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 2024.09.20 04:36:40 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 F 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 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.317 0.766 0.532- 6 1.58 5 1.58 4 1.58 3 1.82 2 0.337 0.308 0.535- 10 1.58 8 1.58 12 1.59 7 1.59 3 0.428 0.622 0.527- 9 1.43 11 1.45 1 1.82 4 0.318 0.843 0.394- 1 1.58 5 0.371 0.857 0.649- 1 1.58 6 0.171 0.717 0.566- 1 1.58 7 0.253 0.431 0.592- 2 1.59 8 0.333 0.196 0.647- 2 1.58 9 0.552 0.685 0.492- 3 1.43 10 0.263 0.260 0.404- 2 1.58 11 0.389 0.557 0.404- 3 1.45 12 0.491 0.331 0.507- 2 1.59 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.316928570 0.766371970 0.531876220 0.336866850 0.307813660 0.535435810 0.428442320 0.622175790 0.526792540 0.318283940 0.842947070 0.393630030 0.371234300 0.856796190 0.649461920 0.171033750 0.717120650 0.565752540 0.253109750 0.430967570 0.591541140 0.332628860 0.195543910 0.647208720 0.552146150 0.684791260 0.491896480 0.263375540 0.259935530 0.403522970 0.389395150 0.557131120 0.403624540 0.490958570 0.331157020 0.506527880 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*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 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= -0.229E-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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.31692857 0.76637197 0.53187622 0.33686685 0.30781366 0.53543581 0.42844232 0.62217579 0.52679254 0.31828394 0.84294707 0.39363003 0.37123430 0.85679619 0.64946192 0.17103375 0.71712065 0.56575254 0.25310975 0.43096757 0.59154114 0.33262886 0.19554391 0.64720872 0.55214615 0.68479126 0.49189648 0.26337554 0.25993553 0.40352297 0.38939515 0.55713112 0.40362454 0.49095857 0.33115702 0.50652788 position of ions in cartesian coordinates (Angst): 3.16928570 7.66371970 5.31876220 3.36866850 3.07813660 5.35435810 4.28442320 6.22175790 5.26792540 3.18283940 8.42947070 3.93630030 3.71234300 8.56796190 6.49461920 1.71033750 7.17120650 5.65752540 2.53109750 4.30967570 5.91541140 3.32628860 1.95543910 6.47208720 5.52146150 6.84791260 4.91896480 2.63375540 2.59935530 4.03522970 3.89395150 5.57131120 4.03624540 4.90958570 3.31157020 5.06527880 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2278 Maximum index for augmentation-charges 4056 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7913716E+03 (-0.2603934E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7421.07771041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66415625 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00458662 eigenvalues EBANDS = -463.93423950 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.37162523 eV energy without entropy = 791.37621184 energy(sigma->0) = 791.37315410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6916207E+03 (-0.6758017E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7421.07771041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66415625 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00269572 eigenvalues EBANDS = -1155.56223282 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.75091424 eV energy without entropy = 99.74821852 energy(sigma->0) = 99.75001567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1630093E+03 (-0.1624869E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7421.07771041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66415625 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00402505 eigenvalues EBANDS = -1318.57290944 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25843306 eV energy without entropy = -63.26245810 energy(sigma->0) = -63.25977474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.4762447E+01 (-0.4752172E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7421.07771041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66415625 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164721 eigenvalues EBANDS = -1323.34297818 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.02087963 eV energy without entropy = -68.03252684 energy(sigma->0) = -68.02476203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.6581413E-01 (-0.6559586E-01) number of electron 75.9999977 magnetization augmentation part 12.0596559 magnetization Broyden mixing: rms(total) = 0.19767E+01 rms(broyden)= 0.19722E+01 rms(prec ) = 0.22641E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7421.07771041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66415625 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1323.40874153 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.08669375 eV energy without entropy = -68.09829019 energy(sigma->0) = -68.09055923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) : 0.4600685E+01 (-0.1883756E+01) number of electron 75.9999977 magnetization augmentation part 11.2285884 magnetization Broyden mixing: rms(total) = 0.10880E+01 rms(broyden)= 0.10873E+01 rms(prec ) = 0.11382E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 1.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7520.18351387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26063055 PAW double counting = 6569.96366654 -6584.69971428 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1223.48131514 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48600918 eV energy without entropy = -63.49760556 energy(sigma->0) = -63.48987464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 897 total energy-change (2. order) : 0.1477521E+00 (-0.9312965E-01) number of electron 75.9999976 magnetization augmentation part 11.2009107 magnetization Broyden mixing: rms(total) = 0.39830E+00 rms(broyden)= 0.39827E+00 rms(prec ) = 0.43138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 1.0601 1.6124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7531.97638048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11667850 PAW double counting = 8060.56509944 -8073.93489771 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1213.76299391 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.33825711 eV energy without entropy = -63.34985352 energy(sigma->0) = -63.34212258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.3473280E-02 (-0.8748139E-02) number of electron 75.9999976 magnetization augmentation part 11.2018554 magnetization Broyden mixing: rms(total) = 0.13722E+00 rms(broyden)= 0.13721E+00 rms(prec ) = 0.15304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 2.3738 1.0639 1.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7538.49804548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.56301126 PAW double counting = 8849.23768237 -8861.82727212 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1208.46439690 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.33478383 eV energy without entropy = -63.34638023 energy(sigma->0) = -63.33864929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1059352E-01 (-0.1782037E-02) number of electron 75.9999977 magnetization augmentation part 11.1979564 magnetization Broyden mixing: rms(total) = 0.32223E-01 rms(broyden)= 0.32210E-01 rms(prec ) = 0.38496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 2.4229 1.6851 1.0147 1.0147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7543.74231026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89821461 PAW double counting = 9260.07239566 -9272.26537736 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1203.96253704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34537735 eV energy without entropy = -63.35697376 energy(sigma->0) = -63.34924282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2133081E-02 (-0.5254104E-03) number of electron 75.9999976 magnetization augmentation part 11.1956331 magnetization Broyden mixing: rms(total) = 0.15283E-01 rms(broyden)= 0.15271E-01 rms(prec ) = 0.19599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 2.4728 1.8226 0.9708 0.9708 0.9511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7545.16352161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95023533 PAW double counting = 9224.38024917 -9236.55064658 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1202.61806379 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34751043 eV energy without entropy = -63.35910685 energy(sigma->0) = -63.35137590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8939484E-03 (-0.6415106E-04) number of electron 75.9999976 magnetization augmentation part 11.1965880 magnetization Broyden mixing: rms(total) = 0.74170E-02 rms(broyden)= 0.74141E-02 rms(prec ) = 0.11421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 2.5295 2.0662 1.1603 1.1603 1.0014 0.8262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7545.41123171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95186675 PAW double counting = 9209.87348627 -9222.03512538 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1202.38163735 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34840438 eV energy without entropy = -63.36000079 energy(sigma->0) = -63.35226985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1388057E-02 (-0.3656261E-04) number of electron 75.9999976 magnetization augmentation part 11.1971883 magnetization Broyden mixing: rms(total) = 0.32143E-02 rms(broyden)= 0.32112E-02 rms(prec ) = 0.65518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 2.7498 2.3976 1.4665 1.0034 1.0034 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7545.85166014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95684903 PAW double counting = 9188.91363568 -9201.07497634 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.94787771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.34979244 eV energy without entropy = -63.36138885 energy(sigma->0) = -63.35365791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.9769221E-03 (-0.1339426E-04) number of electron 75.9999976 magnetization augmentation part 11.1967920 magnetization Broyden mixing: rms(total) = 0.31945E-02 rms(broyden)= 0.31938E-02 rms(prec ) = 0.47251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5363 2.8856 2.4123 1.9097 1.1244 1.1244 1.0108 0.9115 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.24956576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96411608 PAW double counting = 9181.17702014 -9193.34134364 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.55523322 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35076936 eV energy without entropy = -63.36236577 energy(sigma->0) = -63.35463483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.7629278E-03 (-0.1385341E-04) number of electron 75.9999976 magnetization augmentation part 11.1960429 magnetization Broyden mixing: rms(total) = 0.15499E-02 rms(broyden)= 0.15488E-02 rms(prec ) = 0.26477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 3.2800 2.4809 2.2607 1.3277 1.0385 1.0385 0.8748 0.9660 0.9660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.55739899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96931424 PAW double counting = 9187.71528249 -9199.88050722 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.25245986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35153229 eV energy without entropy = -63.36312870 energy(sigma->0) = -63.35539776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 747 total energy-change (2. order) :-0.3124665E-03 (-0.3201451E-05) number of electron 75.9999976 magnetization augmentation part 11.1964595 magnetization Broyden mixing: rms(total) = 0.60698E-03 rms(broyden)= 0.60607E-03 rms(prec ) = 0.13637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6744 4.1380 2.6761 2.2353 1.6128 1.1456 1.0568 1.0568 0.9444 0.9393 0.9393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.65322796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96675671 PAW double counting = 9189.76731327 -9201.92974284 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.15718098 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35184475 eV energy without entropy = -63.36344117 energy(sigma->0) = -63.35571022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1869227E-03 (-0.1517296E-05) number of electron 75.9999976 magnetization augmentation part 11.1964814 magnetization Broyden mixing: rms(total) = 0.44058E-03 rms(broyden)= 0.44012E-03 rms(prec ) = 0.85083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7458 4.8978 2.6768 2.3341 1.9295 1.1689 1.1689 1.0997 1.0997 0.9512 0.9512 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.75000696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96686426 PAW double counting = 9190.13501661 -9202.29786831 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.06027433 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35203168 eV energy without entropy = -63.36362809 energy(sigma->0) = -63.35589715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1225043E-03 (-0.7582145E-06) number of electron 75.9999976 magnetization augmentation part 11.1964806 magnetization Broyden mixing: rms(total) = 0.23833E-03 rms(broyden)= 0.23821E-03 rms(prec ) = 0.47535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8607 6.0001 2.9659 2.4658 2.1507 1.5770 1.1042 1.1042 0.9346 0.9346 0.9070 1.0922 1.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.79587368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96727306 PAW double counting = 9190.17906177 -9202.34182071 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1201.01503166 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35215418 eV energy without entropy = -63.36375059 energy(sigma->0) = -63.35601965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.6832544E-04 (-0.4193270E-06) number of electron 75.9999976 magnetization augmentation part 11.1964567 magnetization Broyden mixing: rms(total) = 0.12530E-03 rms(broyden)= 0.12523E-03 rms(prec ) = 0.25264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9363 6.5980 3.1802 2.7022 2.3707 1.7613 1.2284 1.2284 1.0878 1.0878 1.1361 0.9348 0.9348 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.82049780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96753124 PAW double counting = 9189.82601167 -9201.98901001 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.99049465 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35222251 eV energy without entropy = -63.36381892 energy(sigma->0) = -63.35608798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.3861662E-04 (-0.2468547E-06) number of electron 75.9999976 magnetization augmentation part 11.1964647 magnetization Broyden mixing: rms(total) = 0.11793E-03 rms(broyden)= 0.11788E-03 rms(prec ) = 0.15650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9273 6.9359 3.6108 2.6779 2.2774 1.9587 1.4604 1.1015 1.1015 1.0906 1.0906 0.9392 0.9392 0.9193 0.8791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.82553214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96741234 PAW double counting = 9189.49339446 -9201.65630529 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.98546754 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35226112 eV energy without entropy = -63.36385754 energy(sigma->0) = -63.35612659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6612746E-05 (-0.5589876E-07) number of electron 75.9999976 magnetization augmentation part 11.1964647 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1927.91013685 -Hartree energ DENC = -7546.82805081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96743797 PAW double counting = 9189.62181739 -9201.78469111 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.98301822 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.35226774 eV energy without entropy = -63.36386415 energy(sigma->0) = -63.35613321 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.0655 2 -95.8281 3 -76.8518 4 -86.0582 5 -86.0638 6 -86.0833 7 -85.7057 8 -85.5423 9 -86.3469 10 -85.6554 11 -86.3884 12 -85.6464 E-fermi : -6.3394 XC(G=0): -2.1573 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7089 2.00000 2 -30.7032 2.00000 3 -30.5088 2.00000 4 -30.0594 2.00000 5 -30.0425 2.00000 6 -29.8560 2.00000 7 -29.6959 2.00000 8 -29.6158 2.00000 9 -29.4992 2.00000 10 -20.0729 2.00000 11 -14.5495 2.00000 12 -14.0152 2.00000 13 -13.8996 2.00000 14 -13.0778 2.00000 15 -12.5487 2.00000 16 -12.3287 2.00000 17 -12.1978 2.00000 18 -12.1728 2.00000 19 -12.0858 2.00000 20 -11.7758 2.00000 21 -11.0162 2.00000 22 -10.9429 2.00000 23 -10.9394 2.00000 24 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0.00000 ------------------------------------------------------------------------------------- Total -11.0041247 -9.5622552 -10.6757132 1.2168518 -0.3677697 -0.1134682 in kB -17.6305591 -15.3204285 -17.1043857 1.9496124 -0.5892323 -0.1817962 external PRESSURE = -16.6851244 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.320E+02 -.409E+02 -.223E+02 -.314E+02 0.403E+02 0.222E+02 -.527E+00 0.667E+00 0.353E-01 0.916E-04 -.828E-04 -.136E-03 0.998E+01 0.558E+02 -.160E+02 -.104E+02 -.576E+02 0.165E+02 0.287E+00 0.161E+01 -.386E+00 -.119E-03 0.307E-04 -.257E-03 -.549E+02 0.275E+02 -.205E+03 0.509E+02 -.460E+02 0.238E+03 0.411E+01 0.186E+02 -.334E+02 -.183E-04 0.130E-03 0.324E-03 0.610E+02 -.216E+03 0.348E+03 -.605E+02 0.241E+03 -.393E+03 -.448E+00 -.244E+02 0.446E+02 0.603E-04 0.176E-03 -.218E-04 -.888E+02 -.192E+03 -.328E+03 0.106E+03 0.221E+03 0.366E+03 -.174E+02 -.294E+02 -.380E+02 0.359E-04 -.319E-03 -.130E-03 0.414E+03 -.106E+02 -.108E+03 -.461E+03 -.551E+01 0.119E+03 0.474E+02 0.160E+02 -.111E+02 0.166E-03 -.299E-04 0.306E-04 0.283E+03 -.455E+02 -.230E+03 -.309E+03 0.825E+02 0.248E+03 0.269E+02 -.372E+02 -.174E+02 0.143E-03 0.173E-03 -.284E-03 0.249E+02 0.202E+03 -.302E+03 -.258E+02 -.237E+03 0.337E+03 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0.072758 0.147739 -0.050059 3.18284 8.42947 3.93630 0.000702 0.069046 0.036915 3.71234 8.56796 6.49462 0.019817 0.025893 -0.025298 1.71034 7.17121 5.65753 -0.037493 -0.074880 -0.026851 2.53110 4.30968 5.91541 0.227130 -0.228705 0.074292 3.32629 1.95544 6.47209 -0.140297 -0.138244 -0.029555 5.52146 6.84791 4.91896 0.083009 0.026900 0.013691 2.63376 2.59936 4.03523 0.117591 -0.076591 0.016174 3.89395 5.57131 4.03625 -0.027995 0.202236 -0.172424 4.90959 3.31157 5.06528 -0.222389 0.139224 0.036762 ----------------------------------------------------------------------------------- total drift: -0.016252 0.005115 -0.027919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.3522677356 eV energy without entropy= -63.3638641481 energy(sigma->0) = -63.35613321 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.638 0.945 0.491 2.074 2 0.611 0.949 0.549 2.110 3 1.066 1.830 0.038 2.934 4 1.476 3.746 0.006 5.228 5 1.476 3.746 0.006 5.228 6 1.476 3.747 0.006 5.229 7 1.475 3.751 0.006 5.232 8 1.474 3.752 0.006 5.232 9 1.494 3.643 0.011 5.148 10 1.475 3.750 0.006 5.230 11 1.494 3.646 0.010 5.150 12 1.475 3.748 0.006 5.230 -------------------------------------------------- tot 15.63 37.25 1.14 54.03 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 175.070 User time (sec): 174.158 System time (sec): 0.912 Elapsed time (sec): 175.265 Maximum memory used (kb): 905868. Average memory used (kb): N/A Minor page faults: 140233 Major page faults: 0 Voluntary context switches: 2817