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 2024.09.19 23:31:47 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 0.754 0.542- 6 1.58 5 1.59 4 1.60 3 1.79 2 0.296 0.415 0.543- 8 1.57 7 1.58 10 1.63 3 1.82 3 0.360 0.585 0.527- 9 1.47 1 1.79 2 1.82 4 0.315 0.839 0.407- 1 1.60 5 0.384 0.838 0.652- 1 1.59 6 0.153 0.745 0.585- 1 1.58 7 0.156 0.443 0.610- 2 1.58 8 0.356 0.301 0.632- 2 1.57 9 0.496 0.610 0.478- 3 1.47 10 0.269 0.343 0.400- 2 1.63 11 0.515 0.366 0.392- 12 1.41 12 0.620 0.334 0.480- 11 1.41 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) 0.304312110 0.754085900 0.542098280 0.295794810 0.414981040 0.542985720 0.360358070 0.584855190 0.526719340 0.314582980 0.839483650 0.407433620 0.384189570 0.837947400 0.651569180 0.152525180 0.745061500 0.585045790 0.156096920 0.443284770 0.610298060 0.356071860 0.300657390 0.631671470 0.496291720 0.609918900 0.477757170 0.268677530 0.342516440 0.400002390 0.515231190 0.366372370 0.391598730 0.620271790 0.333587240 0.480091000 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) 0.30431211 0.75408590 0.54209828 0.29579481 0.41498104 0.54298572 0.36035807 0.58485519 0.52671934 0.31458298 0.83948365 0.40743362 0.38418957 0.83794740 0.65156918 0.15252518 0.74506150 0.58504579 0.15609692 0.44328477 0.61029806 0.35607186 0.30065739 0.63167147 0.49629172 0.60991890 0.47775717 0.26867753 0.34251644 0.40000239 0.51523119 0.36637237 0.39159873 0.62027179 0.33358724 0.48009100 position of ions in cartesian coordinates (Angst): 3.04312110 7.54085900 5.42098280 2.95794810 4.14981040 5.42985720 3.60358070 5.84855190 5.26719340 3.14582980 8.39483650 4.07433620 3.84189570 8.37947400 6.51569180 1.52525180 7.45061500 5.85045790 1.56096920 4.43284770 6.10298060 3.56071860 3.00657390 6.31671470 4.96291720 6.09918900 4.77757170 2.68677530 3.42516440 4.00002390 5.15231190 3.66372370 3.91598730 6.20271790 3.33587240 4.80091000 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2271 Maximum index for augmentation-charges 4059 (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) : 0.8005427E+03 (-0.2574009E+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 = 1608.69656467 -Hartree energ DENC = -7117.33403831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11012071 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01235898 eigenvalues EBANDS = -438.75619639 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 800.54267832 eV energy without entropy = 800.53031934 energy(sigma->0) = 800.53855866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1147 total energy-change (2. order) :-0.6919648E+03 (-0.6758489E+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 = 1608.69656467 -Hartree energ DENC = -7117.33403831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11012071 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00864344 eigenvalues EBANDS = -1130.71732658 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.57783259 eV energy without entropy = 108.56918915 energy(sigma->0) = 108.57495144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1677503E+03 (-0.1671960E+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 = 1608.69656467 -Hartree energ DENC = -7117.33403831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11012071 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145537 eigenvalues EBANDS = -1298.46046287 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17249177 eV energy without entropy = -59.17394714 energy(sigma->0) = -59.17297690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5281354E+01 (-0.5267119E+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 = 1608.69656467 -Hartree energ DENC = -7117.33403831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11012071 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159934 eigenvalues EBANDS = -1303.75196097 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.45384590 eV energy without entropy = -64.46544525 energy(sigma->0) = -64.45771235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5662328E-01 (-0.5652834E-01) number of electron 75.9999964 magnetization augmentation part 11.8889902 magnetization Broyden mixing: rms(total) = 0.20063E+01 rms(broyden)= 0.19977E+01 rms(prec ) = 0.23015E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7117.33403831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11012071 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159800 eigenvalues EBANDS = -1303.80858291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.51046918 eV energy without entropy = -64.52206718 energy(sigma->0) = -64.51433518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.5111685E+01 (-0.1779119E+01) number of electron 75.9999961 magnetization augmentation part 11.1859383 magnetization Broyden mixing: rms(total) = 0.10655E+01 rms(broyden)= 0.10647E+01 rms(prec ) = 0.11269E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 1.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7204.11215074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.99759855 PAW double counting = 6436.97289494 -6451.08694540 entropy T*S EENTRO = 0.01159626 eigenvalues EBANDS = -1215.61084664 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39878456 eV energy without entropy = -59.41038082 energy(sigma->0) = -59.40264998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) : 0.2608005E+00 (-0.1115985E+00) number of electron 75.9999962 magnetization augmentation part 11.1392249 magnetization Broyden mixing: rms(total) = 0.41341E+00 rms(broyden)= 0.41334E+00 rms(prec ) = 0.44894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 1.0809 1.6857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7216.60687662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94905592 PAW double counting = 7794.17490141 -7807.19874323 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1204.89698638 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13798411 eV energy without entropy = -59.14958044 energy(sigma->0) = -59.14184955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2042017E-01 (-0.1412559E-01) number of electron 75.9999962 magnetization augmentation part 11.1439639 magnetization Broyden mixing: rms(total) = 0.13390E+00 rms(broyden)= 0.13388E+00 rms(prec ) = 0.15109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5159 2.3312 1.1083 1.1083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7222.15922970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35687554 PAW double counting = 8484.10244302 -8496.45900914 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1200.39930841 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.11756393 eV energy without entropy = -59.12916023 energy(sigma->0) = -59.12142937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.7889889E-02 (-0.2127186E-02) number of electron 75.9999962 magnetization augmentation part 11.1421421 magnetization Broyden mixing: rms(total) = 0.33805E-01 rms(broyden)= 0.33751E-01 rms(prec ) = 0.41102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 2.3935 1.4187 0.9973 0.9338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7226.38684934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64407636 PAW double counting = 8768.94752382 -8781.02003845 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1196.75083098 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12545382 eV energy without entropy = -59.13705013 energy(sigma->0) = -59.12931926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1744687E-02 (-0.4484573E-03) number of electron 75.9999962 magnetization augmentation part 11.1395721 magnetization Broyden mixing: rms(total) = 0.17827E-01 rms(broyden)= 0.17822E-01 rms(prec ) = 0.23516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 2.4427 1.8127 1.0214 1.0214 0.9704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7227.38429289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68897751 PAW double counting = 8753.86601048 -8765.92081730 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1195.81774108 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12719851 eV energy without entropy = -59.13879482 energy(sigma->0) = -59.13106395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1629487E-02 (-0.1099299E-03) number of electron 75.9999962 magnetization augmentation part 11.1410254 magnetization Broyden mixing: rms(total) = 0.64817E-02 rms(broyden)= 0.64770E-02 rms(prec ) = 0.12027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 2.4409 2.2008 1.1317 0.9571 1.0058 1.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7227.82420253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69673522 PAW double counting = 8731.09441964 -8743.13519554 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1195.40124956 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12882800 eV energy without entropy = -59.14042431 energy(sigma->0) = -59.13269343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1429858E-02 (-0.2397075E-04) number of electron 75.9999962 magnetization augmentation part 11.1403813 magnetization Broyden mixing: rms(total) = 0.27292E-02 rms(broyden)= 0.27257E-02 rms(prec ) = 0.72456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5224 2.7144 2.3742 1.5221 1.1485 0.9538 0.9720 0.9720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7228.30981077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71034976 PAW double counting = 8716.58857323 -8728.63375913 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1194.92627572 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13025785 eV energy without entropy = -59.14185417 energy(sigma->0) = -59.13412329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1403799E-02 (-0.1943413E-04) number of electron 75.9999962 magnetization augmentation part 11.1402722 magnetization Broyden mixing: rms(total) = 0.22933E-02 rms(broyden)= 0.22926E-02 rms(prec ) = 0.45796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 2.9251 2.4068 1.8510 0.9961 0.9961 1.1178 0.9310 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7228.67104323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71608621 PAW double counting = 8712.79525448 -8724.84002178 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.57260211 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13166165 eV energy without entropy = -59.14325797 energy(sigma->0) = -59.13552709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7811431E-03 (-0.9371384E-05) number of electron 75.9999962 magnetization augmentation part 11.1401940 magnetization Broyden mixing: rms(total) = 0.15702E-02 rms(broyden)= 0.15687E-02 rms(prec ) = 0.29739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 3.1855 2.4431 2.2602 1.1648 1.1648 0.9832 0.9832 0.9961 0.7460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7228.85701693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71707376 PAW double counting = 8714.83092077 -8726.87544676 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.38863841 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13244280 eV energy without entropy = -59.14403911 energy(sigma->0) = -59.13630824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 777 total energy-change (2. order) :-0.5449307E-03 (-0.4866533E-05) number of electron 75.9999962 magnetization augmentation part 11.1401855 magnetization Broyden mixing: rms(total) = 0.71304E-03 rms(broyden)= 0.71234E-03 rms(prec ) = 0.15079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7059 4.5200 2.6987 2.3672 1.6805 0.9817 0.9817 1.0340 1.0340 0.9275 0.8336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7229.00572060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71701133 PAW double counting = 8718.78417207 -8730.82780543 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.24130987 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13298773 eV energy without entropy = -59.14458405 energy(sigma->0) = -59.13685317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1920091E-03 (-0.1548072E-05) number of electron 75.9999962 magnetization augmentation part 11.1402334 magnetization Broyden mixing: rms(total) = 0.57810E-03 rms(broyden)= 0.57785E-03 rms(prec ) = 0.99296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7760 5.0859 2.7218 2.4741 2.0968 1.2673 1.2673 0.9783 0.9783 0.9866 0.8396 0.8396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7229.07376290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71663405 PAW double counting = 8719.23424353 -8731.27750299 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.17345620 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13317974 eV energy without entropy = -59.14477606 energy(sigma->0) = -59.13704518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1664183E-03 (-0.1344180E-05) number of electron 75.9999962 magnetization augmentation part 11.1402398 magnetization Broyden mixing: rms(total) = 0.25730E-03 rms(broyden)= 0.25708E-03 rms(prec ) = 0.48051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 5.8824 2.8178 2.3752 2.3752 1.5428 0.9835 0.9835 1.0660 1.0660 0.9691 0.9691 0.8286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7229.10799741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71666220 PAW double counting = 8718.32519845 -8730.36883721 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.13903696 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13334615 eV energy without entropy = -59.14494247 energy(sigma->0) = -59.13721159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.5051119E-04 (-0.2487340E-06) number of electron 75.9999962 magnetization augmentation part 11.1402221 magnetization Broyden mixing: rms(total) = 0.18513E-03 rms(broyden)= 0.18502E-03 rms(prec ) = 0.31556E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9365 6.7494 3.4215 2.6130 2.4476 1.7271 1.2672 1.2672 0.9781 0.9781 1.1441 0.9380 0.8214 0.8214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7229.11671699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71670437 PAW double counting = 8718.10795115 -8730.15183138 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.13016860 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13339667 eV energy without entropy = -59.14499299 energy(sigma->0) = -59.13726211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.4276513E-04 (-0.3213328E-06) number of electron 75.9999962 magnetization augmentation part 11.1402218 magnetization Broyden mixing: rms(total) = 0.12981E-03 rms(broyden)= 0.12969E-03 rms(prec ) = 0.18028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8989 7.0844 3.6154 2.5960 2.3637 1.8504 1.1666 1.1666 0.9868 0.9868 1.0722 1.0722 0.9893 0.8173 0.8173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7229.12259953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71663010 PAW double counting = 8718.16671828 -8730.21047049 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.12438257 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13343943 eV energy without entropy = -59.14503575 energy(sigma->0) = -59.13730487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7560934E-05 (-0.5099978E-07) number of electron 75.9999962 magnetization augmentation part 11.1402218 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1608.69656467 -Hartree energ DENC = -7229.12397189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71666473 PAW double counting = 8718.27658407 -8730.32032677 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1194.12306191 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13344699 eV energy without entropy = -59.14504331 energy(sigma->0) = -59.13731243 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.8053 2 -95.9744 3 -75.1883 4 -85.6052 5 -85.6045 6 -85.7002 7 -85.6920 8 -85.9201 9 -86.0874 10 -85.4113 11 -87.7423 12 -87.5150 E-fermi : -6.3308 XC(G=0): -2.2060 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.5866 2.00000 2 -30.4945 2.00000 3 -30.3760 2.00000 4 -30.1908 2.00000 5 -29.7401 2.00000 6 -29.6272 2.00000 7 -29.5047 2.00000 8 -29.3664 2.00000 9 -27.2176 2.00000 10 -20.3104 2.00000 11 -15.0033 2.00000 12 -14.5558 2.00000 13 -13.8145 2.00000 14 -12.8963 2.00000 15 -12.6931 2.00000 16 -12.4048 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156.39070 150.76550 1.26500 2.27041 -3.98106 Kinetic 1584.82096 1644.27537 1632.11777 4.23563 13.06327 -11.05419 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.5764658 -18.9228876 -12.2325051 -2.7076741 -0.2321195 0.7440977 in kB -13.7410191 -30.3178216 -19.5986423 -4.3381741 -0.3718966 1.1921765 external PRESSURE = -21.2191610 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 ----------------------------------------------------------------------------------------------- 0.908E+01 -.287E+02 -.667E+01 -.114E+02 0.293E+02 0.758E+01 0.249E+01 -.120E+01 -.967E+00 0.231E-03 -.135E-03 -.563E-04 0.132E+02 -.120E+02 -.209E+02 -.180E+02 0.986E+01 0.222E+02 0.441E+01 0.314E+01 -.309E+01 -.840E-04 0.219E-03 -.990E-04 0.668E+02 -.421E+01 -.532E+02 -.799E+02 0.240E+01 0.588E+02 0.127E+02 0.183E+01 -.543E+01 -.324E-03 0.382E-04 0.333E-04 0.201E+02 -.217E+03 0.326E+03 -.171E+02 0.243E+03 -.367E+03 -.287E+01 -.271E+02 0.411E+02 0.219E-03 -.524E-04 0.381E-03 -.161E+03 -.208E+03 -.296E+03 0.185E+03 0.235E+03 0.330E+03 -.244E+02 -.266E+02 -.339E+02 0.126E-03 -.112E-03 -.406E-03 0.374E+03 -.969E+02 -.114E+03 -.422E+03 0.944E+02 0.128E+03 0.481E+02 0.251E+01 -.137E+02 0.502E-03 -.619E-03 -.276E-03 0.368E+03 0.334E+02 -.196E+03 -.413E+03 -.255E+02 0.217E+03 0.445E+02 -.754E+01 -.216E+02 -.210E-03 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-0.056344 2.95795 4.14981 5.42986 -0.403321 1.010228 -1.698339 3.60358 5.84855 5.26719 -0.343452 0.021951 0.228857 3.14583 8.39484 4.07434 0.098076 -0.538517 0.275044 3.84190 8.37947 6.51569 -0.013106 -0.398850 -0.194347 1.52525 7.45061 5.85046 -0.198216 -0.033618 0.054161 1.56097 4.43285 6.10298 -0.449317 0.433173 0.084093 3.56072 3.00657 6.31671 1.003060 0.009679 0.415561 4.96292 6.09919 4.77757 -0.331376 -0.355010 0.178223 2.68678 3.42516 4.00002 0.109050 0.749241 0.744712 5.15231 3.66372 3.91599 -0.208739 -0.115456 -0.334882 6.20272 3.33587 4.80091 0.559994 -0.119994 0.303259 ----------------------------------------------------------------------------------- total drift: 0.027294 0.003148 0.002388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.1334469921 eV energy without entropy= -59.1450433115 energy(sigma->0) = -59.13731243 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.617 0.922 0.483 2.022 2 0.616 0.912 0.475 2.004 3 0.978 2.026 0.017 3.022 4 1.475 3.742 0.006 5.223 5 1.475 3.744 0.006 5.225 6 1.475 3.751 0.006 5.232 7 1.475 3.754 0.006 5.235 8 1.476 3.753 0.006 5.235 9 1.492 3.635 0.009 5.136 10 1.476 3.735 0.005 5.216 11 1.511 3.546 0.011 5.068 12 1.510 3.540 0.011 5.061 -------------------------------------------------- tot 15.58 37.06 1.04 53.68 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 172.419 User time (sec): 171.567 System time (sec): 0.852 Elapsed time (sec): 173.114 Maximum memory used (kb): 910368. Average memory used (kb): N/A Minor page faults: 156528 Major page faults: 0 Voluntary context switches: 4913