./iterations/neb0_image08_iter11_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status: finishedvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 21:59:13 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 1.50 3 1.71 2 1.75 8 0.840 0.560 0.578- 22 1.50 23 1.50 24 1.50 2 1.74 9 0.672 0.448 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.437 0.591 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 0.405 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 1.50 21 0.739 0.382 0.360- 7 1.49 22 0.885 0.583 0.469- 8 1.50 23 0.898 0.485 0.645- 8 1.50 24 0.831 0.668 0.641- 8 1.50 25 0.589 0.514 0.680- 9 1.49 26 0.729 0.459 0.764- 9 1.50 27 0.648 0.329 0.647- 9 1.49 28 0.560 0.384 0.386- 3 1.01 29 0.538 0.515 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) 0.298183440 0.452831070 0.519132470 0.736734380 0.499121960 0.551278140 0.585931450 0.455108890 0.418197840 0.365749990 0.567990070 0.541029820 0.183025740 0.463641670 0.495069240 0.343354760 0.317752580 0.524294720 0.697954420 0.481067260 0.414811470 0.839741880 0.560272800 0.578413990 0.672268720 0.448499960 0.661558540 0.437057170 0.591015650 0.437162270 0.308294990 0.667714450 0.552964070 0.426259310 0.548845040 0.637090820 0.158935700 0.584155960 0.492373680 0.132014090 0.406362750 0.585210370 0.158835080 0.410920040 0.386427450 0.405452760 0.297255470 0.429132890 0.267348650 0.237822150 0.516312540 0.392926870 0.300127440 0.630574950 0.416248890 0.609755520 0.362997440 0.722042110 0.584415570 0.351988420 0.738852140 0.381936030 0.360249130 0.884500030 0.583011050 0.469411320 0.898207640 0.484780710 0.645421170 0.831038510 0.667694930 0.640716970 0.588897420 0.513942970 0.680180460 0.728646200 0.459336300 0.764068870 0.647811800 0.328715820 0.646876920 0.560001260 0.384263520 0.385717720 0.538118570 0.514610680 0.427756860 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) 0.29818344 0.45283107 0.51913247 0.73673438 0.49912196 0.55127814 0.58593145 0.45510889 0.41819784 0.36574999 0.56799007 0.54102982 0.18302574 0.46364167 0.49506924 0.34335476 0.31775258 0.52429472 0.69795442 0.48106726 0.41481147 0.83974188 0.56027280 0.57841399 0.67226872 0.44849996 0.66155854 0.43705717 0.59101565 0.43716227 0.30829499 0.66771445 0.55296407 0.42625931 0.54884504 0.63709082 0.15893570 0.58415596 0.49237368 0.13201409 0.40636275 0.58521037 0.15883508 0.41092004 0.38642745 0.40545276 0.29725547 0.42913289 0.26734865 0.23782215 0.51631254 0.39292687 0.30012744 0.63057495 0.41624889 0.60975552 0.36299744 0.72204211 0.58441557 0.35198842 0.73885214 0.38193603 0.36024913 0.88450003 0.58301105 0.46941132 0.89820764 0.48478071 0.64542117 0.83103851 0.66769493 0.64071697 0.58889742 0.51394297 0.68018046 0.72864620 0.45933630 0.76406887 0.64781180 0.32871582 0.64687692 0.56000126 0.38426352 0.38571772 0.53811857 0.51461068 0.42775686 position of ions in cartesian coordinates (Angst): 4.47275160 5.43397284 6.22958964 11.05101570 5.98946352 6.61533768 8.78897175 5.46130668 5.01837408 5.48624985 6.81588084 6.49235784 2.74538610 5.56370004 5.94083088 5.15032140 3.81303096 6.29153664 10.46931630 5.77280712 4.97773764 12.59612820 6.72327360 6.94096788 10.08403080 5.38199952 7.93870248 6.55585755 7.09218780 5.24594724 4.62442485 8.01257340 6.63556884 6.39388965 6.58614048 7.64508984 2.38403550 7.00987152 5.90848416 1.98021135 4.87635300 7.02252444 2.38252620 4.93104048 4.63712940 6.08179140 3.56706564 5.14959468 4.01022975 2.85386580 6.19575048 5.89390305 3.60152928 7.56689940 6.24373335 7.31706624 4.35596928 10.83063165 7.01298684 4.22386104 11.08278210 4.58323236 4.32298956 13.26750045 6.99613260 5.63293584 13.47311460 5.81736852 7.74505404 12.46557765 8.01233916 7.68860364 8.83346130 6.16731564 8.16216552 10.92969300 5.51203560 9.16882644 9.71717700 3.94458984 7.76252304 8.40001890 4.61116224 4.62861264 8.07177855 6.17532816 5.13308232 -------------------------------------------------------------------------------------------------------- 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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) : 0.4077275E+03 (-0.1590534E+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 = 1942.23101351 -Hartree energ DENC = -3453.45322950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87008064 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03582062 eigenvalues EBANDS = -341.54993436 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.72749122 eV energy without entropy = 407.76331184 energy(sigma->0) = 407.73943143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4194019E+03 (-0.3996646E+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 = 1942.23101351 -Hartree energ DENC = -3453.45322950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87008064 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01591826 eigenvalues EBANDS = -761.00360049 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.67443604 eV energy without entropy = -11.69035430 energy(sigma->0) = -11.67974213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1289087E+03 (-0.1282057E+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 = 1942.23101351 -Hartree energ DENC = -3453.45322950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87008064 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01263485 eigenvalues EBANDS = -889.90904386 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.58316281 eV energy without entropy = -140.59579766 energy(sigma->0) = -140.58737443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8403548E+01 (-0.8384956E+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 = 1942.23101351 -Hartree energ DENC = -3453.45322950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87008064 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01846331 eigenvalues EBANDS = -898.31842008 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.98671058 eV energy without entropy = -149.00517389 energy(sigma->0) = -148.99286501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2247632E+00 (-0.2246486E+00) number of electron 63.9999989 magnetization augmentation part 1.0327760 magnetization Broyden mixing: rms(total) = 0.24835E+01 rms(broyden)= 0.24823E+01 rms(prec ) = 0.27969E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3453.45322950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.87008064 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01872332 eigenvalues EBANDS = -898.54344333 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.21147381 eV energy without entropy = -149.23019714 energy(sigma->0) = -149.21771492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 443 total energy-change (2. order) : 0.1240012E+02 (-0.3665218E+01) number of electron 63.9999992 magnetization augmentation part 0.5954646 magnetization Broyden mixing: rms(total) = 0.13122E+01 rms(broyden)= 0.13120E+01 rms(prec ) = 0.14053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 1.2778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3566.67699188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.66033988 PAW double counting = 3175.65178946 -3076.96133026 entropy T*S EENTRO = 0.01973869 eigenvalues EBANDS = -779.38190743 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.81135660 eV energy without entropy = -136.83109529 energy(sigma->0) = -136.81793617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1490375E+01 (-0.4789717E+00) number of electron 63.9999992 magnetization augmentation part 0.4689620 magnetization Broyden mixing: rms(total) = 0.59884E+00 rms(broyden)= 0.59862E+00 rms(prec ) = 0.66145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 1.2883 1.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3612.07747388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.47656139 PAW double counting = 5355.16141099 -5256.97965388 entropy T*S EENTRO = 0.01811022 eigenvalues EBANDS = -735.79694176 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.32098196 eV energy without entropy = -135.33909219 energy(sigma->0) = -135.32701870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6314351E+00 (-0.9054836E-01) number of electron 63.9999992 magnetization augmentation part 0.4982400 magnetization Broyden mixing: rms(total) = 0.20646E+00 rms(broyden)= 0.20644E+00 rms(prec ) = 0.24849E+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 = 1942.23101351 -Hartree energ DENC = -3632.66247324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.30020626 PAW double counting = 6244.20648341 -6146.22430066 entropy T*S EENTRO = 0.01856233 eigenvalues EBANDS = -716.20502992 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.68954689 eV energy without entropy = -134.70810922 energy(sigma->0) = -134.69573433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1634629E+00 (-0.2749606E-01) number of electron 63.9999992 magnetization augmentation part 0.5051300 magnetization Broyden mixing: rms(total) = 0.57410E-01 rms(broyden)= 0.57361E-01 rms(prec ) = 0.94940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 2.2161 1.0418 1.1943 1.1943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3654.57338070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.79826090 PAW double counting = 6694.45501677 -6596.60734483 entropy T*S EENTRO = 0.01871823 eigenvalues EBANDS = -695.49435926 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.52608394 eV energy without entropy = -134.54480217 energy(sigma->0) = -134.53232335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2336917E-01 (-0.5975984E-02) number of electron 63.9999992 magnetization augmentation part 0.4980406 magnetization Broyden mixing: rms(total) = 0.39749E-01 rms(broyden)= 0.39731E-01 rms(prec ) = 0.67093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5554 2.2229 2.2229 0.9595 1.1859 1.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3663.26592552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.13081154 PAW double counting = 6697.65645261 -6599.80264700 entropy T*S EENTRO = 0.01903685 eigenvalues EBANDS = -687.11744820 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50271477 eV energy without entropy = -134.52175162 energy(sigma->0) = -134.50906039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.9746063E-02 (-0.1108850E-02) number of electron 63.9999992 magnetization augmentation part 0.4985459 magnetization Broyden mixing: rms(total) = 0.16366E-01 rms(broyden)= 0.16362E-01 rms(prec ) = 0.39589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 2.4744 2.4744 0.9990 0.9990 1.1487 1.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3669.05013671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.25888321 PAW double counting = 6650.01505930 -6552.12195046 entropy T*S EENTRO = 0.01883069 eigenvalues EBANDS = -681.49065968 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49296871 eV energy without entropy = -134.51179940 energy(sigma->0) = -134.49924561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.3578660E-02 (-0.6531688E-03) number of electron 63.9999992 magnetization augmentation part 0.4987315 magnetization Broyden mixing: rms(total) = 0.13791E-01 rms(broyden)= 0.13789E-01 rms(prec ) = 0.28510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 2.7865 2.6424 0.9363 1.1496 1.1496 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3674.10037716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.42050015 PAW double counting = 6653.63648038 -6555.73416849 entropy T*S EENTRO = 0.01890155 eigenvalues EBANDS = -676.60773143 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48939005 eV energy without entropy = -134.50829161 energy(sigma->0) = -134.49569057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.4183720E-02 (-0.5532500E-03) number of electron 63.9999992 magnetization augmentation part 0.4979954 magnetization Broyden mixing: rms(total) = 0.10446E-01 rms(broyden)= 0.10441E-01 rms(prec ) = 0.18235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7135 3.8537 2.3315 2.3315 1.1568 1.1568 0.9624 0.9575 0.9575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3677.97433517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47083309 PAW double counting = 6626.29642524 -6528.37904068 entropy T*S EENTRO = 0.01904500 eigenvalues EBANDS = -672.80350619 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49357377 eV energy without entropy = -134.51261877 energy(sigma->0) = -134.49992211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5809984E-02 (-0.2664707E-03) number of electron 63.9999992 magnetization augmentation part 0.4984413 magnetization Broyden mixing: rms(total) = 0.82627E-02 rms(broyden)= 0.82586E-02 rms(prec ) = 0.11989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7072 4.2647 2.3827 2.3827 1.2119 1.2119 0.9337 0.9462 1.0154 1.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3680.65941052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.51820955 PAW double counting = 6627.13264261 -6529.21354271 entropy T*S EENTRO = 0.01902335 eigenvalues EBANDS = -670.17331097 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49938376 eV energy without entropy = -134.51840710 energy(sigma->0) = -134.50572487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5204695E-02 (-0.1983676E-03) number of electron 63.9999992 magnetization augmentation part 0.4992661 magnetization Broyden mixing: rms(total) = 0.50054E-02 rms(broyden)= 0.50004E-02 rms(prec ) = 0.76651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7502 5.0604 2.3733 2.3733 1.2192 1.2192 1.0263 1.0423 1.0423 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.21053729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.50936816 PAW double counting = 6627.55059299 -6529.63487180 entropy T*S EENTRO = 0.01898537 eigenvalues EBANDS = -669.61513083 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50458845 eV energy without entropy = -134.52357383 energy(sigma->0) = -134.51091691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3395324E-02 (-0.4491182E-04) number of electron 63.9999992 magnetization augmentation part 0.4989330 magnetization Broyden mixing: rms(total) = 0.41809E-02 rms(broyden)= 0.41793E-02 rms(prec ) = 0.60302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7780 5.5096 2.7557 2.2648 1.3926 1.2475 1.2475 1.1190 0.9636 0.9636 1.0471 1.0471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.48297235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.50317601 PAW double counting = 6631.99042269 -6534.07508382 entropy T*S EENTRO = 0.01899737 eigenvalues EBANDS = -669.33952861 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50798377 eV energy without entropy = -134.52698115 energy(sigma->0) = -134.51431623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2455275E-02 (-0.1516106E-04) number of electron 63.9999992 magnetization augmentation part 0.4990348 magnetization Broyden mixing: rms(total) = 0.28517E-02 rms(broyden)= 0.28516E-02 rms(prec ) = 0.42589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9195 6.7959 3.0768 2.2089 2.2089 1.0876 1.0876 1.2020 1.2020 1.1693 0.9397 1.0276 1.0276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.60302803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49331153 PAW double counting = 6631.63024957 -6533.71454619 entropy T*S EENTRO = 0.01899765 eigenvalues EBANDS = -669.21242852 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51043905 eV energy without entropy = -134.52943670 energy(sigma->0) = -134.51677160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2634778E-02 (-0.3600939E-04) number of electron 63.9999992 magnetization augmentation part 0.4988920 magnetization Broyden mixing: rms(total) = 0.11472E-02 rms(broyden)= 0.11456E-02 rms(prec ) = 0.19899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9323 7.1674 3.5791 2.3615 2.3615 1.1152 1.1152 1.0943 1.0943 1.1695 1.1695 1.0300 0.9310 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.75382802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48998287 PAW double counting = 6633.55871411 -6535.64324673 entropy T*S EENTRO = 0.01902031 eigenvalues EBANDS = -669.06072132 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51307383 eV energy without entropy = -134.53209414 energy(sigma->0) = -134.51941393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9108518E-03 (-0.7853703E-05) number of electron 63.9999992 magnetization augmentation part 0.4987125 magnetization Broyden mixing: rms(total) = 0.13646E-02 rms(broyden)= 0.13640E-02 rms(prec ) = 0.17786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8979 7.4997 3.6147 2.3439 2.3439 1.1693 1.1693 1.1186 1.1186 1.0999 1.0999 1.1586 1.0688 0.9433 0.8216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.78267309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48884045 PAW double counting = 6634.19539319 -6536.28048256 entropy T*S EENTRO = 0.01901691 eigenvalues EBANDS = -669.03108451 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51398468 eV energy without entropy = -134.53300159 energy(sigma->0) = -134.52032365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.3590049E-03 (-0.2040617E-05) number of electron 63.9999992 magnetization augmentation part 0.4985912 magnetization Broyden mixing: rms(total) = 0.96756E-03 rms(broyden)= 0.96732E-03 rms(prec ) = 0.13043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0633 8.1208 4.6666 2.7085 2.7085 2.1329 1.1370 1.1370 1.0082 1.0082 1.1783 1.1783 1.1835 0.9391 0.9391 0.9039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.82294635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.49050635 PAW double counting = 6633.92155263 -6536.00680923 entropy T*S EENTRO = 0.01901414 eigenvalues EBANDS = -668.99266617 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51434368 eV energy without entropy = -134.53335782 energy(sigma->0) = -134.52068173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5186435E-03 (-0.5404739E-05) number of electron 63.9999992 magnetization augmentation part 0.4986989 magnetization Broyden mixing: rms(total) = 0.45603E-03 rms(broyden)= 0.45546E-03 rms(prec ) = 0.57022E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0188 8.3948 4.9699 2.8222 2.3977 2.0783 1.1375 1.1375 1.3590 1.1658 1.1658 0.9938 0.9938 0.9866 0.9866 0.9046 0.8065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.79799105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48890916 PAW double counting = 6631.81303347 -6533.89767133 entropy T*S EENTRO = 0.01900987 eigenvalues EBANDS = -669.01715740 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51486233 eV energy without entropy = -134.53387220 energy(sigma->0) = -134.52119895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) :-0.2945496E-04 (-0.4240070E-06) number of electron 63.9999992 magnetization augmentation part 0.4987770 magnetization Broyden mixing: rms(total) = 0.35849E-03 rms(broyden)= 0.35835E-03 rms(prec ) = 0.45184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9959 8.4075 5.1818 2.8423 2.4840 1.7499 1.7499 1.1194 1.1194 1.0072 1.0072 1.2010 1.2010 1.0120 1.0120 0.9641 0.9641 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.80066169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48888290 PAW double counting = 6632.23149241 -6534.31611074 entropy T*S EENTRO = 0.01901014 eigenvalues EBANDS = -669.01450974 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51489178 eV energy without entropy = -134.53390192 energy(sigma->0) = -134.52122850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 313 total energy-change (2. order) :-0.6193637E-04 (-0.3102640E-06) number of electron 63.9999992 magnetization augmentation part 0.4987782 magnetization Broyden mixing: rms(total) = 0.14135E-03 rms(broyden)= 0.14120E-03 rms(prec ) = 0.20477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0856 8.8192 5.9435 3.2616 2.4734 2.1572 1.9703 1.6598 1.1207 1.1207 1.1641 1.1641 1.0077 1.0077 1.0205 1.0205 0.9264 0.8515 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.80031511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48874566 PAW double counting = 6632.59474496 -6534.67936162 entropy T*S EENTRO = 0.01901025 eigenvalues EBANDS = -669.01478280 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51495372 eV energy without entropy = -134.53396397 energy(sigma->0) = -134.52129047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3664300E-04 (-0.2896884E-06) number of electron 63.9999992 magnetization augmentation part 0.4987440 magnetization Broyden mixing: rms(total) = 0.13823E-03 rms(broyden)= 0.13817E-03 rms(prec ) = 0.16535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0829 8.9533 6.1973 3.5812 2.5844 2.2212 1.7275 1.4500 1.4500 1.1195 1.1195 1.1994 1.1994 1.0273 1.0273 0.9897 0.9897 0.9612 0.8883 0.8883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.81267751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48929523 PAW double counting = 6632.86380855 -6534.94848772 entropy T*S EENTRO = 0.01901075 eigenvalues EBANDS = -669.00294461 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51499036 eV energy without entropy = -134.53400112 energy(sigma->0) = -134.52132728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.8357291E-05 (-0.6108049E-07) number of electron 63.9999992 magnetization augmentation part 0.4987440 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1942.23101351 -Hartree energ DENC = -3681.81410090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48922060 PAW double counting = 6632.74054806 -6534.82523099 entropy T*S EENTRO = 0.01901071 eigenvalues EBANDS = -669.00145114 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.51499872 eV energy without entropy = -134.53400943 energy(sigma->0) = -134.52133562 -------------------------------------------------------------------------------------------------------- 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 -72.5058 2 -71.7879 3 -71.7815 4 -93.4247 5 -93.0512 6 -93.1365 7 -92.5312 8 -92.5602 9 -92.5049 10 -80.4613 11 -40.2975 12 -40.2371 13 -40.2762 14 -40.1276 15 -40.1417 16 -40.2676 17 -40.3793 18 -40.2639 19 -44.7840 20 -39.5210 21 -39.5192 22 -39.8208 23 -39.7111 24 -39.6887 25 -39.6232 26 -39.6769 27 -39.6674 28 -42.6498 29 -42.1992 E-fermi : -4.9090 XC(G=0): -1.8551 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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 2176.01207 -110.63917 -123.14387 199.70138 -69.24177 35.12363 Hartree 2505.48223 602.69633 573.63581 113.81693 -54.47453 28.21931 E(xc) -230.38673 -231.13903 -231.09110 0.10791 -0.00888 0.10119 Local -5321.98445 -1147.24838 -1102.58793 -309.01491 124.51262 -58.89712 n-local 108.70705 106.70119 104.38122 1.67465 0.59292 0.55805 augment -20.28640 -20.00861 -20.96130 0.00301 0.20467 -0.26808 Kinetic 775.72816 791.81622 791.28321 -7.11172 -1.33624 -5.13520 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.2587715 -2.3521635 -3.0146726 -0.8227474 0.2487858 -0.2982186 in kB -0.9336922 -1.7447144 -2.2361297 -0.6102719 0.1845366 -0.2212033 external PRESSURE = -1.6381788 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 ----------------------------------------------------------------------------------------------- 0.734E+02 0.281E+02 -.189E+02 -.735E+02 -.270E+02 0.189E+02 0.110E-01 -.107E+01 0.724E-01 -.140E-03 0.250E-03 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0.747E-04 0.327E+01 0.453E+02 -.155E+02 -.402E+01 -.482E+02 0.152E+02 0.758E+00 0.293E+01 0.364E+00 0.453E-05 -.333E-04 0.382E-04 0.234E+02 0.747E+02 0.433E+02 -.262E+02 -.810E+02 -.461E+02 0.281E+01 0.612E+01 0.276E+01 -.372E-04 -.528E-04 -.644E-04 0.255E+02 -.387E+02 0.739E+01 -.306E+02 0.439E+02 -.651E+01 0.511E+01 -.506E+01 -.848E+00 -.334E-04 0.136E-04 -.365E-04 ----------------------------------------------------------------------------------------------- 0.239E+02 -.683E+00 0.152E+02 -.142E-13 0.355E-13 -.622E-14 -.239E+02 0.670E+00 -.152E+02 -.761E-03 0.428E-03 -.485E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.47275 5.43397 6.22959 -0.027402 -0.006074 0.036077 11.05102 5.98946 6.61534 0.030449 -0.007014 0.007380 8.78897 5.46131 5.01837 0.311441 -0.187866 -0.009652 5.48625 6.81588 6.49236 -0.056103 0.044100 -0.039876 2.74539 5.56370 5.94083 -0.022273 -0.018214 -0.007412 5.15032 3.81303 6.29154 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8.16217 0.013183 -0.002735 -0.000525 10.92969 5.51204 9.16883 0.003769 -0.000344 -0.001495 9.71718 3.94459 7.76252 0.004411 -0.001862 0.004036 8.40002 4.61116 4.62861 0.052548 -0.134405 -0.048405 8.07178 6.17533 5.13308 -0.072632 0.108596 0.033397 ----------------------------------------------------------------------------------- total drift: 0.004755 -0.011998 -0.015398 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5149987200 eV energy without entropy= -134.5340094256 energy(sigma->0) = -134.52133562 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.196 0.006 3.171 2 0.969 2.200 0.006 3.175 3 0.960 2.258 0.013 3.231 4 0.682 0.975 0.263 1.920 5 0.693 0.988 0.166 1.848 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 2.958 0.010 4.211 11 0.152 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 0.160 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 411351. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3184. 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): 150.940 User time (sec): 149.808 System time (sec): 1.132 Elapsed time (sec): 151.090 Maximum memory used (kb): 1207620. Average memory used (kb): N/A Minor page faults: 165400 Major page faults: 0 Voluntary context switches: 2582