./iterations/neb0_image08_iter39_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 01:05:57 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 0.315 0.760 0.526- 5 1.58 4 1.58 6 1.58 3 1.84 2 0.338 0.324 0.536- 8 1.57 10 1.57 12 1.59 7 1.59 3 0.423 0.612 0.522- 9 1.42 11 1.44 1 1.84 4 0.316 0.846 0.393- 1 1.58 5 0.389 0.835 0.644- 1 1.58 6 0.166 0.726 0.567- 1 1.58 7 0.252 0.443 0.599- 2 1.59 8 0.318 0.205 0.636- 2 1.57 9 0.547 0.669 0.484- 3 1.42 10 0.272 0.293 0.397- 2 1.57 11 0.394 0.527 0.409- 3 1.44 12 0.496 0.334 0.534- 2 1.59 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) 0.314689040 0.760413540 0.526353140 0.337536590 0.324083250 0.536196840 0.422600030 0.611569090 0.521984980 0.315926620 0.845686950 0.393046370 0.388727580 0.835248530 0.643627440 0.165658160 0.725523660 0.567216580 0.252373830 0.442642630 0.598740100 0.318106600 0.205067860 0.636202270 0.546959440 0.668971210 0.484340640 0.271734630 0.293043740 0.396608390 0.394112400 0.526871430 0.408878670 0.495978800 0.333629900 0.534075330 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) 0.31468904 0.76041354 0.52635314 0.33753659 0.32408325 0.53619684 0.42260003 0.61156909 0.52198498 0.31592662 0.84568695 0.39304637 0.38872758 0.83524853 0.64362744 0.16565816 0.72552366 0.56721658 0.25237383 0.44264263 0.59874010 0.31810660 0.20506786 0.63620227 0.54695944 0.66897121 0.48434064 0.27173463 0.29304374 0.39660839 0.39411240 0.52687143 0.40887867 0.49597880 0.33362990 0.53407533 position of ions in cartesian coordinates (Angst): 3.14689040 7.60413540 5.26353140 3.37536590 3.24083250 5.36196840 4.22600030 6.11569090 5.21984980 3.15926620 8.45686950 3.93046370 3.88727580 8.35248530 6.43627440 1.65658160 7.25523660 5.67216580 2.52373830 4.42642630 5.98740100 3.18106600 2.05067860 6.36202270 5.46959440 6.68971210 4.84340640 2.71734630 2.93043740 3.96608390 3.94112400 5.26871430 4.08878670 4.95978800 3.33629900 5.34075330 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2268 Maximum index for augmentation-charges 4064 (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) : 0.8011119E+03 (-0.2597951E+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 = 2057.85949970 -Hartree energ DENC = -7548.27400368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.96083418 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01247944 eigenvalues EBANDS = -457.26080290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.11187541 eV energy without entropy = 801.09939596 energy(sigma->0) = 801.10771559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6993734E+03 (-0.6820285E+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 = 2057.85949970 -Hartree energ DENC = -7548.27400368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.96083418 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00830197 eigenvalues EBANDS = -1156.63001897 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.73848185 eV energy without entropy = 101.73017989 energy(sigma->0) = 101.73571453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.1647940E+03 (-0.1644456E+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 = 2057.85949970 -Hartree energ DENC = -7548.27400368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.96083418 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00443047 eigenvalues EBANDS = -1321.42010886 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.05547954 eV energy without entropy = -63.05991000 energy(sigma->0) = -63.05695636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4743234E+01 (-0.4730325E+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 = 2057.85949970 -Hartree energ DENC = -7548.27400368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.96083418 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163774 eigenvalues EBANDS = -1326.17055013 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.79871353 eV energy without entropy = -67.81035127 energy(sigma->0) = -67.80259278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.6110714E-01 (-0.6088586E-01) number of electron 75.9999560 magnetization augmentation part 12.0750779 magnetization Broyden mixing: rms(total) = 0.19935E+01 rms(broyden)= 0.19891E+01 rms(prec ) = 0.22819E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7548.27400368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.96083418 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1326.23161592 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.85982067 eV energy without entropy = -67.87141706 energy(sigma->0) = -67.86368613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.4688493E+01 (-0.1886640E+01) number of electron 75.9999589 magnetization augmentation part 11.2478280 magnetization Broyden mixing: rms(total) = 0.10908E+01 rms(broyden)= 0.10901E+01 rms(prec ) = 0.11420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7647.17762320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56383320 PAW double counting = 6587.59331979 -6602.36230802 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1226.39214929 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17132769 eV energy without entropy = -63.18292404 energy(sigma->0) = -63.17519314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.1532496E+00 (-0.1028252E+00) number of electron 75.9999590 magnetization augmentation part 11.2127646 magnetization Broyden mixing: rms(total) = 0.39904E+00 rms(broyden)= 0.39900E+00 rms(prec ) = 0.43251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 1.0729 1.6071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7659.60818675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45918832 PAW double counting = 8108.79100647 -8122.21829593 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1216.04539009 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01807814 eV energy without entropy = -63.02967449 energy(sigma->0) = -63.02194359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.6354384E-02 (-0.9784277E-02) number of electron 75.9999589 magnetization augmentation part 11.2188985 magnetization Broyden mixing: rms(total) = 0.13796E+00 rms(broyden)= 0.13795E+00 rms(prec ) = 0.15493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 2.3798 1.0887 1.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7665.59855982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87471328 PAW double counting = 8901.78933620 -8914.42684180 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1211.25397145 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01172375 eV energy without entropy = -63.02332010 energy(sigma->0) = -63.01558920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7851842E-02 (-0.2167337E-02) number of electron 75.9999590 magnetization augmentation part 11.2124596 magnetization Broyden mixing: rms(total) = 0.33870E-01 rms(broyden)= 0.33857E-01 rms(prec ) = 0.41931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 2.4075 1.5257 0.9978 0.9978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7671.03322898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22875314 PAW double counting = 9325.25147325 -9337.51172731 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1206.55844553 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01957559 eV energy without entropy = -63.03117194 energy(sigma->0) = -63.02344104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1026001E-02 (-0.5888179E-03) number of electron 75.9999590 magnetization augmentation part 11.2114226 magnetization Broyden mixing: rms(total) = 0.17437E-01 rms(broyden)= 0.17423E-01 rms(prec ) = 0.23540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 2.4657 1.7930 0.9542 0.9542 0.9576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7672.10840512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.26611100 PAW double counting = 9291.47209480 -9303.71152925 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1205.54247287 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02060159 eV energy without entropy = -63.03219795 energy(sigma->0) = -63.02446705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.7992661E-03 (-0.7812506E-04) number of electron 75.9999590 magnetization augmentation part 11.2121466 magnetization Broyden mixing: rms(total) = 0.78153E-02 rms(broyden)= 0.78124E-02 rms(prec ) = 0.13915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 2.5290 2.0737 1.0858 1.0858 0.9484 0.9698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7672.51523102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27551057 PAW double counting = 9273.95562098 -9286.18522016 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1205.15568107 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02140086 eV energy without entropy = -63.03299721 energy(sigma->0) = -63.02526631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1106717E-02 (-0.3485067E-04) number of electron 75.9999590 magnetization augmentation part 11.2123788 magnetization Broyden mixing: rms(total) = 0.31653E-02 rms(broyden)= 0.31622E-02 rms(prec ) = 0.83723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.6801 2.3865 1.4646 1.0049 1.0049 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7672.96011729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28256315 PAW double counting = 9253.78227573 -9266.01346238 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.71736662 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02250758 eV energy without entropy = -63.03410393 energy(sigma->0) = -63.02637303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) :-0.1028090E-02 (-0.2185825E-04) number of electron 75.9999590 magnetization augmentation part 11.2122847 magnetization Broyden mixing: rms(total) = 0.35064E-02 rms(broyden)= 0.35053E-02 rms(prec ) = 0.59310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5635 2.9800 2.4222 1.9592 1.1352 1.1352 1.0165 0.9297 0.9297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.32011066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28717710 PAW double counting = 9245.75748254 -9257.99163427 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.36005022 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02353567 eV energy without entropy = -63.03513202 energy(sigma->0) = -63.02740112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) :-0.1026960E-02 (-0.2515987E-04) number of electron 75.9999590 magnetization augmentation part 11.2115209 magnetization Broyden mixing: rms(total) = 0.16602E-02 rms(broyden)= 0.16583E-02 rms(prec ) = 0.30829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6552 3.5976 2.4977 2.3538 1.4553 0.9248 1.0414 1.0414 0.9924 0.9924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.63227071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29175786 PAW double counting = 9252.34307681 -9264.57850746 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.05221897 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02456263 eV energy without entropy = -63.03615898 energy(sigma->0) = -63.02842808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.4648592E-03 (-0.6173188E-05) number of electron 75.9999590 magnetization augmentation part 11.2120471 magnetization Broyden mixing: rms(total) = 0.81616E-03 rms(broyden)= 0.81468E-03 rms(prec ) = 0.16574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6819 4.3797 2.6018 2.2287 1.3463 1.3463 1.0495 1.0495 0.9250 0.9250 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.69488573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28809462 PAW double counting = 9254.97589970 -9267.20778815 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.98994776 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02502749 eV energy without entropy = -63.03662384 energy(sigma->0) = -63.02889294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2276183E-03 (-0.1639799E-05) number of electron 75.9999590 magnetization augmentation part 11.2119456 magnetization Broyden mixing: rms(total) = 0.53194E-03 rms(broyden)= 0.53146E-03 rms(prec ) = 0.10741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 5.1602 2.6407 2.1753 1.8657 1.1846 1.1846 1.1757 1.1757 0.9282 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.76095240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28875905 PAW double counting = 9255.03694023 -9267.27008954 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.92351228 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02525511 eV energy without entropy = -63.03685146 energy(sigma->0) = -63.02912056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.1534290E-03 (-0.8007106E-06) number of electron 75.9999590 magnetization augmentation part 11.2119639 magnetization Broyden mixing: rms(total) = 0.28649E-03 rms(broyden)= 0.28638E-03 rms(prec ) = 0.62662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9158 6.4205 2.9962 2.4997 2.1777 1.6008 1.1381 1.1381 0.9417 0.9417 0.9055 1.1145 1.1145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.77385474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28835935 PAW double counting = 9255.50128857 -9267.73429474 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.91050681 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02540853 eV energy without entropy = -63.03700489 energy(sigma->0) = -63.02927398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1217227E-03 (-0.9724657E-06) number of electron 75.9999590 magnetization augmentation part 11.2119387 magnetization Broyden mixing: rms(total) = 0.21418E-03 rms(broyden)= 0.21402E-03 rms(prec ) = 0.32517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9445 6.8866 3.2589 2.4998 2.3362 1.7352 1.3129 1.3129 0.9515 0.9515 1.0194 1.0194 1.0508 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.78711987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28842959 PAW double counting = 9255.66311067 -9267.89627517 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.89727532 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02553026 eV energy without entropy = -63.03712661 energy(sigma->0) = -63.02939571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3078425E-04 (-0.2107211E-06) number of electron 75.9999590 magnetization augmentation part 11.2119416 magnetization Broyden mixing: rms(total) = 0.10204E-03 rms(broyden)= 0.10192E-03 rms(prec ) = 0.16645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9893 7.4177 3.6938 2.6007 2.2651 2.0480 1.5715 1.1820 1.1820 0.9433 0.9433 0.9356 0.9895 1.0389 1.0389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.78680324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28835653 PAW double counting = 9255.28251140 -9267.51572255 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.89750302 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02556104 eV energy without entropy = -63.03715739 energy(sigma->0) = -63.02942649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1694305E-04 (-0.1137113E-06) number of electron 75.9999590 magnetization augmentation part 11.2119405 magnetization Broyden mixing: rms(total) = 0.85579E-04 rms(broyden)= 0.85529E-04 rms(prec ) = 0.11637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9519 7.5361 3.8691 2.6009 2.2255 2.1493 1.4530 1.1354 1.1354 0.9517 0.9517 1.0632 1.0632 0.9182 1.1678 1.0583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.78683575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28834634 PAW double counting = 9255.23560118 -9267.46872608 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.89756351 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02557798 eV energy without entropy = -63.03717434 energy(sigma->0) = -63.02944343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.5776880E-05 (-0.3785287E-07) number of electron 75.9999590 magnetization augmentation part 11.2119405 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.85949970 -Hartree energ DENC = -7673.78757040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28840003 PAW double counting = 9255.23363465 -9267.46680316 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.89684472 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.02558376 eV energy without entropy = -63.03718011 energy(sigma->0) = -63.02944921 -------------------------------------------------------------------------------------------------------- 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 -96.2235 2 -95.6486 3 -77.0146 4 -86.2011 5 -86.0826 6 -86.2013 7 -85.5761 8 -85.3328 9 -86.4720 10 -85.6288 11 -86.7330 12 -85.4312 E-fermi : -6.3844 XC(G=0): -2.1451 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- 0.284E+01 0.633E+01 0.915E+01 0.114E-12 0.568E-13 -.199E-12 -.282E+01 -.632E+01 -.914E+01 0.121E-02 0.116E-03 0.134E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.14689 7.60414 5.26353 0.067087 -0.138275 -0.016957 3.37537 3.24083 5.36197 0.184856 0.119422 0.256260 4.22600 6.11569 5.21985 0.197517 0.273310 -0.045344 3.15927 8.45687 3.93046 -0.005465 -0.100387 0.044295 3.88728 8.35249 6.43627 -0.112813 0.266051 0.143214 1.65658 7.25524 5.67217 0.317816 -0.070001 -0.155537 2.52374 4.42643 5.98740 -0.059743 -0.001559 0.328714 3.18107 2.05068 6.36202 -0.464579 -0.911065 0.427376 5.46959 6.68971 4.84341 0.150153 0.139798 -0.023710 2.71735 2.93044 3.96608 0.073286 -0.337742 -0.371144 3.94112 5.26871 4.08879 -0.282067 0.546945 -0.419872 4.95979 3.33630 5.34075 -0.066048 0.213502 -0.167295 ----------------------------------------------------------------------------------- total drift: 0.012416 0.005123 0.012469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.0255837611 eV energy without entropy= -63.0371801131 energy(sigma->0) = -63.02944921 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.935 0.484 2.054 2 0.614 0.963 0.567 2.143 3 1.062 1.837 0.039 2.937 4 1.476 3.743 0.006 5.226 5 1.476 3.748 0.006 5.231 6 1.477 3.741 0.006 5.224 7 1.474 3.759 0.006 5.239 8 1.473 3.765 0.006 5.244 9 1.494 3.645 0.011 5.151 10 1.474 3.756 0.006 5.236 11 1.494 3.652 0.010 5.156 12 1.475 3.751 0.006 5.232 -------------------------------------------------- tot 15.62 37.30 1.15 54.07 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 181.050 User time (sec): 180.250 System time (sec): 0.800 Elapsed time (sec): 181.208 Maximum memory used (kb): 906116. Average memory used (kb): N/A Minor page faults: 165945 Major page faults: 0 Voluntary context switches: 2761