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 03:51:25 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 0.751 0.544- 6 1.58 5 1.58 4 1.58 3 1.72 2 0.286 0.429 0.539- 8 1.59 7 1.59 10 1.59 3 1.72 3 0.353 0.587 0.530- 9 1.44 2 1.72 1 1.72 4 0.316 0.828 0.407- 1 1.58 5 0.384 0.829 0.653- 1 1.58 6 0.147 0.744 0.586- 1 1.58 7 0.146 0.451 0.612- 2 1.59 8 0.376 0.330 0.624- 2 1.59 9 0.492 0.590 0.491- 3 1.44 10 0.257 0.362 0.398- 2 1.59 11 0.533 0.340 0.381- 12 1.42 12 0.634 0.331 0.481- 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) 0.299761110 0.750555330 0.544183300 0.285644740 0.429241420 0.539477600 0.353271740 0.587295150 0.530450410 0.315908900 0.827779110 0.406901250 0.383829140 0.828763920 0.653023270 0.147412370 0.744358040 0.586178450 0.145958680 0.451327540 0.611819990 0.376465590 0.330391240 0.623970410 0.492056920 0.590270970 0.490795310 0.257461500 0.361740540 0.398300240 0.532576860 0.340075950 0.381395310 0.634056220 0.330952570 0.480775160 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) 0.29976111 0.75055533 0.54418330 0.28564474 0.42924142 0.53947760 0.35327174 0.58729515 0.53045041 0.31590890 0.82777911 0.40690125 0.38382914 0.82876392 0.65302327 0.14741237 0.74435804 0.58617845 0.14595868 0.45132754 0.61181999 0.37646559 0.33039124 0.62397041 0.49205692 0.59027097 0.49079531 0.25746150 0.36174054 0.39830024 0.53257686 0.34007595 0.38139531 0.63405622 0.33095257 0.48077516 position of ions in cartesian coordinates (Angst): 2.99761110 7.50555330 5.44183300 2.85644740 4.29241420 5.39477600 3.53271740 5.87295150 5.30450410 3.15908900 8.27779110 4.06901250 3.83829140 8.28763920 6.53023270 1.47412370 7.44358040 5.86178450 1.45958680 4.51327540 6.11819990 3.76465590 3.30391240 6.23970410 4.92056920 5.90270970 4.90795310 2.57461500 3.61740540 3.98300240 5.32576860 3.40075950 3.81395310 6.34056220 3.30952570 4.80775160 -------------------------------------------------------------------------------------------------------- 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 241673. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1625. 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 2294 Maximum index for augmentation-charges 4057 (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) : 0.8034850E+03 (-0.2578747E+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 = 1609.99321712 -Hartree energ DENC = -7112.02829738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41193719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00074455 eigenvalues EBANDS = -442.70647734 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.48499279 eV energy without entropy = 803.48424824 energy(sigma->0) = 803.48474460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6961388E+03 (-0.6800691E+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 = 1609.99321712 -Hartree energ DENC = -7112.02829738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41193719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00968848 eigenvalues EBANDS = -1138.85420681 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.34620725 eV energy without entropy = 107.33651877 energy(sigma->0) = 107.34297775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1673107E+03 (-0.1668850E+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 = 1609.99321712 -Hartree energ DENC = -7112.02829738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41193719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00465928 eigenvalues EBANDS = -1306.15985674 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.96447189 eV energy without entropy = -59.96913117 energy(sigma->0) = -59.96602498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5055791E+01 (-0.5039221E+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 = 1609.99321712 -Hartree energ DENC = -7112.02829738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41193719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02815202 eigenvalues EBANDS = -1311.23914076 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.02026317 eV energy without entropy = -65.04841519 energy(sigma->0) = -65.02964717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.6134133E-01 (-0.6122948E-01) number of electron 76.0000165 magnetization augmentation part 11.8917974 magnetization Broyden mixing: rms(total) = 0.20621E+01 rms(broyden)= 0.20528E+01 rms(prec ) = 0.23450E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7112.02829738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41193719 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02815949 eigenvalues EBANDS = -1311.30048956 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.08160450 eV energy without entropy = -65.10976398 energy(sigma->0) = -65.09099099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.5083055E+01 (-0.1762089E+01) number of electron 76.0000172 magnetization augmentation part 11.2007073 magnetization Broyden mixing: rms(total) = 0.10989E+01 rms(broyden)= 0.10982E+01 rms(prec ) = 0.11612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 1.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7199.98922972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33340992 PAW double counting = 6526.79536131 -6540.93651313 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1221.93889473 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.99854900 eV energy without entropy = -60.01014544 energy(sigma->0) = -60.00241448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.2936218E+00 (-0.1096571E+00) number of electron 76.0000172 magnetization augmentation part 11.1559904 magnetization Broyden mixing: rms(total) = 0.41795E+00 rms(broyden)= 0.41788E+00 rms(prec ) = 0.45177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 1.0722 1.7605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7214.50541376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.37589698 PAW double counting = 8054.13906541 -8067.23109688 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1209.22069622 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70492716 eV energy without entropy = -59.71652357 energy(sigma->0) = -59.70879263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1121970E-01 (-0.1644251E-01) number of electron 76.0000170 magnetization augmentation part 11.1560904 magnetization Broyden mixing: rms(total) = 0.13197E+00 rms(broyden)= 0.13194E+00 rms(prec ) = 0.14806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 2.3288 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7221.57723878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85000714 PAW double counting = 8874.85540635 -8887.32263206 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1203.23656744 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69370746 eV energy without entropy = -59.70530387 energy(sigma->0) = -59.69757293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7931290E-02 (-0.2491427E-02) number of electron 76.0000171 magnetization augmentation part 11.1575411 magnetization Broyden mixing: rms(total) = 0.35972E-01 rms(broyden)= 0.35892E-01 rms(prec ) = 0.42829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 2.4019 1.4474 1.0226 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7225.95856840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11373292 PAW double counting = 9160.11729730 -9172.32446437 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1199.38695353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70163875 eV energy without entropy = -59.71323518 energy(sigma->0) = -59.70550423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1608278E-02 (-0.4956436E-03) number of electron 76.0000171 magnetization augmentation part 11.1553736 magnetization Broyden mixing: rms(total) = 0.19963E-01 rms(broyden)= 0.19961E-01 rms(prec ) = 0.24776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.4120 1.7797 1.0100 1.0100 0.9868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7227.13871827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16273813 PAW double counting = 9150.90034817 -9163.08904240 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1198.27589000 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70324703 eV energy without entropy = -59.71484346 energy(sigma->0) = -59.70711251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1691693E-02 (-0.1906146E-03) number of electron 76.0000171 magnetization augmentation part 11.1552470 magnetization Broyden mixing: rms(total) = 0.75463E-02 rms(broyden)= 0.75302E-02 rms(prec ) = 0.11745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 2.3270 2.3270 1.1964 1.0159 1.0052 1.0052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7227.90570188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17991176 PAW double counting = 9123.13652422 -9135.31741235 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1197.53557781 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70493873 eV energy without entropy = -59.71653515 energy(sigma->0) = -59.70880420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1355914E-02 (-0.3860756E-04) number of electron 76.0000171 magnetization augmentation part 11.1551823 magnetization Broyden mixing: rms(total) = 0.28552E-02 rms(broyden)= 0.28499E-02 rms(prec ) = 0.63161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5478 2.8290 2.4657 1.4691 1.1318 0.9915 0.9737 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7228.50084632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19302082 PAW double counting = 9109.99923264 -9122.17872249 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1196.95629662 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70629464 eV energy without entropy = -59.71789106 energy(sigma->0) = -59.71016011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1148992E-02 (-0.1281166E-04) number of electron 76.0000171 magnetization augmentation part 11.1549559 magnetization Broyden mixing: rms(total) = 0.21270E-02 rms(broyden)= 0.21263E-02 rms(prec ) = 0.40658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 2.7441 2.3553 1.8562 1.1393 1.0154 1.0154 0.9688 0.9688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.01707435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20248007 PAW double counting = 9104.00940402 -9116.18833986 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.45123083 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70744363 eV energy without entropy = -59.71904006 energy(sigma->0) = -59.71130911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6218868E-03 (-0.4347946E-05) number of electron 76.0000171 magnetization augmentation part 11.1548645 magnetization Broyden mixing: rms(total) = 0.98841E-03 rms(broyden)= 0.98786E-03 rms(prec ) = 0.26490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 3.0030 2.3575 2.2760 1.3197 0.9622 0.9622 1.0738 1.0738 0.9141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.25216629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20507529 PAW double counting = 9108.00206237 -9120.18029417 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.22006005 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70806552 eV energy without entropy = -59.71966194 energy(sigma->0) = -59.71193099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.5800591E-03 (-0.5205245E-05) number of electron 76.0000171 magnetization augmentation part 11.1549431 magnetization Broyden mixing: rms(total) = 0.66626E-03 rms(broyden)= 0.66510E-03 rms(prec ) = 0.14086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6344 3.8524 2.5853 2.2332 1.7211 0.9576 0.9576 1.1071 1.1071 0.9943 0.8286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.55811442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20702342 PAW double counting = 9108.83701699 -9121.01433058 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.91755832 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70864558 eV energy without entropy = -59.72024201 energy(sigma->0) = -59.71251105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.1558131E-03 (-0.1493288E-05) number of electron 76.0000171 magnetization augmentation part 11.1549382 magnetization Broyden mixing: rms(total) = 0.37144E-03 rms(broyden)= 0.37097E-03 rms(prec ) = 0.84451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7520 4.9619 2.9017 2.4415 1.8534 0.9571 0.9571 1.1788 1.1788 1.1073 0.9604 0.7742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.68232405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20759027 PAW double counting = 9108.83798063 -9121.01540983 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.79395575 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70880139 eV energy without entropy = -59.72039782 energy(sigma->0) = -59.71266687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1176749E-03 (-0.7994546E-06) number of electron 76.0000171 magnetization augmentation part 11.1549004 magnetization Broyden mixing: rms(total) = 0.32449E-03 rms(broyden)= 0.32435E-03 rms(prec ) = 0.53413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7682 5.5940 2.7632 2.4002 2.0024 1.3530 1.3530 0.9556 0.9556 1.0272 1.0272 0.9827 0.8038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.74231552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20787188 PAW double counting = 9109.73149928 -9121.90916092 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.73413113 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70891907 eV energy without entropy = -59.72051549 energy(sigma->0) = -59.71278454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.6083620E-04 (-0.2633574E-06) number of electron 76.0000171 magnetization augmentation part 11.1548960 magnetization Broyden mixing: rms(total) = 0.10940E-03 rms(broyden)= 0.10933E-03 rms(prec ) = 0.28222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 6.7565 3.4592 2.6984 2.4498 1.7375 0.9555 0.9555 1.2062 1.2062 1.0903 0.9880 0.9880 0.7896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.75989445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20793852 PAW double counting = 9108.90164761 -9121.07946699 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.71652192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70897990 eV energy without entropy = -59.72057633 energy(sigma->0) = -59.71284538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.4644484E-04 (-0.3130924E-06) number of electron 76.0000171 magnetization augmentation part 11.1549040 magnetization Broyden mixing: rms(total) = 0.10685E-03 rms(broyden)= 0.10680E-03 rms(prec ) = 0.14767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8922 6.8945 3.5568 2.6109 2.3846 1.8410 1.2261 1.2261 0.9575 0.9575 1.0794 1.0794 1.0028 0.8595 0.8142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.77003650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20776092 PAW double counting = 9108.70864067 -9120.88640900 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.70629977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.70902635 eV energy without entropy = -59.72062277 energy(sigma->0) = -59.71289182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6865568E-05 (-0.5218748E-07) number of electron 76.0000171 magnetization augmentation part 11.1549040 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1609.99321712 -Hartree energ DENC = -7229.77163875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20779256 PAW double counting = 9108.89431543 -9121.07204952 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1195.70477027 atomic energy EATOM = 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157.90085 149.59869 0.56965 0.57155 -4.95503 Kinetic 1580.99172 1659.74685 1629.29375 2.73023 2.30841 -18.70754 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.0682836 -11.3879767 -11.0604014 -0.2753289 0.1241160 0.0973561 in kB -16.1311758 -18.2455582 -17.7207244 -0.4411257 0.1988559 0.1559818 external PRESSURE = -17.3658194 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 ----------------------------------------------------------------------------------------------- 0.191E+02 -.529E+02 -.960E+01 -.191E+02 0.513E+02 0.956E+01 0.363E-01 0.154E+01 0.338E-01 0.522E-04 -.925E-04 -.672E-04 0.484E+02 0.246E+02 -.189E+02 -.488E+02 -.231E+02 0.195E+02 0.221E+00 -.173E+01 -.500E+00 -.178E-04 0.123E-03 -.117E-03 0.667E+02 -.300E+02 -.394E+02 -.793E+02 0.299E+02 0.453E+02 0.126E+02 0.196E+00 -.589E+01 -.333E-03 0.416E-04 0.328E-04 0.689E+01 -.227E+03 0.334E+03 -.171E+01 0.251E+03 -.378E+03 -.518E+01 -.243E+02 0.433E+02 -.961E-05 -.592E-04 0.199E-03 -.167E+03 -.225E+03 -.296E+03 0.193E+03 0.250E+03 0.331E+03 -.267E+02 -.247E+02 -.345E+02 -.233E-04 -.252E-03 -.419E-03 0.375E+03 -.122E+03 -.113E+03 -.423E+03 0.121E+03 0.126E+03 0.484E+02 0.171E+01 -.135E+02 0.411E-03 -.584E-03 -.205E-03 0.362E+03 0.669E+02 -.204E+03 -.405E+03 -.605E+02 0.227E+03 0.437E+02 -.649E+01 -.226E+02 0.157E-03 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0.001082 2.85645 4.29241 5.39478 -0.170414 -0.168114 0.086041 3.53272 5.87295 5.30450 0.031760 0.081300 0.020218 3.15909 8.27779 4.06901 0.005965 0.055736 -0.040628 3.83829 8.28764 6.53023 0.031302 0.054279 0.044839 1.47412 7.44358 5.86178 -0.088193 0.028721 0.006247 1.45959 4.51328 6.11820 0.048449 -0.021075 -0.025885 3.76466 3.30391 6.23970 -0.055535 0.111885 -0.065276 4.92057 5.90271 4.90795 -0.064029 -0.036798 0.009789 2.57461 3.61741 3.98300 0.070255 0.065738 0.068542 5.32577 3.40076 3.81395 0.082477 -0.100268 -0.071715 6.34056 3.30953 4.80775 0.073655 -0.021945 -0.033255 ----------------------------------------------------------------------------------- total drift: 0.006711 0.002699 0.002361 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.7090332122 eV energy without entropy= -59.7206296405 energy(sigma->0) = -59.71289869 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.962 0.515 2.104 2 0.624 0.953 0.505 2.083 3 0.976 2.103 0.020 3.099 4 1.475 3.750 0.006 5.231 5 1.475 3.750 0.006 5.231 6 1.475 3.750 0.006 5.231 7 1.475 3.748 0.006 5.229 8 1.475 3.748 0.006 5.229 9 1.492 3.639 0.010 5.141 10 1.475 3.748 0.006 5.229 11 1.509 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.23 1.11 53.92 total amount of memory used by VASP MPI-rank0 241673. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1625. 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): 170.460 User time (sec): 169.564 System time (sec): 0.896 Elapsed time (sec): 171.050 Maximum memory used (kb): 905300. Average memory used (kb): N/A Minor page faults: 161385 Major page faults: 0 Voluntary context switches: 3879