0973 1.1628 1.1628 1.0309 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.36762511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49617068 PAW double counting = 6634.17801014 -6536.26522984 entropy T*S EENTRO = 0.01910771 eigenvalues EBANDS = -669.09821310 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51566517 eV energy without entropy = -134.53477288 energy(sigma->0) = -134.52203441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8877070E-03 (-0.7591476E-05) number of electron 63.9999998 magnetization augmentation part 0.4994350 magnetization Broyden mixing: rms(total) = 0.13798E-02 rms(broyden)= 0.13791E-02 rms(prec ) = 0.17947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8962 7.4887 3.6052 2.3396 2.3396 1.1679 1.1679 1.1148 1.1148 1.1048 1.1048 1.1577 1.0804 0.9442 0.8167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.39778202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49510900 PAW double counting = 6634.77148254 -6536.85925458 entropy T*S EENTRO = 0.01910466 eigenvalues EBANDS = -669.06732682 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51655288 eV energy without entropy = -134.53565754 energy(sigma->0) = -134.52292110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.3690949E-03 (-0.2139480E-05) number of electron 63.9999998 magnetization augmentation part 0.4993154 magnetization Broyden mixing: rms(total) = 0.94704E-03 rms(broyden)= 0.94678E-03 rms(prec ) = 0.12856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0683 8.1491 4.7342 2.7010 2.7010 2.1214 1.1385 1.1385 1.0108 1.0108 1.1774 1.1774 1.1839 0.9377 0.9377 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.43730239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49672856 PAW double counting = 6634.50915066 -6536.59709679 entropy T*S EENTRO = 0.01910117 eigenvalues EBANDS = -669.02961752 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51692198 eV energy without entropy = -134.53602314 energy(sigma->0) = -134.52328903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.5185890E-03 (-0.5370915E-05) number of electron 63.9999998 magnetization augmentation part 0.4994267 magnetization Broyden mixing: rms(total) = 0.46247E-03 rms(broyden)= 0.46197E-03 rms(prec ) = 0.57691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0162 8.3927 4.9573 2.8276 2.3958 2.0923 1.1406 1.1406 1.3211 1.1633 1.1633 0.9940 0.9940 0.9876 0.9876 0.8992 0.8023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.41047275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49502394 PAW double counting = 6632.47639264 -6534.56374073 entropy T*S EENTRO = 0.01909614 eigenvalues EBANDS = -669.05585415 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51744057 eV energy without entropy = -134.53653670 energy(sigma->0) = -134.52380594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.3018203E-04 (-0.4126469E-06) number of electron 63.9999998 magnetization augmentation part 0.4995030 magnetization Broyden mixing: rms(total) = 0.35821E-03 rms(broyden)= 0.35806E-03 rms(prec ) = 0.45191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9989 8.4052 5.1909 2.8355 2.4734 1.7902 1.7902 1.1281 1.1281 1.0080 1.0080 1.2053 1.2053 0.9770 0.9770 0.9736 0.9736 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.41451674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49509982 PAW double counting = 6632.88401673 -6534.97133295 entropy T*S EENTRO = 0.01909686 eigenvalues EBANDS = -669.05194880 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51747075 eV energy without entropy = -134.53656760 energy(sigma->0) = -134.52383637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.6343069E-04 (-0.3454937E-06) number of electron 63.9999998 magnetization augmentation part 0.4995003 magnetization Broyden mixing: rms(total) = 0.14252E-03 rms(broyden)= 0.14235E-03 rms(prec ) = 0.20521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0817 8.8203 5.9226 3.2282 2.4956 2.0692 2.0692 1.6081 1.1255 1.1255 1.1635 1.1635 1.0063 1.0063 1.0201 1.0201 0.9257 0.8502 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.41438646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49496206 PAW double counting = 6633.28263154 -6535.36993824 entropy T*S EENTRO = 0.01909749 eigenvalues EBANDS = -669.05201490 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51753418 eV energy without entropy = -134.53663167 energy(sigma->0) = -134.52390001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3503785E-04 (-0.2679872E-06) number of electron 63.9999998 magnetization augmentation part 0.4994687 magnetization Broyden mixing: rms(total) = 0.14588E-03 rms(broyden)= 0.14582E-03 rms(prec ) = 0.17420E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0762 8.9307 6.1875 3.5642 2.5619 2.2218 1.8170 1.1268 1.1268 1.3615 1.3615 1.2092 1.2092 1.0279 1.0279 0.9671 0.9671 1.0018 0.8887 0.8887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.42586162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49546297 PAW double counting = 6633.47452813 -6535.56188610 entropy T*S EENTRO = 0.01909790 eigenvalues EBANDS = -669.04102483 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51756922 eV energy without entropy = -134.53666711 energy(sigma->0) = -134.52393518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8637655E-05 (-0.6302817E-07) number of electron 63.9999998 magnetization augmentation part 0.4994687 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1940.87612290 -Hartree energ DENC = -3680.42775993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49543134 PAW double counting = 6633.37834453 -6535.46572090 entropy T*S EENTRO = 0.01909759 eigenvalues EBANDS = -669.03908482 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51757785 eV energy without entropy = -134.53667545 energy(sigma->0) = -134.52394372 -------------------------------------------------------------------------------------------------------- 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 -72.5065 2 -71.7916 3 -71.7868 4 -93.4262 5 -93.0486 6 -93.1346 7 -92.5338 8 -92.5631 9 -92.5082 10 -80.4478 11 -40.2974 12 -40.2357 13 -40.2748 14 -40.1243 15 -40.1399 16 -40.2670 17 -40.3754 18 -40.2613 19 -44.8015 20 -39.5298 21 -39.5188 22 -39.8242 23 -39.7157 24 -39.6937 25 -39.6277 26 -39.6810 27 -39.6709 28 -42.6598 29 -42.2014 E-fermi : -4.9128 XC(G=0): -1.8551 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.8457 2.00000 2 -20.2749 2.00000 3 -20.1024 2.00000 4 -19.4211 2.00000 5 -13.8559 2.00000 6 -13.1206 2.00000 7 -12.6125 2.00000 8 -12.5788 2.00000 9 -12.3647 2.00000 10 -11.3537 2.00000 11 -11.0771 2.00000 12 -10.7718 2.00000 13 -9.5152 2.00000 14 -9.2751 2.00000 15 -9.1898 2.00000 16 -8.8024 2.00000 17 -8.7584 2.00000 18 -8.3634 2.00000 19 -8.2438 2.00000 20 -8.0065 2.00000 21 -7.8570 2.00000 22 -7.7036 2.00000 23 -7.5240 2.00000 24 -7.4253 2.00000 25 -7.2281 2.00000 26 -7.1116 2.00000 27 -7.0551 2.00000 28 -6.9493 2.00000 29 -6.8437 2.00000 30 -5.9464 2.00000 31 -5.2722 2.02910 32 -5.0695 1.97134 33 -0.6266 -0.00000 34 -0.3801 -0.00000 35 -0.1018 -0.00000 36 0.1143 -0.00000 37 0.2906 -0.00000 38 0.3945 -0.00000 39 0.5278 0.00000 40 0.6267 0.00000 41 0.7187 0.00000 42 0.7679 0.00000 43 0.9264 0.00000 44 0.9675 0.00000 45 1.0338 0.00000 46 1.1089 0.00000 47 1.2128 0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.8456 2.00000 2 -20.2749 2.00000 3 -20.1023 2.00000 4 -19.4211 2.00000 5 -13.8558 2.00000 6 -13.1206 2.00000 7 -12.6125 2.00000 8 -12.5788 2.00000 9 -12.3646 2.00000 10 -11.3536 2.00000 11 -11.0770 2.00000 12 -10.7716 2.00000 13 -9.5149 2.00000 14 -9.2750 2.00000 15 -9.1897 2.00000 16 -8.8023 2.00000 17 -8.7583 2.00000 18 -8.3633 2.00000 19 -8.2437 2.00000 20 -8.0064 2.00000 21 -7.8570 2.00000 22 -7.7037 2.00000 23 -7.5238 2.00000 24 -7.4250 2.00000 25 -7.2280 2.00000 26 -7.1116 2.00000 27 -7.0550 2.00000 28 -6.9493 2.00000 29 -6.8436 2.00000 30 -5.9462 2.00000 31 -5.2718 2.02924 32 -5.0694 1.97104 33 -0.6359 -0.00000 34 -0.3073 -0.00000 35 -0.0591 -0.00000 36 0.1200 -0.00000 37 0.2142 -0.00000 38 0.4474 0.00000 39 0.5145 0.00000 40 0.6858 0.00000 41 0.7838 0.00000 42 0.7995 0.00000 43 0.8432 0.00000 44 0.9252 0.00000 45 0.9685 0.00000 46 1.0378 0.00000 47 1.2286 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.8456 2.00000 2 -20.2749 2.00000 3 -20.1023 2.00000 4 -19.4211 2.00000 5 -13.8557 2.00000 6 -13.1206 2.00000 7 -12.6125 2.00000 8 -12.5787 2.00000 9 -12.3646 2.00000 10 -11.3537 2.00000 11 -11.0770 2.00000 12 -10.7717 2.00000 13 -9.5151 2.00000 14 -9.2750 2.00000 15 -9.1897 2.00000 16 -8.8023 2.00000 17 -8.7582 2.00000 18 -8.3633 2.00000 19 -8.2438 2.00000 20 -8.0064 2.00000 21 -7.8570 2.00000 22 -7.7036 2.00000 23 -7.5239 2.00000 24 -7.4252 2.00000 25 -7.2280 2.00000 26 -7.1116 2.00000 27 -7.0551 2.00000 28 -6.9493 2.00000 29 -6.8436 2.00000 30 -5.9459 2.00000 31 -5.2717 2.02928 32 -5.0691 1.97045 33 -0.6354 -0.00000 34 -0.3808 -0.00000 35 -0.0020 -0.00000 36 0.1337 -0.00000 37 0.2885 -0.00000 38 0.4120 0.00000 39 0.5028 0.00000 40 0.5979 0.00000 41 0.6722 0.00000 42 0.7654 0.00000 43 0.8591 0.00000 44 1.0325 0.00000 45 1.0579 0.00000 46 1.0987 0.00000 47 1.1680 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.8455 2.00000 2 -20.2749 2.00000 3 -20.1023 2.00000 4 -19.4211 2.00000 5 -13.8557 2.00000 6 -13.1206 2.00000 7 -12.6124 2.00000 8 -12.5787 2.00000 9 -12.3646 2.00000 10 -11.3535 2.00000 11 -11.0768 2.00000 12 -10.7715 2.00000 13 -9.5149 2.00000 14 -9.2749 2.00000 15 -9.1897 2.00000 16 -8.8022 2.00000 17 -8.7581 2.00000 18 -8.3633 2.00000 19 -8.2436 2.00000 20 -8.0064 2.00000 21 -7.8570 2.00000 22 -7.7036 2.00000 23 -7.5238 2.00000 24 -7.4250 2.00000 25 -7.2279 2.00000 26 -7.1116 2.00000 27 -7.0551 2.00000 28 -6.9493 2.00000 29 -6.8436 2.00000 30 -5.9460 2.00000 31 -5.2715 2.02935 32 -5.0691 1.97021 33 -0.6430 -0.00000 34 -0.3222 -0.00000 35 0.0418 -0.00000 36 0.1513 -0.00000 37 0.2726 -0.00000 38 0.4316 0.00000 39 0.5231 0.00000 40 0.5794 0.00000 41 0.7224 0.00000 42 0.8179 0.00000 43 0.8748 0.00000 44 0.9410 0.00000 45 0.9758 0.00000 46 1.0350 0.00000 47 1.0848 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 13.809 16.579 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 16.579 19.907 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -7.158 -0.003 -0.001 -9.889 -0.004 -0.001 -0.000 -0.000 -0.003 -7.109 -0.009 -0.004 -9.812 -0.014 -0.000 -0.000 -0.001 -0.009 -7.158 -0.001 -0.014 -9.888 0.000 0.000 -9.889 -0.004 -0.001 -13.005 -0.007 -0.002 -0.000 -0.000 -0.004 -9.812 -0.014 -0.007 -12.885 -0.021 -0.000 -0.000 -0.001 -0.014 -9.888 -0.002 -0.021 -13.003 total augmentation occupancy for first ion, spin component: 1 7.529 -3.447 -0.005 0.012 0.016 -0.000 -0.005 -0.006 -3.447 1.654 0.016 -0.008 -0.009 -0.001 0.003 0.004 -0.005 0.016 2.365 0.015 0.023 -0.434 -0.010 -0.006 0.012 -0.008 0.015 2.061 0.056 -0.010 -0.244 -0.034 0.016 -0.009 0.023 0.056 2.351 -0.006 -0.034 -0.430 -0.000 -0.001 -0.434 -0.010 -0.006 0.087 0.003 0.002 -0.005 0.003 -0.010 -0.244 -0.034 0.003 0.034 0.010 -0.006 0.004 -0.006 -0.034 -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 2171.97546 -109.00072 -122.10061 200.87139 -69.09824 35.69809 Hartree 2502.83434 604.02161 573.57144 114.40632 -54.49849 28.45214 E(xc) -230.39824 -231.14853 -231.09519 0.11393 -0.00761 0.10048 Local -5315.43416 -1150.24302 -1103.33565 -310.65743 124.49125 -59.67519 n-local 108.62649 106.71039 104.34770 1.64018 0.59833 0.57446 augment -20.27226 -20.00363 -20.96602 -0.00160 0.19892 -0.26795 Kinetic 775.93401 791.83668 791.16513 -7.20090 -1.43085 -5.11664 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.2650720 -2.3579459 -2.9438996 -0.8281168 0.2533008 -0.2346036 in kB -0.9383656 -1.7490035 -2.1836339 -0.6142546 0.1878856 -0.1740169 external PRESSURE = -1.6236677 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 ----------------------------------------------------------------------------------------------- 0.731E+02 0.282E+02 -.189E+02 -.731E+02 -.271E+02 0.189E+02 0.849E-02 -.103E+01 0.773E-01 -.137E-03 0.268E-03 0.113E-04 -.688E+02 -.115E+02 -.301E+02 0.678E+02 0.121E+02 0.288E+02 0.100E+01 -.547E+00 0.133E+01 0.200E-03 0.384E-04 0.485E-04 -.355E+01 0.541E+02 0.736E+02 0.892E+01 -.531E+02 -.667E+02 -.506E+01 -.109E+01 -.690E+01 -.201E-03 -.228E-03 -.306E-03 0.439E+02 -.938E+02 -.107E+03 -.448E+02 0.951E+02 0.110E+03 0.888E+00 -.131E+01 -.247E+01 -.483E-03 -.218E-03 -.144E-04 0.132E+03 -.224E+01 0.191E+02 -.134E+03 0.266E+01 -.195E+02 0.243E+01 -.436E+00 0.391E+00 0.187E-03 0.614E-04 0.651E-04 -.268E+01 0.144E+03 -.148E+02 0.323E+01 -.146E+03 0.150E+02 -.549E+00 0.212E+01 -.258E+00 -.215E-03 0.207E-03 0.112E-05 -.864E+02 0.791E+00 0.122E+03 0.856E+02 -.149E+01 -.124E+03 0.720E+00 0.632E+00 0.220E+01 0.201E-03 0.684E-04 0.109E-03 -.118E+03 -.608E+02 -.332E+02 0.120E+03 0.615E+02 0.332E+02 -.172E+01 -.628E+00 -.538E-01 -.236E-04 -.718E-04 -.541E-05 0.192E+02 0.475E+02 -.131E+03 -.197E+02 -.481E+02 0.133E+03 0.557E+00 0.619E+00 -.237E+01 0.250E-03 0.118E-03 0.696E-05 -.310E+02 -.138E+03 0.824E+02 0.622E+02 0.136E+03 -.680E+02 -.312E+02 0.268E+01 -.144E+02 -.660E-03 0.154E-03 -.428E-03 0.254E+02 -.471E+02 -.143E+02 -.274E+02 0.497E+02 0.147E+02 0.182E+01 -.260E+01 -.302E+00 -.463E-04 -.175E-04 -.374E-05 -.118E+02 -.810E+01 -.486E+02 0.137E+02 0.761E+01 0.510E+02 -.198E+01 0.485E+00 -.249E+01 -.534E-04 0.408E-05 0.914E-05 0.253E+02 -.356E+02 0.361E+01 -.261E+02 0.386E+02 -.368E+01 0.786E+00 -.300E+01 0.620E-01 -.912E-05 -.360E-05 0.106E-04 0.291E+02 0.171E+02 -.261E+02 -.307E+02 -.185E+02 0.283E+02 0.160E+01 0.142E+01 -.224E+01 -.602E-05 0.206E-04 -.668E-06 0.231E+02 0.155E+02 0.364E+02 -.239E+02 -.168E+02 -.391E+02 0.769E+00 0.130E+01 0.268E+01 -.921E-05 0.121E-04 0.354E-04 -.118E+02 0.313E+02 0.289E+02 0.137E+02 -.319E+02 -.312E+02 -.189E+01 0.522E+00 0.233E+01 -.289E-04 -.148E-04 -.248E-04 0.254E+02 0.413E+02 0.539E+00 -.277E+02 -.433E+02 -.724E+00 0.233E+01 0.202E+01 0.191E+00 -.506E-05 0.666E-05 0.829E-05 -.109E+02 0.259E+02 -.372E+02 0.124E+02 -.263E+02 0.398E+02 -.155E+01 0.448E+00 -.266E+01 -.343E-04 -.305E-04 0.336E-04 0.292E+02 -.383E+02 0.101E+03 -.318E+02 0.403E+02 -.109E+03 0.244E+01 -.192E+01 0.781E+01 -.732E-04 0.231E-04 -.862E-04 -.171E+02 -.349E+02 0.363E+02 0.179E+02 0.375E+02 -.379E+02 -.719E+00 -.253E+01 0.156E+01 0.451E-04 0.244E-04 -.526E-04 -.260E+02 0.355E+02 0.317E+02 0.274E+02 -.380E+02 -.331E+02 -.126E+01 0.246E+01 0.136E+01 0.434E-04 -.390E-05 -.418E-04 -.289E+02 -.154E+02 0.274E+02 0.303E+02 0.160E+02 -.301E+02 -.138E+01 -.574E+00 0.265E+01 0.545E-04 0.336E-05 -.302E-04 -.306E+02 0.160E+02 -.239E+02 0.324E+02 -.178E+02 0.256E+02 -.178E+01 0.184E+01 -.164E+01 0.516E-04 -.183E-05 0.270E-04 -.103E+02 -.395E+02 -.221E+02 0.100E+02 0.421E+02 0.236E+02 0.263E+00 -.262E+01 -.152E+01 0.306E-04 0.159E-04 0.510E-04 0.205E+02 -.166E+02 -.310E+02 -.231E+02 0.182E+02 0.314E+02 0.256E+01 -.160E+01 -.450E+00 0.223E-05 0.306E-04 0.523E-04 -.167E+02 0.330E+01 -.453E+02 0.183E+02 -.306E+01 0.478E+02 -.167E+01 -.237E+00 -.250E+01 0.369E-04 0.200E-04 0.745E-04 0.327E+01 0.453E+02 -.156E+02 -.403E+01 -.482E+02 0.152E+02 0.759E+00 0.293E+01 0.364E+00 0.327E-05 -.315E-04 0.352E-04 0.235E+02 0.747E+02 0.433E+02 -.263E+02 -.810E+02 -.461E+02 0.282E+01 0.613E+01 0.277E+01 -.182E-04 -.133E-04 -.446E-04 0.257E+02 -.389E+02 0.736E+01 -.309E+02 0.441E+02 -.648E+01 0.510E+01 -.506E+01 -.848E+00 0.821E-05 -.252E-04 -.408E-04 ----------------------------------------------------------------------------------------------- 0.239E+02 -.420E+00 0.153E+02 -.178E-13 0.284E-13 -.746E-13 -.239E+02 0.411E+00 -.153E+02 -.889E-03 0.416E-03 -.501E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.47259 5.43215 6.22976 0.000907 0.033277 0.043650 11.05042 5.99003 6.61493 0.038115 -0.006349 0.035095 8.79049 5.45839 5.01831 0.312489 -0.129633 0.007753 5.48433 6.81629 6.49365 -0.029418 0.034674 -0.067497 2.74637 5.56304 5.94062 -0.044569 -0.020766 -0.008453 5.15127 3.81256 6.29140 -0.002109 -0.025805 0.001689 10.47126 5.77292 4.97782 -0.078795 -0.070263 -0.003306 12.59555 6.72403 6.94121 0.019966 0.009763 0.007545 10.08316 5.38243 7.93880 -0.005433 -0.002562 -0.007898 6.55070 7.09890 5.24544 0.015887 0.135283 0.043155 4.62368 8.01301 6.63684 -0.157831 0.068995 0.123698 6.39498 6.58559 7.64509 -0.026297 0.004504 -0.013165 2.38509 7.00944 5.90823 0.003436 0.003919 -0.007899 1.98114 4.87584 7.02238 -0.015793 0.002855 -0.000551 2.38356 4.93033 4.63704 -0.005435 -0.005504 -0.009333 6.08252 3.56628 5.14941 -0.005530 -0.005161 -0.007009 4.01122 2.85330 6.19586 -0.000708 -0.010056 0.006778 5.89500 3.60089 7.56691 0.006388 0.000105 0.001710 6.24243 7.31764 4.35507 -0.173150 0.063655 -0.069377 10.82993 7.01310 4.22420 0.027707 0.010874 -0.015739 11.08414 4.58305 4.32228 0.117952 -0.041337 -0.036546 13.26657 6.99680 5.63303 0.003002 0.006183 -0.005491 13.47219 5.81807 7.74497 0.007799 -0.002240 0.000233 12.46478 8.01276 7.68870 0.001786 0.006753 0.007067 8.83298 6.16764 8.16232 0.008603 0.000898 -0.000673 10.92861 5.51251 9.16880 0.007089 0.000477 0.000280 9.71629 3.94525 7.76282 0.004556 -0.005242 0.003230 8.40091 4.60957 4.62811 0.043966 -0.158293 -0.061237 8.07437 6.17381 5.13305 -0.074583 0.100993 0.032291 ----------------------------------------------------------------------------------- total drift: 0.000627 -0.008607 -0.015386 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5175778533 eV energy without entropy= -134.5366754458 energy(sigma->0) = -134.52394372 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.197 0.006 3.171 2 0.969 2.200 0.006 3.175 3 0.960 2.257 0.013 3.230 4 0.682 0.974 0.263 1.919 5 0.693 0.989 0.167 1.849 6 0.693 0.992 0.164 1.849 7 0.679 0.987 0.243 1.909 8 0.690 0.993 0.170 1.854 9 0.690 0.987 0.170 1.846 10 1.243 2.959 0.010 4.212 11 0.153 0.001 0.000 0.153 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 0.151 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.161 20 0.152 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 0.162 0.004 0.000 0.166 29 0.156 0.005 0.000 0.161 -------------------------------------------------- tot 11.15 15.56 1.21 27.92 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 149.243 User time (sec): 148.028 System time (sec): 1.216 Elapsed time (sec): 149.444 Maximum memory used (kb): 1204724. Average memory used (kb): N/A Minor page faults: 158315 Major page faults: 0 Voluntary context switches: 3690