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 02:20:57 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 0.300 0.749 0.545- 5 1.58 6 1.58 4 1.58 3 1.72 2 0.286 0.427 0.540- 7 1.58 8 1.58 10 1.59 3 1.74 3 0.354 0.587 0.531- 9 1.44 1 1.72 2 1.74 4 0.316 0.825 0.407- 1 1.58 5 0.385 0.827 0.654- 1 1.58 6 0.147 0.745 0.588- 1 1.58 7 0.145 0.451 0.608- 2 1.58 8 0.375 0.331 0.628- 2 1.58 9 0.490 0.593 0.484- 3 1.44 10 0.262 0.359 0.399- 2 1.59 11 0.530 0.345 0.385- 12 1.42 12 0.636 0.334 0.478- 11 1.42 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) 0.299578800 0.749234860 0.545083820 0.285624790 0.427441310 0.540158640 0.353569420 0.586795200 0.530503360 0.315558130 0.824965070 0.406908300 0.384804360 0.826776470 0.653670010 0.147287400 0.744850800 0.588232380 0.145061790 0.451345380 0.608277940 0.374980940 0.331196530 0.628382450 0.489728900 0.592597000 0.484320690 0.262441130 0.358804930 0.398884350 0.529656640 0.345001170 0.384537740 0.636111440 0.333743070 0.478311060 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) 0.29957880 0.74923486 0.54508382 0.28562479 0.42744131 0.54015864 0.35356942 0.58679520 0.53050336 0.31555813 0.82496507 0.40690830 0.38480436 0.82677647 0.65367001 0.14728740 0.74485080 0.58823238 0.14506179 0.45134538 0.60827794 0.37498094 0.33119653 0.62838245 0.48972890 0.59259700 0.48432069 0.26244113 0.35880493 0.39888435 0.52965664 0.34500117 0.38453774 0.63611144 0.33374307 0.47831106 position of ions in cartesian coordinates (Angst): 2.99578800 7.49234860 5.45083820 2.85624790 4.27441310 5.40158640 3.53569420 5.86795200 5.30503360 3.15558130 8.24965070 4.06908300 3.84804360 8.26776470 6.53670010 1.47287400 7.44850800 5.88232380 1.45061790 4.51345380 6.08277940 3.74980940 3.31196530 6.28382450 4.89728900 5.92597000 4.84320690 2.62441130 3.58804930 3.98884350 5.29656640 3.45001170 3.84537740 6.36111440 3.33743070 4.78311060 -------------------------------------------------------------------------------------------------------- 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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 2292 Maximum index for augmentation-charges 4061 (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 : 896 total energy-change (2. order) : 0.8044390E+03 (-0.2578500E+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 = 1631.14098127 -Hartree energ DENC = -7132.52357449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45480913 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00239470 eigenvalues EBANDS = -442.44468724 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.43900263 eV energy without entropy = 804.44139733 energy(sigma->0) = 804.43980086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6964390E+03 (-0.6800548E+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 = 1631.14098127 -Hartree energ DENC = -7132.52357449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45480913 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00165546 eigenvalues EBANDS = -1138.88774995 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.99999008 eV energy without entropy = 107.99833461 energy(sigma->0) = 107.99943826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1679027E+03 (-0.1674743E+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 = 1631.14098127 -Hartree energ DENC = -7132.52357449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45480913 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00721803 eigenvalues EBANDS = -1306.79603174 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.90272914 eV energy without entropy = -59.90994717 energy(sigma->0) = -59.90513515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5100017E+01 (-0.5080367E+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 = 1631.14098127 -Hartree energ DENC = -7132.52357449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45480913 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02112855 eigenvalues EBANDS = -1311.90995950 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.00274638 eV energy without entropy = -65.02387493 energy(sigma->0) = -65.00978923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.6126411E-01 (-0.6107744E-01) number of electron 75.9999708 magnetization augmentation part 11.8906441 magnetization Broyden mixing: rms(total) = 0.20660E+01 rms(broyden)= 0.20569E+01 rms(prec ) = 0.23499E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7132.52357449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45480913 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02109698 eigenvalues EBANDS = -1311.97119205 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.06401050 eV energy without entropy = -65.08510748 energy(sigma->0) = -65.07104282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5092623E+01 (-0.1767841E+01) number of electron 75.9999724 magnetization augmentation part 11.2056399 magnetization Broyden mixing: rms(total) = 0.11014E+01 rms(broyden)= 0.11007E+01 rms(prec ) = 0.11624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 1.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7220.38525039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.36101820 PAW double counting = 6531.58426743 -6545.71856944 entropy T*S EENTRO = 0.01159617 eigenvalues EBANDS = -1222.69793409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.97138708 eV energy without entropy = -59.98298324 energy(sigma->0) = -59.97525247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2834541E+00 (-0.1022344E+00) number of electron 75.9999724 magnetization augmentation part 11.1582244 magnetization Broyden mixing: rms(total) = 0.41722E+00 rms(broyden)= 0.41715E+00 rms(prec ) = 0.45095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 1.0757 1.7536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7235.32909995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42866656 PAW double counting = 8070.21024701 -8083.32245099 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1209.56037706 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68793297 eV energy without entropy = -59.69952936 energy(sigma->0) = -59.69179843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1110586E-01 (-0.1548599E-01) number of electron 75.9999724 magnetization augmentation part 11.1590023 magnetization Broyden mixing: rms(total) = 0.13067E+00 rms(broyden)= 0.13064E+00 rms(prec ) = 0.14654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.3387 1.1316 1.1316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7242.38019578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90151652 PAW double counting = 8889.81734131 -8902.30125608 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1203.59931453 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67682711 eV energy without entropy = -59.68842350 energy(sigma->0) = -59.68069258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.8186280E-02 (-0.2255559E-02) number of electron 75.9999724 magnetization augmentation part 11.1598631 magnetization Broyden mixing: rms(total) = 0.34570E-01 rms(broyden)= 0.34501E-01 rms(prec ) = 0.41329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.4094 1.4439 1.0235 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7246.84392581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17115626 PAW double counting = 9183.90819166 -9196.12742413 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.67809282 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68501340 eV energy without entropy = -59.69660979 energy(sigma->0) = -59.68887886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1615945E-02 (-0.4450169E-03) number of electron 75.9999724 magnetization augmentation part 11.1579400 magnetization Broyden mixing: rms(total) = 0.19199E-01 rms(broyden)= 0.19196E-01 rms(prec ) = 0.24068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 2.4196 1.7905 1.0153 1.0153 0.9885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7248.00550768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21833023 PAW double counting = 9173.60525338 -9185.80482550 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1198.58496121 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68662934 eV energy without entropy = -59.69822574 energy(sigma->0) = -59.69049481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1679383E-02 (-0.1612149E-03) number of electron 75.9999724 magnetization augmentation part 11.1578813 magnetization Broyden mixing: rms(total) = 0.69922E-02 rms(broyden)= 0.69783E-02 rms(prec ) = 0.11419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 2.3302 2.3302 1.1816 1.0167 1.0141 1.0141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7248.76207189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23435482 PAW double counting = 9144.96066133 -9157.15273939 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.85359505 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68830872 eV energy without entropy = -59.69990512 energy(sigma->0) = -59.69217419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1338783E-02 (-0.3406204E-04) number of electron 75.9999724 magnetization augmentation part 11.1578365 magnetization Broyden mixing: rms(total) = 0.27085E-02 rms(broyden)= 0.27046E-02 rms(prec ) = 0.64080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5630 2.8900 2.4693 1.5086 1.1173 0.9927 0.9814 0.9814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7249.35228111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24728244 PAW double counting = 9132.26522258 -9144.45604533 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.27890755 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68964751 eV energy without entropy = -59.70124390 energy(sigma->0) = -59.69351297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1234904E-02 (-0.1345539E-04) number of electron 75.9999724 magnetization augmentation part 11.1575820 magnetization Broyden mixing: rms(total) = 0.23864E-02 rms(broyden)= 0.23857E-02 rms(prec ) = 0.42244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 2.7580 2.3839 1.8967 1.1288 1.0178 1.0178 0.9798 0.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7249.90399472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25721405 PAW double counting = 9125.79663282 -9137.98751555 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.73830045 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69088241 eV energy without entropy = -59.70247881 energy(sigma->0) = -59.69474788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6675639E-03 (-0.5162284E-05) number of electron 75.9999724 magnetization augmentation part 11.1574955 magnetization Broyden mixing: rms(total) = 0.10043E-02 rms(broyden)= 0.10037E-02 rms(prec ) = 0.26205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5703 3.0591 2.3692 2.3692 1.3448 0.9699 0.9699 1.0735 1.0735 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7250.13324682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25937404 PAW double counting = 9131.02272300 -9143.21283729 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.51264435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69154997 eV energy without entropy = -59.70314637 energy(sigma->0) = -59.69541544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.5655335E-03 (-0.5613506E-05) number of electron 75.9999724 magnetization augmentation part 11.1575847 magnetization Broyden mixing: rms(total) = 0.70204E-03 rms(broyden)= 0.70105E-03 rms(prec ) = 0.13800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 4.1211 2.6071 2.2894 1.7429 0.9669 0.9669 1.0746 1.0746 1.0213 0.8295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7250.42342327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26094677 PAW double counting = 9132.18791116 -9144.37706302 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.22556860 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69211551 eV energy without entropy = -59.70371191 energy(sigma->0) = -59.69598097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1397094E-03 (-0.1257117E-05) number of electron 75.9999724 magnetization augmentation part 11.1575880 magnetization Broyden mixing: rms(total) = 0.41609E-03 rms(broyden)= 0.41569E-03 rms(prec ) = 0.86439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 5.0082 2.8699 2.4355 1.8775 0.9640 0.9640 1.1712 1.1712 1.1024 0.9392 0.7714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7250.52194037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26125948 PAW double counting = 9131.95889221 -9144.14819761 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.12735038 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69225522 eV energy without entropy = -59.70385162 energy(sigma->0) = -59.69612068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1286863E-03 (-0.9395268E-06) number of electron 75.9999724 magnetization augmentation part 11.1575431 magnetization Broyden mixing: rms(total) = 0.31212E-03 rms(broyden)= 0.31187E-03 rms(prec ) = 0.51834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7959 5.8071 2.8149 2.4279 2.0120 1.4702 1.2881 0.9620 0.9620 1.0032 1.0032 0.9862 0.8138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7250.56676770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26140623 PAW double counting = 9132.58093061 -9144.77058033 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.08245417 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69238390 eV energy without entropy = -59.70398030 energy(sigma->0) = -59.69624937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.6221377E-04 (-0.3233502E-06) number of electron 75.9999724 magnetization augmentation part 11.1575368 magnetization Broyden mixing: rms(total) = 0.12886E-03 rms(broyden)= 0.12881E-03 rms(prec ) = 0.28087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9659 6.9533 3.4221 2.7375 2.4783 1.7289 0.9633 0.9633 1.2463 1.2463 1.0334 0.9986 0.9986 0.7873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7250.57894353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26141301 PAW double counting = 9131.89692605 -9144.08671370 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.07020941 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69244612 eV energy without entropy = -59.70404252 energy(sigma->0) = -59.69631158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.4703486E-04 (-0.3291085E-06) number of electron 75.9999724 magnetization augmentation part 11.1575478 magnetization Broyden mixing: rms(total) = 0.11807E-03 rms(broyden)= 0.11803E-03 rms(prec ) = 0.15215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9082 7.0772 3.5724 2.6337 2.4122 1.8348 1.2365 1.2365 0.9658 0.9658 1.0495 1.0495 1.0165 0.8319 0.8319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7250.58177184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26115717 PAW double counting = 9131.53254530 -9143.72225993 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.06724531 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69249315 eV energy without entropy = -59.70408955 energy(sigma->0) = -59.69635862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5524873E-05 (-0.5730376E-07) number of electron 75.9999724 magnetization augmentation part 11.1575478 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1631.14098127 -Hartree energ DENC = -7250.58263746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26118004 PAW double counting = 9131.73560879 -9143.92528990 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.06644161 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69249868 eV energy without entropy = -59.70409508 energy(sigma->0) = -59.69636414 -------------------------------------------------------------------------------------------------------- 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 -95.6322 2 -95.7380 3 -75.0976 4 -85.6437 5 -85.6440 6 -85.8054 7 -85.8427 8 -85.7470 9 -86.1730 10 -85.7334 11 -87.3257 12 -87.2195 E-fermi : -6.3884 XC(G=0): -2.2050 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0803 2.00000 2 -30.6423 2.00000 3 -30.4149 2.00000 4 -30.3175 2.00000 5 -29.7927 2.00000 6 -29.7178 2.00000 7 -29.6963 2.00000 8 -29.6036 2.00000 9 -26.9362 2.00000 10 -20.6417 2.00000 11 -14.7145 2.00000 12 -14.5817 2.00000 13 -13.9501 2.00000 14 -12.9911 2.00000 15 -12.6169 2.00000 16 -12.1803 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157.98862 150.07395 0.70579 0.67168 -4.64127 Kinetic 1579.12969 1660.68523 1630.92446 3.36476 2.80204 -16.03776 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6130896 -11.2269444 -10.9362587 -0.6868754 0.1406792 -0.0191307 in kB -15.4018742 -17.9875559 -17.5218257 -1.1004962 0.2253930 -0.0306507 external PRESSURE = -16.9704186 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 ----------------------------------------------------------------------------------------------- 0.222E+02 -.554E+02 -.129E+02 -.220E+02 0.535E+02 0.127E+02 -.228E+00 0.194E+01 0.193E+00 0.437E-04 -.126E-03 -.231E-04 0.488E+02 0.261E+02 -.209E+02 -.492E+02 -.245E+02 0.214E+02 0.612E+00 -.128E+01 -.646E+00 0.317E-04 0.119E-03 -.122E-03 0.668E+02 -.249E+02 -.498E+02 -.793E+02 0.240E+02 0.568E+02 0.123E+02 0.611E+00 -.695E+01 -.423E-03 0.510E-04 0.767E-04 0.104E+02 -.231E+03 0.335E+03 -.521E+01 0.254E+03 -.379E+03 -.516E+01 -.236E+02 0.436E+02 -.577E-04 -.112E-03 0.358E-03 -.169E+03 -.226E+03 -.297E+03 0.196E+03 0.250E+03 0.331E+03 -.270E+02 -.242E+02 -.343E+02 -.103E-03 -.275E-03 -.507E-03 0.374E+03 -.125E+03 -.117E+03 -.422E+03 0.124E+03 0.131E+03 0.482E+02 0.111E+01 -.137E+02 0.506E-03 -.570E-03 -.214E-03 0.368E+03 0.660E+02 -.195E+03 -.412E+03 -.587E+02 0.217E+03 0.447E+02 -.729E+01 -.216E+02 0.294E-03 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0.003120 2.85625 4.27441 5.40159 0.234134 0.297837 -0.092567 3.53569 5.86795 5.30503 -0.245003 -0.306937 0.051842 3.15558 8.24965 4.06908 -0.007274 0.116098 -0.014371 3.84804 8.26776 6.53670 0.007305 0.089586 0.015575 1.47287 7.44851 5.88232 -0.021750 0.015016 0.000738 1.45062 4.51345 6.08278 -0.193337 -0.020753 0.102319 3.74981 3.31197 6.28382 -0.010323 -0.024760 0.010642 4.89729 5.92597 4.84321 0.067704 -0.053435 -0.002706 2.62441 3.58805 3.98884 -0.018530 0.015284 0.026106 5.29657 3.45001 3.84538 0.117907 -0.149197 -0.089578 6.36111 3.33743 4.78311 0.087396 -0.015456 -0.011119 ----------------------------------------------------------------------------------- total drift: 0.016979 0.014094 -0.008849 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6924986773 eV energy without entropy= -59.7040950781 energy(sigma->0) = -59.69636414 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.627 0.962 0.515 2.105 2 0.624 0.955 0.510 2.089 3 0.975 2.102 0.020 3.098 4 1.475 3.750 0.006 5.231 5 1.475 3.750 0.006 5.231 6 1.475 3.749 0.006 5.230 7 1.475 3.751 0.006 5.232 8 1.475 3.749 0.006 5.231 9 1.492 3.641 0.010 5.143 10 1.475 3.748 0.006 5.229 11 1.509 3.542 0.011 5.062 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.24 1.11 53.94 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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): 157.045 User time (sec): 155.590 System time (sec): 1.456 Elapsed time (sec): 157.183 Maximum memory used (kb): 907436. Average memory used (kb): N/A Minor page faults: 161897 Major page faults: 0 Voluntary context switches: 2290