./iterations/neb0_image02_iter94_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status: finishedvasp.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 04:19:13 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 0.303 0.746 0.539- 5 1.58 6 1.59 4 1.59 3 1.74 2 0.294 0.427 0.538- 8 1.58 7 1.58 10 1.59 3 1.73 3 0.367 0.585 0.529- 9 1.44 2 1.73 1 1.74 4 0.319 0.825 0.403- 1 1.59 5 0.382 0.826 0.651- 1 1.58 6 0.149 0.737 0.575- 1 1.59 7 0.158 0.464 0.610- 2 1.58 8 0.371 0.321 0.626- 2 1.58 9 0.509 0.596 0.507- 3 1.44 10 0.255 0.362 0.398- 2 1.59 11 0.500 0.354 0.397- 12 1.43 12 0.617 0.329 0.475- 11 1.43 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) 0.303393570 0.745925640 0.539259220 0.294051950 0.427374950 0.537683390 0.366676880 0.584665710 0.528687290 0.319111560 0.825282130 0.402608540 0.382009340 0.826237640 0.650952510 0.149242010 0.736985330 0.575211260 0.158109960 0.463806580 0.610209500 0.370866590 0.320921300 0.625655190 0.508620760 0.596208050 0.507482450 0.254954510 0.362213590 0.397757790 0.500180420 0.353650380 0.396885230 0.617186170 0.329480500 0.474878360 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) 0.30339357 0.74592564 0.53925922 0.29405195 0.42737495 0.53768339 0.36667688 0.58466571 0.52868729 0.31911156 0.82528213 0.40260854 0.38200934 0.82623764 0.65095251 0.14924201 0.73698533 0.57521126 0.15810996 0.46380658 0.61020950 0.37086659 0.32092130 0.62565519 0.50862076 0.59620805 0.50748245 0.25495451 0.36221359 0.39775779 0.50018042 0.35365038 0.39688523 0.61718617 0.32948050 0.47487836 position of ions in cartesian coordinates (Angst): 3.03393570 7.45925640 5.39259220 2.94051950 4.27374950 5.37683390 3.66676880 5.84665710 5.28687290 3.19111560 8.25282130 4.02608540 3.82009340 8.26237640 6.50952510 1.49242010 7.36985330 5.75211260 1.58109960 4.63806580 6.10209500 3.70866590 3.20921300 6.25655190 5.08620760 5.96208050 5.07482450 2.54954510 3.62213590 3.97757790 5.00180420 3.53650380 3.96885230 6.17186170 3.29480500 4.74878360 -------------------------------------------------------------------------------------------------------- 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 2280 Maximum index for augmentation-charges 4062 (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) : 0.8044989E+03 (-0.2579450E+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 = 1776.95044386 -Hartree energ DENC = -7278.84745285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55264330 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00009880 eigenvalues EBANDS = -441.97071869 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.49888307 eV energy without entropy = 804.49878427 energy(sigma->0) = 804.49885014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6981672E+03 (-0.6808691E+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 = 1776.95044386 -Hartree energ DENC = -7278.84745285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55264330 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00693458 eigenvalues EBANDS = -1140.14479173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.33164582 eV energy without entropy = 106.32471124 energy(sigma->0) = 106.32933429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1662536E+03 (-0.1658172E+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 = 1776.95044386 -Hartree energ DENC = -7278.84745285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55264330 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.39286193 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92190949 eV energy without entropy = -59.92335897 energy(sigma->0) = -59.92239265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4961748E+01 (-0.4948823E+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 = 1776.95044386 -Hartree energ DENC = -7278.84745285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55264330 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01281378 eigenvalues EBANDS = -1311.36597440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88365766 eV energy without entropy = -64.89647144 energy(sigma->0) = -64.88792892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5588290E-01 (-0.5579898E-01) number of electron 75.9999863 magnetization augmentation part 11.8828851 magnetization Broyden mixing: rms(total) = 0.20567E+01 rms(broyden)= 0.20472E+01 rms(prec ) = 0.23448E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7278.84745285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55264330 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01282369 eigenvalues EBANDS = -1311.42186721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.93954056 eV energy without entropy = -64.95236425 energy(sigma->0) = -64.94381512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5143442E+01 (-0.1774979E+01) number of electron 75.9999870 magnetization augmentation part 11.2020426 magnetization Broyden mixing: rms(total) = 0.10835E+01 rms(broyden)= 0.10827E+01 rms(prec ) = 0.11446E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 1.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7365.25773259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39659950 PAW double counting = 6513.21910595 -6527.32303779 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1223.52557761 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.79609848 eV energy without entropy = -59.80769489 energy(sigma->0) = -59.79996395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2640937E+00 (-0.1202621E+00) number of electron 75.9999870 magnetization augmentation part 11.1536233 magnetization Broyden mixing: rms(total) = 0.42018E+00 rms(broyden)= 0.42012E+00 rms(prec ) = 0.45427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 1.0977 1.7433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7379.94107437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46445760 PAW double counting = 8001.99625311 -8015.07179275 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1210.67439238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53200483 eV energy without entropy = -59.54360114 energy(sigma->0) = -59.53587027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1796731E-01 (-0.1676433E-01) number of electron 75.9999870 magnetization augmentation part 11.1585335 magnetization Broyden mixing: rms(total) = 0.12806E+00 rms(broyden)= 0.12803E+00 rms(prec ) = 0.14429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5184 2.3168 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7386.35598238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91221348 PAW double counting = 8804.37010499 -8816.81207306 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1205.32284450 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51403752 eV energy without entropy = -59.52563383 energy(sigma->0) = -59.51790295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.6592672E-02 (-0.2267057E-02) number of electron 75.9999871 magnetization augmentation part 11.1567719 magnetization Broyden mixing: rms(total) = 0.34800E-01 rms(broyden)= 0.34719E-01 rms(prec ) = 0.41629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 2.3874 1.4506 1.0067 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7390.77769725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18968465 PAW double counting = 9093.86104806 -9106.06138313 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1201.42682651 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52063019 eV energy without entropy = -59.53222652 energy(sigma->0) = -59.52449563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2019953E-02 (-0.5502111E-03) number of electron 75.9999871 magnetization augmentation part 11.1548556 magnetization Broyden mixing: rms(total) = 0.17697E-01 rms(broyden)= 0.17692E-01 rms(prec ) = 0.22975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 2.4064 1.7740 1.0221 1.0221 0.9702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7391.94014426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23877280 PAW double counting = 9086.04648962 -9098.22069462 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1200.34161769 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52265014 eV energy without entropy = -59.53424650 energy(sigma->0) = -59.52651560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1586363E-02 (-0.1278521E-03) number of electron 75.9999871 magnetization augmentation part 11.1559123 magnetization Broyden mixing: rms(total) = 0.65477E-02 rms(broyden)= 0.65365E-02 rms(prec ) = 0.11522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 2.4064 2.1123 1.1460 0.9823 1.0135 1.0135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7392.52878558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24915967 PAW double counting = 9065.90897206 -9078.07172782 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.77639889 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52423650 eV energy without entropy = -59.53583290 energy(sigma->0) = -59.52810197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1291248E-02 (-0.2311534E-04) number of electron 75.9999871 magnetization augmentation part 11.1554752 magnetization Broyden mixing: rms(total) = 0.28720E-02 rms(broyden)= 0.28696E-02 rms(prec ) = 0.70483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 2.7504 2.4839 1.4693 1.0958 0.9464 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7393.09528343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26432353 PAW double counting = 9056.96466062 -9069.12805785 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1199.22571471 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52552775 eV energy without entropy = -59.53712420 energy(sigma->0) = -59.52939323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1366305E-02 (-0.1727483E-04) number of electron 75.9999871 magnetization augmentation part 11.1552565 magnetization Broyden mixing: rms(total) = 0.22288E-02 rms(broyden)= 0.22280E-02 rms(prec ) = 0.43735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4998 2.8513 2.4229 1.7475 0.9993 0.9993 1.1405 0.9404 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7393.64643020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27406152 PAW double counting = 9049.55380198 -9061.71715464 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1198.68571686 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52689406 eV energy without entropy = -59.53849056 energy(sigma->0) = -59.53075956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7281415E-03 (-0.8208945E-05) number of electron 75.9999871 magnetization augmentation part 11.1552573 magnetization Broyden mixing: rms(total) = 0.13675E-02 rms(broyden)= 0.13667E-02 rms(prec ) = 0.28884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.9936 2.3638 2.1898 1.2211 0.9756 0.9756 1.0592 1.0592 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7393.88390529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27600679 PAW double counting = 9052.93866547 -9065.10074209 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1198.45219127 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52762220 eV energy without entropy = -59.53921874 energy(sigma->0) = -59.53148771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5640806E-03 (-0.5273954E-05) number of electron 75.9999871 magnetization augmentation part 11.1552461 magnetization Broyden mixing: rms(total) = 0.71766E-03 rms(broyden)= 0.71578E-03 rms(prec ) = 0.14631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6742 4.2181 2.6467 2.3558 1.6257 0.9728 0.9728 1.0402 1.0402 1.0254 0.8447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7394.13851952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27763664 PAW double counting = 9055.96455275 -9068.12599027 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1198.20041011 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52818628 eV energy without entropy = -59.53978286 energy(sigma->0) = -59.53205181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1620573E-03 (-0.1588255E-05) number of electron 75.9999871 magnetization augmentation part 11.1552704 magnetization Broyden mixing: rms(total) = 0.49118E-03 rms(broyden)= 0.49100E-03 rms(prec ) = 0.92396E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7371 5.0060 2.7588 2.3901 1.8578 0.9698 0.9698 1.1254 1.1254 1.1031 0.8586 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7394.24446682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27774830 PAW double counting = 9055.80178295 -9067.96329261 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1198.09466440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52834834 eV energy without entropy = -59.53994494 energy(sigma->0) = -59.53221387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1330170E-03 (-0.9958912E-06) number of electron 75.9999871 magnetization augmentation part 11.1552546 magnetization Broyden mixing: rms(total) = 0.25557E-03 rms(broyden)= 0.25525E-03 rms(prec ) = 0.51795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8106 5.8146 2.7837 2.2782 2.2782 1.4505 0.9653 0.9653 1.2365 1.0528 1.0528 0.8648 0.9848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7394.28433201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27771638 PAW double counting = 9055.56700032 -9067.72889242 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1198.05451788 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52848135 eV energy without entropy = -59.54007796 energy(sigma->0) = -59.53234689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.7709497E-04 (-0.4531907E-06) number of electron 75.9999871 magnetization augmentation part 11.1552534 magnetization Broyden mixing: rms(total) = 0.14166E-03 rms(broyden)= 0.14158E-03 rms(prec ) = 0.27744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 6.7950 3.2514 2.7484 2.4575 1.7473 0.9683 0.9683 1.2199 1.2199 1.0590 1.0590 0.8667 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7394.29965801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27767360 PAW double counting = 9055.10689302 -9067.26896919 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1198.03904212 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52855845 eV energy without entropy = -59.54015505 energy(sigma->0) = -59.53242398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.4007039E-04 (-0.2830870E-06) number of electron 75.9999871 magnetization augmentation part 11.1552573 magnetization Broyden mixing: rms(total) = 0.10752E-03 rms(broyden)= 0.10745E-03 rms(prec ) = 0.14898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9317 7.0593 3.6022 2.6026 2.3300 1.9073 1.3006 1.3006 0.9709 0.9709 1.0896 1.0896 1.0461 0.8867 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7394.30600510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27760936 PAW double counting = 9055.05056822 -9067.21258239 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1198.03273287 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52859852 eV energy without entropy = -59.54019512 energy(sigma->0) = -59.53246405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1013974E-04 (-0.7045341E-07) number of electron 75.9999871 magnetization augmentation part 11.1552513 magnetization Broyden mixing: rms(total) = 0.47799E-04 rms(broyden)= 0.47749E-04 rms(prec ) = 0.83131E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0383 7.6496 4.2235 2.8725 2.4791 2.1357 1.6895 1.3454 1.3454 0.9682 0.9682 1.0978 1.0978 0.9408 0.8806 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7394.30741042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27761583 PAW double counting = 9055.29281346 -9067.45479115 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1198.03138064 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52860866 eV energy without entropy = -59.54020526 energy(sigma->0) = -59.53247419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.9201666E-05 (-0.7156977E-07) number of electron 75.9999871 magnetization augmentation part 11.1552513 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.95044386 -Hartree energ DENC = -7394.30850378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27759478 PAW double counting = 9055.26879203 -9067.43073040 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1198.03031474 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52861786 eV energy without entropy = -59.54021446 energy(sigma->0) = -59.53248340 -------------------------------------------------------------------------------------------------------- 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 -95.6590 2 -95.7321 3 -75.1316 4 -85.6154 5 -85.6201 6 -85.7417 7 -85.6294 8 -85.7666 9 -86.1620 10 -85.7412 11 -87.7381 12 -87.4369 E-fermi : -6.3886 XC(G=0): -2.1883 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- -.174E+02 0.396E+01 0.914E+01 0.114E-12 0.568E-13 -.568E-13 0.174E+02 -.394E+01 -.915E+01 0.566E-03 0.800E-04 0.396E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.03394 7.45926 5.39259 0.039816 -0.042534 0.007321 2.94052 4.27375 5.37683 -0.094836 0.241949 0.032044 3.66677 5.84666 5.28687 -0.120984 0.071767 0.083624 3.19112 8.25282 4.02609 0.060907 -0.052852 0.048936 3.82009 8.26238 6.50953 -0.017674 0.059317 -0.011041 1.49242 7.36985 5.75211 0.100235 0.027898 -0.022528 1.58110 4.63807 6.10210 -0.316214 -0.104086 0.065541 3.70867 3.20921 6.25655 0.106658 0.037761 0.077594 5.08621 5.96208 5.07482 -0.134774 -0.085292 -0.044043 2.54955 3.62214 3.97758 0.008779 0.024079 -0.005159 5.00180 3.53650 3.96885 0.218333 -0.157209 -0.204425 6.17186 3.29481 4.74878 0.149753 -0.020799 -0.027865 ----------------------------------------------------------------------------------- total drift: -0.000957 0.021771 -0.001940 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5286178610 eV energy without entropy= -59.5402144646 energy(sigma->0) = -59.53248340 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.952 0.505 2.082 2 0.624 0.951 0.507 2.081 3 0.973 2.095 0.020 3.089 4 1.475 3.748 0.006 5.229 5 1.475 3.749 0.006 5.230 6 1.475 3.748 0.006 5.229 7 1.475 3.753 0.006 5.234 8 1.475 3.751 0.006 5.232 9 1.492 3.640 0.010 5.141 10 1.475 3.747 0.006 5.228 11 1.510 3.544 0.011 5.065 12 1.511 3.533 0.010 5.054 -------------------------------------------------- tot 15.59 37.21 1.10 53.90 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): 176.717 User time (sec): 175.745 System time (sec): 0.972 Elapsed time (sec): 177.261 Maximum memory used (kb): 912576. Average memory used (kb): N/A Minor page faults: 166494 Major page faults: 0 Voluntary context switches: 5102