vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 00:10:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.300 0.750 0.545- 6 1.58 5 1.58 4 1.58 3 1.73 2 0.287 0.425 0.542- 8 1.58 7 1.58 10 1.59 3 1.74 3 0.352 0.586 0.529- 9 1.45 1 1.73 2 1.74 4 0.315 0.832 0.410- 1 1.58 5 0.385 0.831 0.651- 1 1.58 6 0.148 0.747 0.588- 1 1.58 7 0.145 0.449 0.608- 2 1.58 8 0.368 0.323 0.633- 2 1.58 9 0.488 0.596 0.480- 3 1.45 10 0.269 0.354 0.401- 2 1.59 11 0.528 0.343 0.387- 12 1.42 12 0.641 0.336 0.473- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.300063790 0.750280170 0.544618000 0.287178810 0.425037360 0.542023990 0.351939770 0.586283850 0.529430540 0.314508320 0.831931250 0.409889870 0.384503740 0.830650250 0.651333110 0.148219250 0.747148790 0.587957200 0.145120220 0.449196980 0.607665530 0.367559630 0.323294940 0.632817930 0.487701640 0.596387890 0.479882740 0.268836920 0.353588340 0.401361180 0.528064160 0.343265380 0.386822490 0.640707480 0.335686590 0.473468150 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) 0.30006379 0.75028017 0.54461800 0.28717881 0.42503736 0.54202399 0.35193977 0.58628385 0.52943054 0.31450832 0.83193125 0.40988987 0.38450374 0.83065025 0.65133311 0.14821925 0.74714879 0.58795720 0.14512022 0.44919698 0.60766553 0.36755963 0.32329494 0.63281793 0.48770164 0.59638789 0.47988274 0.26883692 0.35358834 0.40136118 0.52806416 0.34326538 0.38682249 0.64070748 0.33568659 0.47346815 position of ions in cartesian coordinates (Angst): 3.00063790 7.50280170 5.44618000 2.87178810 4.25037360 5.42023990 3.51939770 5.86283850 5.29430540 3.14508320 8.31931250 4.09889870 3.84503740 8.30650250 6.51333110 1.48219250 7.47148790 5.87957200 1.45120220 4.49196980 6.07665530 3.67559630 3.23294940 6.32817930 4.87701640 5.96387890 4.79882740 2.68836920 3.53588340 4.01361180 5.28064160 3.43265380 3.86822490 6.40707480 3.35686590 4.73468150 -------------------------------------------------------------------------------------------------------- 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 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2292 Maximum index for augmentation-charges 4071 (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) : 0.8037804E+03 (-0.2577930E+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 = 1600.43397191 -Hartree energ DENC = -7102.46779420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40085536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00655823 eigenvalues EBANDS = -442.39398382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.78035968 eV energy without entropy = 803.78691791 energy(sigma->0) = 803.78254576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6960909E+03 (-0.6793622E+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 = 1600.43397191 -Hartree energ DENC = -7102.46779420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40085536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00580996 eigenvalues EBANDS = -1138.49727659 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.68943510 eV energy without entropy = 107.68362514 energy(sigma->0) = 107.68749845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1675416E+03 (-0.1670637E+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 = 1600.43397191 -Hartree energ DENC = -7102.46779420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40085536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00622539 eigenvalues EBANDS = -1306.03933783 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.85221071 eV energy without entropy = -59.85843610 energy(sigma->0) = -59.85428584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5100083E+01 (-0.5082099E+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 = 1600.43397191 -Hartree energ DENC = -7102.46779420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40085536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02017709 eigenvalues EBANDS = -1311.15337303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.95229421 eV energy without entropy = -64.97247131 energy(sigma->0) = -64.95901991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5987035E-01 (-0.5967786E-01) number of electron 75.9999949 magnetization augmentation part 11.8917710 magnetization Broyden mixing: rms(total) = 0.20624E+01 rms(broyden)= 0.20533E+01 rms(prec ) = 0.23464E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7102.46779420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.40085536 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02016342 eigenvalues EBANDS = -1311.21322971 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01216456 eV energy without entropy = -65.03232798 energy(sigma->0) = -65.01888570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5081816E+01 (-0.1764460E+01) number of electron 75.9999948 magnetization augmentation part 11.2047609 magnetization Broyden mixing: rms(total) = 0.10996E+01 rms(broyden)= 0.10988E+01 rms(prec ) = 0.11602E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 1.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7190.30546045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31720265 PAW double counting = 6525.33105224 -6539.47364040 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1221.97757448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93034842 eV energy without entropy = -59.94194475 energy(sigma->0) = -59.93421386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) : 0.2766695E+00 (-0.1016050E+00) number of electron 75.9999948 magnetization augmentation part 11.1549550 magnetization Broyden mixing: rms(total) = 0.41663E+00 rms(broyden)= 0.41657E+00 rms(prec ) = 0.45029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 1.0770 1.7455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7204.97905847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38147602 PAW double counting = 8051.86754009 -8064.98248790 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1209.11922070 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65367890 eV energy without entropy = -59.66527525 energy(sigma->0) = -59.65754435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1137292E-01 (-0.1480614E-01) number of electron 75.9999948 magnetization augmentation part 11.1578182 magnetization Broyden mixing: rms(total) = 0.13027E+00 rms(broyden)= 0.13025E+00 rms(prec ) = 0.14627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 2.3436 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7211.56609714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83760742 PAW double counting = 8860.64006551 -8873.10902673 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.62292709 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64230598 eV energy without entropy = -59.65390233 energy(sigma->0) = -59.64617143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.7955554E-02 (-0.2168611E-02) number of electron 75.9999948 magnetization augmentation part 11.1577164 magnetization Broyden mixing: rms(total) = 0.34473E-01 rms(broyden)= 0.34405E-01 rms(prec ) = 0.41221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 2.4095 1.4361 1.0233 0.8551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7215.97408505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11474481 PAW double counting = 9157.54264537 -9169.74729350 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1199.76434523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65026154 eV energy without entropy = -59.66185790 energy(sigma->0) = -59.65412699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1538061E-02 (-0.4555765E-03) number of electron 75.9999948 magnetization augmentation part 11.1558171 magnetization Broyden mixing: rms(total) = 0.19208E-01 rms(broyden)= 0.19206E-01 rms(prec ) = 0.24164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 2.4231 1.7803 1.0142 1.0142 0.9915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7217.00756968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15802288 PAW double counting = 9144.62363462 -9156.81046208 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1198.79349740 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65179960 eV energy without entropy = -59.66339596 energy(sigma->0) = -59.65566505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.1650762E-02 (-0.1528755E-03) number of electron 75.9999948 magnetization augmentation part 11.1559477 magnetization Broyden mixing: rms(total) = 0.69946E-02 rms(broyden)= 0.69823E-02 rms(prec ) = 0.11637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.3208 2.3208 1.1562 1.0212 1.0097 1.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7217.65628904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17200944 PAW double counting = 9116.31782938 -9128.49646314 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1198.16860905 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65345036 eV energy without entropy = -59.66504672 energy(sigma->0) = -59.65731581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) :-0.1357547E-02 (-0.3086297E-04) number of electron 75.9999948 magnetization augmentation part 11.1558010 magnetization Broyden mixing: rms(total) = 0.26973E-02 rms(broyden)= 0.26934E-02 rms(prec ) = 0.66462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 2.8892 2.4557 1.5182 1.1169 0.9982 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7218.18458561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18431727 PAW double counting = 9102.79977328 -9114.97763395 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.65475096 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65480790 eV energy without entropy = -59.66640427 energy(sigma->0) = -59.65867336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1319635E-02 (-0.1491734E-04) number of electron 75.9999948 magnetization augmentation part 11.1555896 magnetization Broyden mixing: rms(total) = 0.24715E-02 rms(broyden)= 0.24709E-02 rms(prec ) = 0.44026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 2.7593 2.3743 1.8886 1.1201 1.0151 1.0151 0.9767 0.9767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7218.67177666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19301895 PAW double counting = 9096.18811502 -9108.36537370 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.17818321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65612754 eV energy without entropy = -59.66772390 energy(sigma->0) = -59.65999299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.7582772E-03 (-0.7054016E-05) number of electron 75.9999948 magnetization augmentation part 11.1554618 magnetization Broyden mixing: rms(total) = 0.98771E-03 rms(broyden)= 0.98685E-03 rms(prec ) = 0.26175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5834 3.1420 2.3986 2.3547 1.3600 0.9666 0.9666 1.0775 1.0775 0.9070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7218.88957219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19489627 PAW double counting = 9102.20517582 -9114.38174853 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.96370926 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65688582 eV energy without entropy = -59.66848218 energy(sigma->0) = -59.66075127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5219551E-03 (-0.6055047E-05) number of electron 75.9999948 magnetization augmentation part 11.1555568 magnetization Broyden mixing: rms(total) = 0.72914E-03 rms(broyden)= 0.72804E-03 rms(prec ) = 0.14035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6750 4.1061 2.6236 2.2951 1.7387 0.9603 0.9603 1.0575 1.0575 1.0507 0.9005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7219.12956955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19584244 PAW double counting = 9102.89265786 -9115.06836357 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.72604701 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65740777 eV energy without entropy = -59.66900414 energy(sigma->0) = -59.66127323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1413733E-03 (-0.1200019E-05) number of electron 75.9999948 magnetization augmentation part 11.1555626 magnetization Broyden mixing: rms(total) = 0.42621E-03 rms(broyden)= 0.42580E-03 rms(prec ) = 0.87195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7428 4.9481 2.8631 2.4294 1.8477 0.9616 0.9616 1.1553 1.1553 1.1361 0.9658 0.7466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7219.20612886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19584497 PAW double counting = 9102.65494195 -9114.83089550 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.64938377 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65754915 eV energy without entropy = -59.66914551 energy(sigma->0) = -59.66141460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1231502E-03 (-0.8166801E-06) number of electron 75.9999948 magnetization augmentation part 11.1555275 magnetization Broyden mixing: rms(total) = 0.31971E-03 rms(broyden)= 0.31951E-03 rms(prec ) = 0.53979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8059 5.8276 2.7910 2.4231 2.0452 1.5481 0.9596 0.9596 1.2521 1.0417 1.0417 0.9541 0.8263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7219.24123321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19590167 PAW double counting = 9103.18790080 -9115.36417056 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.61414306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65767230 eV energy without entropy = -59.66926866 energy(sigma->0) = -59.66153775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.7184634E-04 (-0.3877990E-06) number of electron 75.9999948 magnetization augmentation part 11.1555245 magnetization Broyden mixing: rms(total) = 0.11084E-03 rms(broyden)= 0.11078E-03 rms(prec ) = 0.26908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9479 6.9789 3.3156 2.6883 2.4624 1.7259 0.9593 0.9593 1.1969 1.1969 1.0540 0.9967 0.9967 0.7916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7219.25257231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19589148 PAW double counting = 9102.46414414 -9114.64054213 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.60273739 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65774414 eV energy without entropy = -59.66934051 energy(sigma->0) = -59.66160960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.4495377E-04 (-0.2972979E-06) number of electron 75.9999948 magnetization augmentation part 11.1555309 magnetization Broyden mixing: rms(total) = 0.11452E-03 rms(broyden)= 0.11449E-03 rms(prec ) = 0.15636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9517 7.1984 3.5885 2.5733 2.1498 2.1498 1.3867 1.3867 0.9611 0.9611 1.1120 1.1120 1.0177 0.9340 0.7928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7219.25521683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19570492 PAW double counting = 9102.21287863 -9114.38922417 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.60000371 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65778910 eV energy without entropy = -59.66938546 energy(sigma->0) = -59.66165455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.1383320E-04 (-0.8598902E-07) number of electron 75.9999948 magnetization augmentation part 11.1555237 magnetization Broyden mixing: rms(total) = 0.57914E-04 rms(broyden)= 0.57861E-04 rms(prec ) = 0.84743E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0162 7.7911 4.1625 2.7071 2.3711 2.3711 1.5968 0.9589 0.9589 1.2273 1.2273 1.0928 1.0928 0.9444 0.9444 0.7963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7219.25645706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19571567 PAW double counting = 9102.56465458 -9114.74090539 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.59888279 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65780293 eV energy without entropy = -59.66939930 energy(sigma->0) = -59.66166838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 467 total energy-change (2. order) :-0.5663450E-05 (-0.4871211E-07) number of electron 75.9999948 magnetization augmentation part 11.1555237 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1600.43397191 -Hartree energ DENC = -7219.25657060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19568511 PAW double counting = 9102.45434719 -9114.63056778 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.59877457 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65780859 eV energy without entropy = -59.66940496 energy(sigma->0) = -59.66167405 -------------------------------------------------------------------------------------------------------- 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 -95.6443 2 -95.8084 3 -75.2375 4 -85.6151 5 -85.6144 6 -85.7667 7 -85.8086 8 -85.7645 9 -86.2344 10 -85.7232 11 -87.3647 12 -87.2473 E-fermi : -6.5188 XC(G=0): -2.2099 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------- total drift: 0.034696 0.015553 -0.004839 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6578085923 eV energy without entropy= -59.6694049588 energy(sigma->0) = -59.66167405 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.626 0.963 0.517 2.106 2 0.623 0.949 0.504 2.076 3 0.977 2.089 0.019 3.085 4 1.475 3.751 0.006 5.232 5 1.475 3.752 0.006 5.232 6 1.475 3.751 0.006 5.232 7 1.475 3.750 0.006 5.231 8 1.475 3.749 0.006 5.230 9 1.492 3.638 0.010 5.140 10 1.475 3.748 0.006 5.230 11 1.510 3.541 0.011 5.062 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.22 1.11 53.91 total amount of memory used by VASP MPI-rank0 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. 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): 177.492 User time (sec): 176.024 System time (sec): 1.468 Elapsed time (sec): 177.844 Maximum memory used (kb): 913004. Average memory used (kb): N/A Minor page faults: 164766 Major page faults: 0 Voluntary context switches: 4025