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 02:24:27 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 0.324 0.770 0.527- 6 1.58 4 1.58 5 1.58 3 1.82 2 0.330 0.305 0.545- 12 1.57 8 1.58 10 1.58 7 1.59 3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82 4 0.320 0.852 0.392- 1 1.58 5 0.385 0.854 0.646- 1 1.58 6 0.178 0.719 0.562- 1 1.58 7 0.253 0.425 0.615- 2 1.59 8 0.298 0.172 0.626- 2 1.58 9 0.557 0.683 0.474- 3 1.43 10 0.276 0.285 0.397- 2 1.58 11 0.386 0.555 0.400- 3 1.45 12 0.485 0.328 0.546- 2 1.57 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) 0.323825960 0.769814660 0.527190730 0.329703750 0.304540020 0.545007560 0.433044670 0.625085790 0.517224740 0.319745590 0.851684680 0.392258480 0.384564290 0.853958390 0.646188880 0.178491870 0.718904450 0.561702510 0.253316230 0.424530370 0.615002010 0.297897400 0.172445960 0.625556160 0.556530580 0.683033350 0.474368360 0.276177730 0.285485140 0.397329110 0.385664820 0.555453620 0.399779510 0.485440830 0.327815350 0.545662670 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) 0.32382596 0.76981466 0.52719073 0.32970375 0.30454002 0.54500756 0.43304467 0.62508579 0.51722474 0.31974559 0.85168468 0.39225848 0.38456429 0.85395839 0.64618888 0.17849187 0.71890445 0.56170251 0.25331623 0.42453037 0.61500201 0.29789740 0.17244596 0.62555616 0.55653058 0.68303335 0.47436836 0.27617773 0.28548514 0.39732911 0.38566482 0.55545362 0.39977951 0.48544083 0.32781535 0.54566267 position of ions in cartesian coordinates (Angst): 3.23825960 7.69814660 5.27190730 3.29703750 3.04540020 5.45007560 4.33044670 6.25085790 5.17224740 3.19745590 8.51684680 3.92258480 3.84564290 8.53958390 6.46188880 1.78491870 7.18904450 5.61702510 2.53316230 4.24530370 6.15002010 2.97897400 1.72445960 6.25556160 5.56530580 6.83033350 4.74368360 2.76177730 2.85485140 3.97329110 3.85664820 5.55453620 3.99779510 4.85440830 3.27815350 5.45662670 -------------------------------------------------------------------------------------------------------- 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 2269 Maximum index for augmentation-charges 4068 (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) : 0.7986995E+03 (-0.2597275E+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 = 1892.92051859 -Hartree energ DENC = -7384.86292148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65404411 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01723015 eigenvalues EBANDS = -457.80879020 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.69948953 eV energy without entropy = 798.71671968 energy(sigma->0) = 798.70523291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6962192E+03 (-0.6788720E+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 = 1892.92051859 -Hartree energ DENC = -7384.86292148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65404411 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00192384 eigenvalues EBANDS = -1154.04716015 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.48027357 eV energy without entropy = 102.47834973 energy(sigma->0) = 102.47963229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1660228E+03 (-0.1656985E+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 = 1892.92051859 -Hartree energ DENC = -7384.86292148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65404411 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01157471 eigenvalues EBANDS = -1320.07958927 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.54250468 eV energy without entropy = -63.55407939 energy(sigma->0) = -63.54636292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.4580967E+01 (-0.4564207E+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 = 1892.92051859 -Hartree energ DENC = -7384.86292148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65404411 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162011 eigenvalues EBANDS = -1324.66060195 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.12347196 eV energy without entropy = -68.13509207 energy(sigma->0) = -68.12734533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.5945924E-01 (-0.5927021E-01) number of electron 75.9999671 magnetization augmentation part 12.0600955 magnetization Broyden mixing: rms(total) = 0.19893E+01 rms(broyden)= 0.19849E+01 rms(prec ) = 0.22734E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7384.86292148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.65404411 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1324.72003750 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.18293120 eV energy without entropy = -68.19452762 energy(sigma->0) = -68.18679667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) : 0.4569800E+01 (-0.1876905E+01) number of electron 75.9999688 magnetization augmentation part 11.2347905 magnetization Broyden mixing: rms(total) = 0.10979E+01 rms(broyden)= 0.10972E+01 rms(prec ) = 0.11477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7484.07368877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25187163 PAW double counting = 6589.76861482 -6604.50634865 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1224.71819903 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.61313122 eV energy without entropy = -63.62472762 energy(sigma->0) = -63.61699668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1474614E+00 (-0.9090146E-01) number of electron 75.9999689 magnetization augmentation part 11.2043112 magnetization Broyden mixing: rms(total) = 0.39782E+00 rms(broyden)= 0.39779E+00 rms(prec ) = 0.43026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 1.0617 1.6221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7496.30978237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13263942 PAW double counting = 8124.59651354 -8137.98726843 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1214.56239077 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.46566982 eV energy without entropy = -63.47726623 energy(sigma->0) = -63.46953529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.1480792E-03 (-0.8774633E-02) number of electron 75.9999690 magnetization augmentation part 11.2065247 magnetization Broyden mixing: rms(total) = 0.13505E+00 rms(broyden)= 0.13504E+00 rms(prec ) = 0.15053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 2.3743 1.0894 1.0894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7502.90323345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57987072 PAW double counting = 8934.45873301 -8947.06676257 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1209.19874822 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.46552174 eV energy without entropy = -63.47711813 energy(sigma->0) = -63.46938720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1080437E-01 (-0.1728105E-02) number of electron 75.9999690 magnetization augmentation part 11.2021098 magnetization Broyden mixing: rms(total) = 0.31676E-01 rms(broyden)= 0.31664E-01 rms(prec ) = 0.37561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 2.4350 1.6555 1.0117 1.0117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7508.29865842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91976326 PAW double counting = 9348.93791358 -9361.15983742 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1204.54012588 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47632610 eV energy without entropy = -63.48792250 energy(sigma->0) = -63.48019157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.2032854E-02 (-0.4163296E-03) number of electron 75.9999690 magnetization augmentation part 11.2005160 magnetization Broyden mixing: rms(total) = 0.15037E-01 rms(broyden)= 0.15026E-01 rms(prec ) = 0.18988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 2.4783 1.8265 0.9689 0.9689 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7509.69636506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96790002 PAW double counting = 9315.93979657 -9328.13747418 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1203.21683508 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47835896 eV energy without entropy = -63.48995536 energy(sigma->0) = -63.48222443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.9339807E-03 (-0.4862027E-04) number of electron 75.9999690 magnetization augmentation part 11.2011251 magnetization Broyden mixing: rms(total) = 0.71653E-02 rms(broyden)= 0.71629E-02 rms(prec ) = 0.10867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.5429 2.1211 1.1611 1.1611 1.0113 0.8154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7510.04346526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97226991 PAW double counting = 9299.08991115 -9311.28088293 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.88174459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47929294 eV energy without entropy = -63.49088934 energy(sigma->0) = -63.48315841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1348402E-02 (-0.2959414E-04) number of electron 75.9999690 magnetization augmentation part 11.2016223 magnetization Broyden mixing: rms(total) = 0.30811E-02 rms(broyden)= 0.30784E-02 rms(prec ) = 0.61016E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 2.7614 2.4209 1.5039 0.9888 0.9888 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7510.56542839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97800173 PAW double counting = 9276.70996460 -9288.90133074 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.36646733 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48064134 eV energy without entropy = -63.49223774 energy(sigma->0) = -63.48450681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8757811E-03 (-0.1290671E-04) number of electron 75.9999690 magnetization augmentation part 11.2012298 magnetization Broyden mixing: rms(total) = 0.29054E-02 rms(broyden)= 0.29046E-02 rms(prec ) = 0.43268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 2.8539 2.3979 2.0002 1.1351 1.1351 1.0334 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.01464786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98558273 PAW double counting = 9270.60679511 -9282.80103895 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.92282695 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48151712 eV energy without entropy = -63.49311352 energy(sigma->0) = -63.48538259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.6143578E-03 (-0.7313253E-05) number of electron 75.9999690 magnetization augmentation part 11.2006672 magnetization Broyden mixing: rms(total) = 0.11787E-02 rms(broyden)= 0.11781E-02 rms(prec ) = 0.23067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5961 3.3031 2.5272 2.2466 1.4074 0.8894 1.0335 1.0335 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.35150604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99057311 PAW double counting = 9277.28933309 -9289.48372588 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.59142454 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48213148 eV energy without entropy = -63.49372788 energy(sigma->0) = -63.48599695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 699 total energy-change (2. order) :-0.2841413E-03 (-0.2443153E-05) number of electron 75.9999690 magnetization augmentation part 11.2009750 magnetization Broyden mixing: rms(total) = 0.53320E-03 rms(broyden)= 0.53241E-03 rms(prec ) = 0.12503E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7217 4.3626 2.6923 2.2188 1.8010 1.1770 1.0698 1.0698 0.9373 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.50147936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98883091 PAW double counting = 9278.69628496 -9290.88811916 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.44255175 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48241562 eV energy without entropy = -63.49401202 energy(sigma->0) = -63.48628109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1921236E-03 (-0.1400886E-05) number of electron 75.9999690 magnetization augmentation part 11.2010352 magnetization Broyden mixing: rms(total) = 0.36876E-03 rms(broyden)= 0.36837E-03 rms(prec ) = 0.72387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7814 5.1021 2.7257 2.3975 1.8362 1.2850 1.2850 0.9459 0.9459 1.0761 1.0761 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.63090062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98923740 PAW double counting = 9279.00400227 -9291.19597466 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.31359092 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48260775 eV energy without entropy = -63.49420415 energy(sigma->0) = -63.48647321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1084728E-03 (-0.6176320E-06) number of electron 75.9999690 magnetization augmentation part 11.2009568 magnetization Broyden mixing: rms(total) = 0.23484E-03 rms(broyden)= 0.23473E-03 rms(prec ) = 0.41670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8962 6.0988 3.0203 2.5236 2.1149 1.7033 1.1189 1.1189 0.9309 0.9309 1.2022 0.9257 1.0664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.69122561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99044648 PAW double counting = 9279.18260279 -9291.37504112 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.25411754 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48271622 eV energy without entropy = -63.49431262 energy(sigma->0) = -63.48658168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.5752634E-04 (-0.3239610E-06) number of electron 75.9999690 magnetization augmentation part 11.2009607 magnetization Broyden mixing: rms(total) = 0.96325E-04 rms(broyden)= 0.96252E-04 rms(prec ) = 0.19499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9459 6.7156 3.3958 2.6560 2.3504 1.7842 1.1772 1.1772 1.2117 0.9416 0.9416 0.9393 1.0030 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.70990039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99027421 PAW double counting = 9278.65850649 -9290.85088404 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.23538879 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48277374 eV energy without entropy = -63.49437015 energy(sigma->0) = -63.48663921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2559649E-04 (-0.1349042E-06) number of electron 75.9999690 magnetization augmentation part 11.2009865 magnetization Broyden mixing: rms(total) = 0.97015E-04 rms(broyden)= 0.96987E-04 rms(prec ) = 0.13035E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9910 7.1627 3.8127 2.7165 2.3960 1.9713 1.5761 1.1255 1.1255 0.9361 0.9361 1.1627 0.9168 1.0180 1.0180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.71077225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98999016 PAW double counting = 9278.36490188 -9290.55710466 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.23443325 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48279934 eV energy without entropy = -63.49439574 energy(sigma->0) = -63.48666481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.1142445E-04 (-0.5585383E-07) number of electron 75.9999690 magnetization augmentation part 11.2009847 magnetization Broyden mixing: rms(total) = 0.40535E-04 rms(broyden)= 0.40509E-04 rms(prec ) = 0.59199E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0596 7.7420 4.4217 2.8476 2.5086 2.2283 1.7928 1.2999 1.1113 1.1113 0.9237 0.9901 0.9366 0.9366 1.0215 1.0215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.71451714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99003878 PAW double counting = 9278.49945232 -9290.69162888 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.23077463 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48281077 eV energy without entropy = -63.49440717 energy(sigma->0) = -63.48667623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.4541632E-05 (-0.2235983E-07) number of electron 75.9999690 magnetization augmentation part 11.2009847 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1892.92051859 -Hartree energ DENC = -7511.71628740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.99010129 PAW double counting = 9278.57187060 -9290.76408353 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.22903505 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48281531 eV energy without entropy = -63.49441171 energy(sigma->0) = -63.48668077 -------------------------------------------------------------------------------------------------------- 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 -96.0391 2 -95.7787 3 -76.7890 4 -86.0689 5 -86.0695 6 -86.0601 7 -85.7027 8 -85.6517 9 -86.3119 10 -85.6276 11 -86.3493 12 -85.6958 E-fermi : -6.2589 XC(G=0): -2.1678 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- -.274E+01 0.763E+01 -.520E+01 0.114E-12 0.000E+00 0.135E-12 0.276E+01 -.763E+01 0.519E+01 0.317E-03 0.109E-03 -.420E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.23826 7.69815 5.27191 -0.015190 -0.002819 -0.001842 3.29704 3.04540 5.45008 -0.271200 0.010614 -0.073817 4.33045 6.25086 5.17225 0.043239 0.023182 -0.050778 3.19746 8.51685 3.92258 0.057786 0.086948 -0.021008 3.84564 8.53958 6.46189 -0.054703 0.079587 -0.007697 1.78492 7.18904 5.61703 0.015905 -0.027320 0.041121 2.53316 4.24530 6.15002 0.017060 -0.084877 0.024154 2.97897 1.72446 6.25556 -0.022028 -0.216695 0.139507 5.56531 6.83033 4.74368 -0.005012 -0.010983 -0.020989 2.76178 2.85485 3.97329 0.038200 0.038364 -0.009994 3.85665 5.55454 3.99780 0.018510 0.102179 -0.025219 4.85441 3.27815 5.45663 0.177431 0.001821 0.006562 ----------------------------------------------------------------------------------- total drift: 0.012647 0.002331 -0.010300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4828153068 eV energy without entropy= -63.4944117077 energy(sigma->0) = -63.48668077 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.947 0.494 2.079 2 0.614 0.962 0.563 2.139 3 1.062 1.837 0.038 2.937 4 1.476 3.746 0.006 5.229 5 1.476 3.747 0.006 5.229 6 1.476 3.747 0.006 5.229 7 1.474 3.752 0.006 5.232 8 1.474 3.755 0.006 5.234 9 1.494 3.642 0.011 5.147 10 1.474 3.751 0.006 5.232 11 1.494 3.644 0.010 5.148 12 1.475 3.753 0.006 5.234 -------------------------------------------------- tot 15.63 37.28 1.16 54.07 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): 178.492 User time (sec): 177.644 System time (sec): 0.848 Elapsed time (sec): 178.614 Maximum memory used (kb): 907220. Average memory used (kb): N/A Minor page faults: 167689 Major page faults: 0 Voluntary context switches: 2344