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 00:20:26 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 0.304 0.747 0.543- 6 1.57 5 1.58 4 1.58 3 1.73 2 0.296 0.418 0.539- 8 1.59 7 1.59 10 1.61 3 1.78 3 0.360 0.584 0.529- 9 1.45 1 1.73 2 1.78 4 0.318 0.830 0.409- 1 1.58 5 0.385 0.831 0.649- 1 1.58 6 0.152 0.742 0.584- 1 1.57 7 0.158 0.451 0.610- 2 1.59 8 0.367 0.306 0.627- 2 1.59 9 0.495 0.609 0.481- 3 1.45 10 0.265 0.348 0.398- 2 1.61 11 0.511 0.374 0.394- 12 1.42 12 0.613 0.333 0.484- 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) 0.303940620 0.747177460 0.542786390 0.296443900 0.418411710 0.539151990 0.360224410 0.584174540 0.529108250 0.317902780 0.829587930 0.409020600 0.385411070 0.830902860 0.648575990 0.152188030 0.741544140 0.584012220 0.157565460 0.451428220 0.609537790 0.366792520 0.306203520 0.627179300 0.494718150 0.609369640 0.481112760 0.265243090 0.347535590 0.397963910 0.511228890 0.373899130 0.394473680 0.612744800 0.332517050 0.484347860 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) 0.30394062 0.74717746 0.54278639 0.29644390 0.41841171 0.53915199 0.36022441 0.58417454 0.52910825 0.31790278 0.82958793 0.40902060 0.38541107 0.83090286 0.64857599 0.15218803 0.74154414 0.58401222 0.15756546 0.45142822 0.60953779 0.36679252 0.30620352 0.62717930 0.49471815 0.60936964 0.48111276 0.26524309 0.34753559 0.39796391 0.51122889 0.37389913 0.39447368 0.61274480 0.33251705 0.48434786 position of ions in cartesian coordinates (Angst): 3.03940620 7.47177460 5.42786390 2.96443900 4.18411710 5.39151990 3.60224410 5.84174540 5.29108250 3.17902780 8.29587930 4.09020600 3.85411070 8.30902860 6.48575990 1.52188030 7.41544140 5.84012220 1.57565460 4.51428220 6.09537790 3.66792520 3.06203520 6.27179300 4.94718150 6.09369640 4.81112760 2.65243090 3.47535590 3.97963910 5.11228890 3.73899130 3.94473680 6.12744800 3.32517050 4.84347860 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2267 Maximum index for augmentation-charges 4058 (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) : 0.8054083E+03 (-0.2576479E+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 = 1753.10523754 -Hartree energ DENC = -7256.31122580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48050694 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00315112 eigenvalues EBANDS = -439.67694772 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 805.40828849 eV energy without entropy = 805.41143961 energy(sigma->0) = 805.40933886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6970572E+03 (-0.6802351E+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 = 1753.10523754 -Hartree energ DENC = -7256.31122580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48050694 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01142860 eigenvalues EBANDS = -1136.74874440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.35107153 eV energy without entropy = 108.33964293 energy(sigma->0) = 108.34726199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1678957E+03 (-0.1674490E+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 = 1753.10523754 -Hartree energ DENC = -7256.31122580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48050694 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144950 eigenvalues EBANDS = -1304.63450555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.54466873 eV energy without entropy = -59.54611822 energy(sigma->0) = -59.54515189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.5176549E+01 (-0.5163045E+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 = 1753.10523754 -Hartree energ DENC = -7256.31122580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48050694 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01241750 eigenvalues EBANDS = -1309.82202290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.72121807 eV energy without entropy = -64.73363557 energy(sigma->0) = -64.72535724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.5651394E-01 (-0.5641107E-01) number of electron 76.0000069 magnetization augmentation part 11.8886759 magnetization Broyden mixing: rms(total) = 0.20449E+01 rms(broyden)= 0.20367E+01 rms(prec ) = 0.23366E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7256.31122580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48050694 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01241907 eigenvalues EBANDS = -1309.87853842 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.77773202 eV energy without entropy = -64.79015109 energy(sigma->0) = -64.78187171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5160711E+01 (-0.1772244E+01) number of electron 76.0000056 magnetization augmentation part 11.1977011 magnetization Broyden mixing: rms(total) = 0.10620E+01 rms(broyden)= 0.10613E+01 rms(prec ) = 0.11247E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 1.3508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7342.91740764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35438257 PAW double counting = 6494.74524588 -6508.86586718 entropy T*S EENTRO = 0.01159620 eigenvalues EBANDS = -1221.78271185 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61702068 eV energy without entropy = -59.62861688 energy(sigma->0) = -59.62088608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.2583236E+00 (-0.1316881E+00) number of electron 76.0000055 magnetization augmentation part 11.1491981 magnetization Broyden mixing: rms(total) = 0.42382E+00 rms(broyden)= 0.42376E+00 rms(prec ) = 0.45836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 1.1101 1.7791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7357.18219424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.40874516 PAW double counting = 7925.63373679 -7938.68623175 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1209.38209070 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35869704 eV energy without entropy = -59.37029340 energy(sigma->0) = -59.36256250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2110813E-01 (-0.1809728E-01) number of electron 76.0000056 magnetization augmentation part 11.1586304 magnetization Broyden mixing: rms(total) = 0.11905E+00 rms(broyden)= 0.11902E+00 rms(prec ) = 0.13646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 2.2883 1.1066 1.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7363.17882293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84103399 PAW double counting = 8740.94268119 -8753.32250833 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.46931046 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.33758891 eV energy without entropy = -59.34918521 energy(sigma->0) = -59.34145435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.4584599E-02 (-0.2352194E-02) number of electron 76.0000055 magnetization augmentation part 11.1540587 magnetization Broyden mixing: rms(total) = 0.34510E-01 rms(broyden)= 0.34451E-01 rms(prec ) = 0.42940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 2.3793 1.4725 0.9727 0.9727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7367.39722315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11170394 PAW double counting = 9000.01023941 -9012.18888441 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1200.72734694 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34217351 eV energy without entropy = -59.35376982 energy(sigma->0) = -59.34603895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) :-0.1892007E-02 (-0.6201692E-03) number of electron 76.0000055 magnetization augmentation part 11.1524821 magnetization Broyden mixing: rms(total) = 0.17392E-01 rms(broyden)= 0.17387E-01 rms(prec ) = 0.24226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 2.3963 1.7979 0.9780 1.0378 1.0378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7368.54428276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16170799 PAW double counting = 8997.39355416 -9009.54220526 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1199.66217729 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34406552 eV energy without entropy = -59.35566183 energy(sigma->0) = -59.34793096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 833 total energy-change (2. order) :-0.1430794E-02 (-0.1360984E-03) number of electron 76.0000055 magnetization augmentation part 11.1540310 magnetization Broyden mixing: rms(total) = 0.62539E-02 rms(broyden)= 0.62462E-02 rms(prec ) = 0.12977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 2.4274 2.1595 1.1597 1.0006 1.0203 1.0203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7369.05246701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16988232 PAW double counting = 8978.94441344 -8991.08212184 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1199.17454086 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34549631 eV energy without entropy = -59.35709262 energy(sigma->0) = -59.34936175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1424496E-02 (-0.3026415E-04) number of electron 76.0000055 magnetization augmentation part 11.1532952 magnetization Broyden mixing: rms(total) = 0.29093E-02 rms(broyden)= 0.29055E-02 rms(prec ) = 0.81069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5591 2.8109 2.4368 1.5728 1.1342 0.9846 0.9874 0.9874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7369.65567207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18714121 PAW double counting = 8969.31547035 -8981.45584507 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1198.58735287 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34692081 eV energy without entropy = -59.35851712 energy(sigma->0) = -59.35078625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.1648531E-02 (-0.2736599E-04) number of electron 76.0000055 magnetization augmentation part 11.1531763 magnetization Broyden mixing: rms(total) = 0.24222E-02 rms(broyden)= 0.24211E-02 rms(prec ) = 0.48497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 2.9174 2.4202 1.8213 1.0050 1.0050 1.1498 0.9576 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.16612212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19469129 PAW double counting = 8963.79677698 -8975.93661711 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1198.08663603 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34856934 eV energy without entropy = -59.36016566 energy(sigma->0) = -59.35243478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.8265978E-03 (-0.1327307E-04) number of electron 76.0000055 magnetization augmentation part 11.1531109 magnetization Broyden mixing: rms(total) = 0.15516E-02 rms(broyden)= 0.15490E-02 rms(prec ) = 0.31600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 3.1222 2.3041 2.3041 1.2287 0.9966 0.9966 0.9737 0.9737 0.7576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.37026757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19555895 PAW double counting = 8967.14207917 -8979.28085927 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.88524486 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34939594 eV energy without entropy = -59.36099226 energy(sigma->0) = -59.35326138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.5263923E-03 (-0.3742311E-05) number of electron 76.0000055 magnetization augmentation part 11.1531526 magnetization Broyden mixing: rms(total) = 0.79591E-03 rms(broyden)= 0.79531E-03 rms(prec ) = 0.17604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 4.6598 2.6644 2.3733 1.6570 0.9909 0.9909 1.1362 0.9680 0.8894 0.8633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.52855113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19567138 PAW double counting = 8970.28973234 -8982.42740037 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.72871220 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.34992233 eV energy without entropy = -59.36151865 energy(sigma->0) = -59.35378777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.2616382E-03 (-0.2367709E-05) number of electron 76.0000055 magnetization augmentation part 11.1531632 magnetization Broyden mixing: rms(total) = 0.57006E-03 rms(broyden)= 0.56962E-03 rms(prec ) = 0.10727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7613 5.1425 2.6937 2.3495 2.0470 1.2961 0.9831 0.9831 1.1194 0.9887 0.9887 0.7822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.62910084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19552368 PAW double counting = 8970.33387691 -8982.47192718 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.62789419 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35018397 eV energy without entropy = -59.36178029 energy(sigma->0) = -59.35404941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1926950E-03 (-0.1418843E-05) number of electron 76.0000055 magnetization augmentation part 11.1531525 magnetization Broyden mixing: rms(total) = 0.26274E-03 rms(broyden)= 0.26245E-03 rms(prec ) = 0.54379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 6.2083 2.9438 2.3966 2.3966 1.5782 0.9819 0.9819 1.1400 1.0232 1.0232 0.9540 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.65612683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19526735 PAW double counting = 8969.71648722 -8981.85519476 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.60014730 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35037666 eV energy without entropy = -59.36197299 energy(sigma->0) = -59.35424210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.8210586E-04 (-0.3841288E-06) number of electron 76.0000055 magnetization augmentation part 11.1531462 magnetization Broyden mixing: rms(total) = 0.17100E-03 rms(broyden)= 0.17077E-03 rms(prec ) = 0.30027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9775 7.1074 3.3910 2.7147 2.4551 1.7247 1.2615 1.2615 0.9847 0.9847 1.1458 0.9599 0.8580 0.8580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.66913430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19517917 PAW double counting = 8969.67751550 -8981.81632700 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.58702978 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35045877 eV energy without entropy = -59.36205509 energy(sigma->0) = -59.35432421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.4507284E-04 (-0.3082320E-06) number of electron 76.0000055 magnetization augmentation part 11.1531568 magnetization Broyden mixing: rms(total) = 0.11801E-03 rms(broyden)= 0.11789E-03 rms(prec ) = 0.16543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9304 7.2675 3.6701 2.6125 2.3662 1.8956 1.2607 1.2607 0.9862 0.9862 1.0539 1.0539 0.9798 0.8159 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.67197676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19509113 PAW double counting = 8969.59838789 -8981.73699425 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.58434950 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35050384 eV energy without entropy = -59.36210016 energy(sigma->0) = -59.35436928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8498888E-05 (-0.5130016E-07) number of electron 76.0000055 magnetization augmentation part 11.1531568 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1753.10523754 -Hartree energ DENC = -7370.67352076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19513401 PAW double counting = 8969.75639374 -8981.89496086 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.58289612 atomic energy EATOM = 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156.10634 150.74256 1.91047 2.66266 -3.92856 Kinetic 1587.65788 1646.51763 1634.55753 8.26867 14.15647 -11.58543 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.1179756 -14.6728209 -10.5519624 -1.4850699 0.1083802 0.2261211 in kB -13.0064365 -23.5084611 -16.9061150 -2.3793453 0.1736442 0.3622861 external PRESSURE = -17.8070042 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 ----------------------------------------------------------------------------------------------- 0.226E+02 -.382E+02 -.137E+02 -.237E+02 0.383E+02 0.140E+02 0.946E+00 -.144E+00 -.199E+00 0.176E-03 -.187E-03 -.677E-04 0.308E+02 0.107E+02 -.244E+02 -.343E+02 -.108E+02 0.254E+02 0.304E+01 0.477E+00 -.152E+01 0.766E-05 0.101E-03 -.145E-03 0.655E+02 -.204E+01 -.593E+02 -.780E+02 -.695E+00 0.663E+02 0.124E+02 0.205E+01 -.696E+01 -.395E-03 0.604E-04 0.915E-04 0.186E+02 -.235E+03 0.339E+03 -.141E+02 0.261E+03 -.382E+03 -.448E+01 -.269E+02 0.420E+02 0.390E-04 -.777E-04 0.293E-03 -.165E+03 -.228E+03 -.304E+03 0.191E+03 0.255E+03 0.338E+03 -.258E+02 -.273E+02 -.332E+02 -.190E-04 -.236E-03 -.328E-03 0.384E+03 -.114E+03 -.114E+03 -.433E+03 0.112E+03 0.127E+03 0.486E+02 0.146E+01 -.132E+02 0.498E-03 -.532E-03 -.259E-03 0.369E+03 0.499E+02 -.204E+03 -.412E+03 -.403E+02 0.225E+03 0.431E+02 -.952E+01 -.219E+02 -.350E-04 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0.038235 2.96444 4.18412 5.39152 -0.410130 0.349700 -0.482701 3.60224 5.84175 5.29108 -0.125890 -0.684462 0.073928 3.17903 8.29588 4.09021 0.040873 -0.076379 -0.446941 3.85411 8.30903 6.48576 0.240697 -0.031607 0.405054 1.52188 7.41544 5.84012 -0.424412 -0.055159 0.146580 1.57565 4.51428 6.09538 0.011733 0.003891 -0.061502 3.66793 3.06204 6.27179 0.259316 0.536391 -0.055659 4.94718 6.09370 4.81113 0.094958 -0.186389 0.044021 2.65243 3.47536 3.97964 0.006044 0.517410 0.467987 5.11229 3.73899 3.94474 0.023471 -0.233091 -0.269016 6.12745 3.32517 4.84348 0.408282 -0.078419 0.140015 ----------------------------------------------------------------------------------- total drift: 0.009337 0.011897 -0.014702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.3505123417 eV energy without entropy= -59.3621086630 energy(sigma->0) = -59.35437778 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.968 0.525 2.120 2 0.616 0.915 0.474 2.005 3 0.979 2.070 0.019 3.068 4 1.474 3.754 0.006 5.235 5 1.474 3.754 0.006 5.235 6 1.475 3.755 0.006 5.236 7 1.475 3.748 0.006 5.229 8 1.476 3.744 0.006 5.226 9 1.492 3.641 0.010 5.143 10 1.476 3.740 0.006 5.221 11 1.510 3.546 0.011 5.068 12 1.511 3.536 0.011 5.058 -------------------------------------------------- tot 15.59 37.17 1.09 53.84 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 172.854 User time (sec): 172.042 System time (sec): 0.812 Elapsed time (sec): 173.550 Maximum memory used (kb): 905760. Average memory used (kb): N/A Minor page faults: 166636 Major page faults: 0 Voluntary context switches: 4146