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 22:56:48 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 0.325 0.778 0.529- 6 1.57 5 1.58 4 1.58 3 1.80 2 0.320 0.302 0.548- 8 1.53 7 1.54 10 1.57 12 1.79 3 0.431 0.633 0.514- 9 1.42 11 1.51 1 1.80 4 0.321 0.862 0.395- 1 1.58 5 0.384 0.864 0.647- 1 1.58 6 0.182 0.725 0.565- 1 1.57 7 0.239 0.412 0.620- 2 1.54 8 0.292 0.170 0.621- 2 1.53 9 0.552 0.687 0.464- 3 1.42 10 0.278 0.289 0.397- 2 1.57 11 0.403 0.541 0.398- 3 1.51 12 0.499 0.310 0.549- 2 1.79 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) 0.324639670 0.777945740 0.528719600 0.320001430 0.302107260 0.547859380 0.430751130 0.633070860 0.514447600 0.320596500 0.862271500 0.395238710 0.384488690 0.863653430 0.646794150 0.181504960 0.724501460 0.565169070 0.238604190 0.411778710 0.619937690 0.292121770 0.170150330 0.620714590 0.551834750 0.686747210 0.463667140 0.278340050 0.289073480 0.397407090 0.402847600 0.540991020 0.398346120 0.498672990 0.310460780 0.548969600 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) 0.32463967 0.77794574 0.52871960 0.32000143 0.30210726 0.54785938 0.43075113 0.63307086 0.51444760 0.32059650 0.86227150 0.39523871 0.38448869 0.86365343 0.64679415 0.18150496 0.72450146 0.56516907 0.23860419 0.41177871 0.61993769 0.29212177 0.17015033 0.62071459 0.55183475 0.68674721 0.46366714 0.27834005 0.28907348 0.39740709 0.40284760 0.54099102 0.39834612 0.49867299 0.31046078 0.54896960 position of ions in cartesian coordinates (Angst): 3.24639670 7.77945740 5.28719600 3.20001430 3.02107260 5.47859380 4.30751130 6.33070860 5.14447600 3.20596500 8.62271500 3.95238710 3.84488690 8.63653430 6.46794150 1.81504960 7.24501460 5.65169070 2.38604190 4.11778710 6.19937690 2.92121770 1.70150330 6.20714590 5.51834750 6.86747210 4.63667140 2.78340050 2.89073480 3.97407090 4.02847600 5.40991020 3.98346120 4.98672990 3.10460780 5.48969600 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2287 Maximum index for augmentation-charges 4055 (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 : 912 total energy-change (2. order) : 0.7956139E+03 (-0.2594284E+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 = 1754.86525299 -Hartree energ DENC = -7251.23885714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27422884 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01846807 eigenvalues EBANDS = -456.08211801 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.61390725 eV energy without entropy = 795.63237533 energy(sigma->0) = 795.62006328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6944216E+03 (-0.6790494E+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 = 1754.86525299 -Hartree energ DENC = -7251.23885714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27422884 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00382673 eigenvalues EBANDS = -1150.52599104 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.19232904 eV energy without entropy = 101.18850230 energy(sigma->0) = 101.19105346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1639714E+03 (-0.1635494E+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 = 1754.86525299 -Hartree energ DENC = -7251.23885714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27422884 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01185662 eigenvalues EBANDS = -1314.50541568 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.77906572 eV energy without entropy = -62.79092234 energy(sigma->0) = -62.78301793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4648749E+01 (-0.4627013E+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 = 1754.86525299 -Hartree energ DENC = -7251.23885714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27422884 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1319.15390482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.42781505 eV energy without entropy = -67.43941148 energy(sigma->0) = -67.43168052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.5371325E-01 (-0.5360084E-01) number of electron 76.0000332 magnetization augmentation part 12.0581634 magnetization Broyden mixing: rms(total) = 0.19943E+01 rms(broyden)= 0.19899E+01 rms(prec ) = 0.22881E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7251.23885714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27422884 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1319.20761808 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.48152830 eV energy without entropy = -67.49312474 energy(sigma->0) = -67.48539378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) : 0.4710014E+01 (-0.1899230E+01) number of electron 76.0000305 magnetization augmentation part 11.2072741 magnetization Broyden mixing: rms(total) = 0.11036E+01 rms(broyden)= 0.11028E+01 rms(prec ) = 0.11557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2545 1.2545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7350.78170699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90739619 PAW double counting = 6568.50159587 -6583.24005230 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1218.76810042 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.77151444 eV energy without entropy = -62.78311088 energy(sigma->0) = -62.77537992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.1791575E+00 (-0.9154429E-01) number of electron 76.0000306 magnetization augmentation part 11.1918012 magnetization Broyden mixing: rms(total) = 0.40610E+00 rms(broyden)= 0.40606E+00 rms(prec ) = 0.44205E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 1.0387 1.6363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7360.63090607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65387672 PAW double counting = 8045.80590354 -8059.13892974 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1210.89165459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59235695 eV energy without entropy = -62.60395336 energy(sigma->0) = -62.59622242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1122495E-01 (-0.9846927E-02) number of electron 76.0000306 magnetization augmentation part 11.1871234 magnetization Broyden mixing: rms(total) = 0.13727E+00 rms(broyden)= 0.13726E+00 rms(prec ) = 0.15544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5147 2.3739 1.0239 1.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7367.33083574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12870332 PAW double counting = 8861.98097221 -8874.53075909 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1205.43856588 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.58113200 eV energy without entropy = -62.59272840 energy(sigma->0) = -62.58499747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.7937459E-02 (-0.2251465E-02) number of electron 76.0000306 magnetization augmentation part 11.1835512 magnetization Broyden mixing: rms(total) = 0.34361E-01 rms(broyden)= 0.34347E-01 rms(prec ) = 0.43726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 2.4288 1.6202 0.9895 0.9895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7372.01459939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43943492 PAW double counting = 9255.50741568 -9267.65606601 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.47460785 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.58906946 eV energy without entropy = -62.60066586 energy(sigma->0) = -62.59293493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.2056754E-02 (-0.3513072E-03) number of electron 76.0000306 magnetization augmentation part 11.1828772 magnetization Broyden mixing: rms(total) = 0.15509E-01 rms(broyden)= 0.15500E-01 rms(prec ) = 0.23574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 2.5039 1.9117 1.0216 1.0216 0.9669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7373.10398404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47807133 PAW double counting = 9221.94752464 -9234.07112289 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.45096843 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59112621 eV energy without entropy = -62.60272262 energy(sigma->0) = -62.59499168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.1677673E-02 (-0.6283624E-04) number of electron 76.0000306 magnetization augmentation part 11.1830033 magnetization Broyden mixing: rms(total) = 0.59625E-02 rms(broyden)= 0.59570E-02 rms(prec ) = 0.13887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.5590 2.2106 1.1045 1.1045 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7373.54294704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48626452 PAW double counting = 9196.42382129 -9208.54301530 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1200.02628054 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59280388 eV energy without entropy = -62.60440029 energy(sigma->0) = -62.59666935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 868 total energy-change (2. order) :-0.1883053E-02 (-0.4805384E-04) number of electron 76.0000306 magnetization augmentation part 11.1833522 magnetization Broyden mixing: rms(total) = 0.42941E-02 rms(broyden)= 0.42921E-02 rms(prec ) = 0.90967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 2.7464 2.3701 1.5645 0.9622 0.9622 0.9587 0.9587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7373.92196044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48915302 PAW double counting = 9174.53362415 -9186.65790077 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.64695608 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59468694 eV energy without entropy = -62.60628334 energy(sigma->0) = -62.59855241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.1367224E-02 (-0.2840828E-04) number of electron 76.0000306 magnetization augmentation part 11.1827633 magnetization Broyden mixing: rms(total) = 0.37825E-02 rms(broyden)= 0.37809E-02 rms(prec ) = 0.62483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6224 3.4750 2.4981 1.8907 1.1324 1.1324 1.0716 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.22540291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49409080 PAW double counting = 9173.28619615 -9185.41442089 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.34587049 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59605416 eV energy without entropy = -62.60765057 energy(sigma->0) = -62.59991963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.1231601E-02 (-0.2271208E-04) number of electron 76.0000306 magnetization augmentation part 11.1826734 magnetization Broyden mixing: rms(total) = 0.17199E-02 rms(broyden)= 0.17184E-02 rms(prec ) = 0.31464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6874 3.8524 2.6082 2.3086 1.4487 1.0308 1.0308 1.0630 0.9223 0.9223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.42200536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49315618 PAW double counting = 9178.72871083 -9190.85621106 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.15028953 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59728576 eV energy without entropy = -62.60888217 energy(sigma->0) = -62.60115123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.5944536E-03 (-0.7426551E-05) number of electron 76.0000306 magnetization augmentation part 11.1826465 magnetization Broyden mixing: rms(total) = 0.10910E-02 rms(broyden)= 0.10901E-02 rms(prec ) = 0.18301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7476 4.8983 2.6823 2.3584 1.6865 1.1056 1.1056 1.0139 0.8961 0.8961 0.8334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.49626877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49197731 PAW double counting = 9185.46037282 -9197.58556975 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.07774501 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59788022 eV energy without entropy = -62.60947662 energy(sigma->0) = -62.60174568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 691 total energy-change (2. order) :-0.2321813E-03 (-0.1369939E-05) number of electron 76.0000306 magnetization augmentation part 11.1827669 magnetization Broyden mixing: rms(total) = 0.73600E-03 rms(broyden)= 0.73567E-03 rms(prec ) = 0.11973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7892 5.4451 2.7283 2.2510 2.0494 1.2107 1.1373 1.1373 0.9420 0.9420 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.52070594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49088929 PAW double counting = 9185.04630772 -9197.17100241 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.05295424 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59811240 eV energy without entropy = -62.60970880 energy(sigma->0) = -62.60197787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.1646705E-03 (-0.8555254E-06) number of electron 76.0000306 magnetization augmentation part 11.1827565 magnetization Broyden mixing: rms(total) = 0.32622E-03 rms(broyden)= 0.32598E-03 rms(prec ) = 0.65143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8619 6.3381 2.9691 2.4226 2.1638 1.5955 1.1143 1.1143 0.9749 0.9749 0.9175 0.8790 0.8790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.54152780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49117727 PAW double counting = 9183.85357677 -9195.97904947 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.03180702 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59827707 eV energy without entropy = -62.60987347 energy(sigma->0) = -62.60214254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.9812814E-04 (-0.5966553E-06) number of electron 76.0000306 magnetization augmentation part 11.1827191 magnetization Broyden mixing: rms(total) = 0.18645E-03 rms(broyden)= 0.18628E-03 rms(prec ) = 0.34464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9113 6.9224 3.3885 2.5787 2.2549 1.7402 1.1421 1.1421 1.1155 0.9376 0.9376 0.9310 0.8782 0.8782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.55168869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49143990 PAW double counting = 9183.65532615 -9195.78112416 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.02168158 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59837520 eV energy without entropy = -62.60997160 energy(sigma->0) = -62.60224066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4448499E-04 (-0.2498657E-06) number of electron 76.0000306 magnetization augmentation part 11.1827252 magnetization Broyden mixing: rms(total) = 0.11293E-03 rms(broyden)= 0.11284E-03 rms(prec ) = 0.18645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0103 7.6423 4.0834 2.6869 2.3770 1.8397 1.6400 1.0183 1.0183 1.0439 1.0357 1.0357 0.8701 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.55019051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49126752 PAW double counting = 9183.28490675 -9195.41064570 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.02311094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59841968 eV energy without entropy = -62.61001609 energy(sigma->0) = -62.60228515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.2257127E-04 (-0.1268112E-06) number of electron 76.0000306 magnetization augmentation part 11.1827411 magnetization Broyden mixing: rms(total) = 0.69750E-04 rms(broyden)= 0.69690E-04 rms(prec ) = 0.97681E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 7.7591 4.3435 2.8415 2.4355 2.0921 1.5751 1.2306 1.1162 1.1162 0.9858 0.9858 1.0413 0.8617 0.9191 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.86525299 -Hartree energ DENC = -7374.54835244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49111930 PAW double counting = 9183.19522380 -9195.32084478 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1199.02494132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.59844225 eV energy without entropy = -62.61003866 energy(sigma->0) = -62.60230772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.8743551E-05 (-0.4331250E-07) number of electron 76.0000306 magnetization augmentation part 11.1827411 magnetization Free energy of the ion-electron system (eV) 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----------------------------------------------------------------------------------------------- -.157E+02 -.392E+01 -.506E+01 0.000E+00 0.853E-13 0.242E-12 0.157E+02 0.391E+01 0.506E+01 0.141E-02 0.295E-03 -.102E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.24640 7.77946 5.28720 -0.162144 0.143156 -0.668070 3.20001 3.02107 5.47859 5.118000 0.164137 -1.345466 4.30751 6.33071 5.14448 0.979029 -1.421189 -1.322580 3.20597 8.62271 3.95239 -0.040632 0.121514 -0.017087 3.84489 8.63653 6.46794 0.083470 -0.145935 0.006708 1.81505 7.24501 5.65169 -0.268929 -0.103406 0.112440 2.38604 4.11779 6.19938 -0.320012 1.247298 0.581709 2.92122 1.70150 6.20715 -0.482422 -1.860822 1.023270 5.51835 6.86747 4.63667 0.171320 0.465750 0.576524 2.78340 2.89073 3.97407 -0.227472 0.077500 -0.447693 4.02848 5.40991 3.98346 -0.790171 1.099793 1.328200 4.98673 3.10461 5.48970 -4.060039 0.212203 0.172047 ----------------------------------------------------------------------------------- total drift: -0.013819 -0.002676 -0.001896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.5984509954 eV energy without entropy= -62.6100474014 energy(sigma->0) = -62.60231646 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.953 0.502 2.091 2 0.614 0.941 0.541 2.096 3 1.054 1.837 0.034 2.925 4 1.476 3.746 0.006 5.229 5 1.476 3.745 0.006 5.227 6 1.476 3.750 0.006 5.232 7 1.475 3.763 0.007 5.245 8 1.474 3.774 0.007 5.255 9 1.495 3.643 0.011 5.149 10 1.475 3.755 0.006 5.236 11 1.497 3.618 0.007 5.122 12 1.478 3.683 0.003 5.165 -------------------------------------------------- tot 15.63 37.21 1.14 53.97 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 183.622 User time (sec): 182.706 System time (sec): 0.916 Elapsed time (sec): 183.786 Maximum memory used (kb): 912904. Average memory used (kb): N/A Minor page faults: 174532 Major page faults: 0 Voluntary context switches: 2472