./iterations/neb0_image09_iter7_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 2024.09.19 23:14:25 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.324 0.777 0.527- 4 1.57 6 1.58 5 1.59 3 1.85 2 0.332 0.305 0.545- 12 1.58 10 1.59 8 1.61 7 1.64 3 0.432 0.628 0.511- 9 1.41 11 1.44 1 1.85 4 0.320 0.862 0.395- 1 1.57 5 0.385 0.862 0.647- 1 1.59 6 0.180 0.725 0.566- 1 1.58 7 0.237 0.415 0.620- 2 1.64 8 0.293 0.170 0.623- 2 1.61 9 0.551 0.686 0.466- 3 1.41 10 0.278 0.291 0.396- 2 1.59 11 0.403 0.539 0.402- 3 1.44 12 0.490 0.312 0.548- 2 1.58 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) 0.323613420 0.777305180 0.527436320 0.332159350 0.305045150 0.545223760 0.431510500 0.628010590 0.511293530 0.320257370 0.862232720 0.395182320 0.384694420 0.862192010 0.646735140 0.179922280 0.724836050 0.566054860 0.236881820 0.415180240 0.620379430 0.292907780 0.169542070 0.623432030 0.551349410 0.686214630 0.465722310 0.277659980 0.290893460 0.396319510 0.403222690 0.539237760 0.401924350 0.490224700 0.312061940 0.547567170 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) 0.32361342 0.77730518 0.52743632 0.33215935 0.30504515 0.54522376 0.43151050 0.62801059 0.51129353 0.32025737 0.86223272 0.39518232 0.38469442 0.86219201 0.64673514 0.17992228 0.72483605 0.56605486 0.23688182 0.41518024 0.62037943 0.29290778 0.16954207 0.62343203 0.55134941 0.68621463 0.46572231 0.27765998 0.29089346 0.39631951 0.40322269 0.53923776 0.40192435 0.49022470 0.31206194 0.54756717 position of ions in cartesian coordinates (Angst): 3.23613420 7.77305180 5.27436320 3.32159350 3.05045150 5.45223760 4.31510500 6.28010590 5.11293530 3.20257370 8.62232720 3.95182320 3.84694420 8.62192010 6.46735140 1.79922280 7.24836050 5.66054860 2.36881820 4.15180240 6.20379430 2.92907780 1.69542070 6.23432030 5.51349410 6.86214630 4.65722310 2.77659980 2.90893460 3.96319510 4.03222690 5.39237760 4.01924350 4.90224700 3.12061940 5.47567170 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2288 Maximum index for augmentation-charges 4073 (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) : 0.7952688E+03 (-0.2593967E+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 = 1789.07607907 -Hartree energ DENC = -7286.81757771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43417935 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01568310 eigenvalues EBANDS = -455.22202900 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.26883727 eV energy without entropy = 795.28452037 energy(sigma->0) = 795.27406497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6947454E+03 (-0.6788353E+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 = 1789.07607907 -Hartree energ DENC = -7286.81757771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43417935 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00665209 eigenvalues EBANDS = -1149.98974740 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.52345406 eV energy without entropy = 100.51680197 energy(sigma->0) = 100.52123670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1638096E+03 (-0.1634072E+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 = 1789.07607907 -Hartree energ DENC = -7286.81757771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43417935 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01248428 eigenvalues EBANDS = -1313.80519575 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28616211 eV energy without entropy = -63.29864639 energy(sigma->0) = -63.29032353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4639861E+01 (-0.4621821E+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 = 1789.07607907 -Hartree energ DENC = -7286.81757771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43417935 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159770 eigenvalues EBANDS = -1318.44417015 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.92602309 eV energy without entropy = -67.93762079 energy(sigma->0) = -67.92988899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.5330321E-01 (-0.5318361E-01) number of electron 75.9999883 magnetization augmentation part 12.0663625 magnetization Broyden mixing: rms(total) = 0.19379E+01 rms(broyden)= 0.19335E+01 rms(prec ) = 0.22350E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7286.81757771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.43417935 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1318.49747215 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.97932630 eV energy without entropy = -67.99092279 energy(sigma->0) = -67.98319179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.4667823E+01 (-0.1882560E+01) number of electron 75.9999888 magnetization augmentation part 11.2236655 magnetization Broyden mixing: rms(total) = 0.10647E+01 rms(broyden)= 0.10640E+01 rms(prec ) = 0.11167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 1.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7385.54550929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03344661 PAW double counting = 6511.57743811 -6526.28217395 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1218.91488403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31150323 eV energy without entropy = -63.32309969 energy(sigma->0) = -63.31536872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.1616929E+00 (-0.9071308E-01) number of electron 75.9999888 magnetization augmentation part 11.1996965 magnetization Broyden mixing: rms(total) = 0.39549E+00 rms(broyden)= 0.39546E+00 rms(prec ) = 0.43004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 1.0548 1.5978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7395.61944377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80745054 PAW double counting = 7887.24841934 -7900.56568653 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1210.84072922 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14981033 eV energy without entropy = -63.16140678 energy(sigma->0) = -63.15367581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.3487866E-02 (-0.9010038E-02) number of electron 75.9999888 magnetization augmentation part 11.1996649 magnetization Broyden mixing: rms(total) = 0.13648E+00 rms(broyden)= 0.13647E+00 rms(prec ) = 0.15315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 2.3830 1.0732 1.0941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7401.51434303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23967910 PAW double counting = 8620.55363358 -8633.06709200 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1206.17837942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.14632246 eV energy without entropy = -63.15791891 energy(sigma->0) = -63.15018794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1072852E-01 (-0.1991997E-02) number of electron 75.9999888 magnetization augmentation part 11.1941354 magnetization Broyden mixing: rms(total) = 0.32660E-01 rms(broyden)= 0.32650E-01 rms(prec ) = 0.39338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.4259 1.5051 0.9812 0.9812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7406.37133219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57245436 PAW double counting = 9000.14364848 -9012.24596624 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1202.07603470 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15705098 eV energy without entropy = -63.16864743 energy(sigma->0) = -63.16091646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1243938E-02 (-0.4060901E-03) number of electron 75.9999888 magnetization augmentation part 11.1935672 magnetization Broyden mixing: rms(total) = 0.17763E-01 rms(broyden)= 0.17753E-01 rms(prec ) = 0.22433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4216 2.4647 1.8241 0.9409 0.9409 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7407.23825325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60285455 PAW double counting = 8969.20903682 -8981.28918635 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1201.26292599 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15829492 eV energy without entropy = -63.16989137 energy(sigma->0) = -63.16216040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.9746757E-03 (-0.5139171E-04) number of electron 75.9999888 magnetization augmentation part 11.1941616 magnetization Broyden mixing: rms(total) = 0.74829E-02 rms(broyden)= 0.74811E-02 rms(prec ) = 0.12190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 2.5526 2.0767 1.0970 1.0970 0.8572 1.0209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7407.61468525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61085602 PAW double counting = 8944.17433591 -8956.24821812 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.90173746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.15926959 eV energy without entropy = -63.17086604 energy(sigma->0) = -63.16313508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1130511E-02 (-0.2500074E-04) number of electron 75.9999888 magnetization augmentation part 11.1941648 magnetization Broyden mixing: rms(total) = 0.27792E-02 rms(broyden)= 0.27769E-02 rms(prec ) = 0.69560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 2.7432 2.3922 1.5528 0.9909 0.9909 0.9115 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7407.99951706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61793600 PAW double counting = 8924.55604899 -8936.63301858 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.52202876 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16040011 eV energy without entropy = -63.17199655 energy(sigma->0) = -63.16426559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.9875524E-03 (-0.1551000E-04) number of electron 75.9999888 magnetization augmentation part 11.1941102 magnetization Broyden mixing: rms(total) = 0.32796E-02 rms(broyden)= 0.32789E-02 rms(prec ) = 0.50601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5727 3.0012 2.4524 1.9973 1.1542 1.1542 1.0243 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.29741622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62141860 PAW double counting = 8916.37680021 -8928.45714550 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1200.22522405 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16138766 eV energy without entropy = -63.17298410 energy(sigma->0) = -63.16525314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) :-0.7930036E-03 (-0.1541016E-04) number of electron 75.9999888 magnetization augmentation part 11.1935487 magnetization Broyden mixing: rms(total) = 0.15022E-02 rms(broyden)= 0.15008E-02 rms(prec ) = 0.26656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6036 3.4185 2.4890 2.2392 1.3689 1.0577 1.0577 0.8828 0.9594 0.9594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.54060144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62481688 PAW double counting = 8923.12743105 -8935.20810910 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.98589735 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16218066 eV energy without entropy = -63.17377711 energy(sigma->0) = -63.16604614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.3147041E-03 (-0.3595723E-05) number of electron 75.9999888 magnetization augmentation part 11.1938898 magnetization Broyden mixing: rms(total) = 0.64951E-03 rms(broyden)= 0.64838E-03 rms(prec ) = 0.14334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6902 4.2588 2.6216 2.2710 1.5507 1.1700 1.1145 1.1145 0.9423 0.9295 0.9295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.60115903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62253755 PAW double counting = 8925.53412000 -8937.61188564 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.92628755 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16249537 eV energy without entropy = -63.17409181 energy(sigma->0) = -63.16636085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) :-0.1924979E-03 (-0.1388554E-05) number of electron 75.9999888 magnetization augmentation part 11.1938644 magnetization Broyden mixing: rms(total) = 0.53025E-03 rms(broyden)= 0.52984E-03 rms(prec ) = 0.94528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7670 5.1134 2.7446 2.3161 1.9142 1.1820 1.1820 1.0898 1.0898 0.9417 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.66793233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62276235 PAW double counting = 8926.01897973 -8938.09714007 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.85953685 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16268786 eV energy without entropy = -63.17428431 energy(sigma->0) = -63.16655335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 710 total energy-change (2. order) :-0.1184705E-03 (-0.8054255E-06) number of electron 75.9999888 magnetization augmentation part 11.1938879 magnetization Broyden mixing: rms(total) = 0.28887E-03 rms(broyden)= 0.28870E-03 rms(prec ) = 0.53921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 6.1872 2.9096 2.4263 1.9866 1.5668 1.1774 1.1774 1.0511 1.0511 0.9350 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.68880617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62269932 PAW double counting = 8925.88047965 -8937.95857171 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.83878673 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16280633 eV energy without entropy = -63.17440278 energy(sigma->0) = -63.16667182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.8090242E-04 (-0.4671940E-06) number of electron 75.9999888 magnetization augmentation part 11.1938466 magnetization Broyden mixing: rms(total) = 0.19863E-03 rms(broyden)= 0.19847E-03 rms(prec ) = 0.31970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9088 6.6282 3.2349 2.5510 2.1998 1.7859 1.2299 1.2299 1.0882 1.0882 0.9315 0.9315 0.9167 0.9983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.70654936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62317636 PAW double counting = 8925.54547083 -8937.62393640 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.82122797 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16288724 eV energy without entropy = -63.17448368 energy(sigma->0) = -63.16675272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) :-0.3291404E-04 (-0.2074512E-06) number of electron 75.9999888 magnetization augmentation part 11.1938438 magnetization Broyden mixing: rms(total) = 0.79663E-04 rms(broyden)= 0.79544E-04 rms(prec ) = 0.14301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9987 7.5279 3.7896 2.7280 2.3881 1.8215 1.4147 1.1777 1.1777 1.1258 1.1258 0.9298 0.9298 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.70768841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62310240 PAW double counting = 8925.29596813 -8937.37449956 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.81998202 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16292015 eV energy without entropy = -63.17451660 energy(sigma->0) = -63.16678563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.1727973E-04 (-0.1040283E-06) number of electron 75.9999888 magnetization augmentation part 11.1938630 magnetization Broyden mixing: rms(total) = 0.88694E-04 rms(broyden)= 0.88669E-04 rms(prec ) = 0.11225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9620 7.5438 3.9718 2.7049 2.3244 1.9588 1.5696 1.1988 1.1988 0.9335 0.9335 1.1136 1.0475 1.0475 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.70427387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62286838 PAW double counting = 8925.17793441 -8937.25633726 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.82330839 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16293743 eV energy without entropy = -63.17453388 energy(sigma->0) = -63.16680291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.5680710E-05 (-0.3032681E-07) number of electron 75.9999888 magnetization augmentation part 11.1938630 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1789.07607907 -Hartree energ DENC = -7408.70491357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62290640 PAW double counting = 8925.28949151 -8937.36786614 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1199.82274062 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16294311 eV energy without entropy = -63.17453956 energy(sigma->0) = -63.16680859 -------------------------------------------------------------------------------------------------------- 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 -96.1845 2 -95.9763 3 -76.8757 4 -86.1712 5 -86.1271 6 -86.1202 7 -85.4619 8 -85.2371 9 -86.4624 10 -85.5484 11 -86.4515 12 -85.9449 E-fermi : -6.1521 XC(G=0): -2.1756 alpha+bet : -1.1474 k-point 1 : 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20.07864 Ewald -453.38939 3388.50159 -1146.04076 229.59315 25.46188 -274.35041 Hartree 1449.15448 5090.77164 868.77899 119.96243 -10.88393 -220.02744 E(xc) -408.28496 -408.33970 -408.47377 0.33231 0.16495 -0.12777 Local -2073.98641 -9579.85112 -812.34693 -324.70475 2.20659 487.39445 n-local -304.18171 -309.45238 -306.55332 2.58779 3.56033 -1.60301 augment 150.06168 152.91326 150.87772 -2.93351 -2.10447 1.07593 Kinetic 1608.71161 1632.43918 1621.33528 -22.30378 -19.90129 8.98136 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.8360655 -12.9389073 -12.3441580 2.5336403 -1.4959486 1.3431011 in kB -18.9634757 -20.7304240 -19.7775302 4.0593411 -2.3967750 2.1518861 external PRESSURE = -19.8238100 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct 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----------------------------------------------------------------------------------------------- -.614E+01 -.213E+01 -.854E+01 -.114E-12 -.568E-13 -.291E-12 0.613E+01 0.213E+01 0.853E+01 0.483E-03 0.312E-03 -.469E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.23613 7.77305 5.27436 0.105644 -0.513335 0.020169 3.32159 3.05045 5.45224 -1.870121 -0.576496 0.698906 4.31511 6.28011 5.11294 0.015620 -0.046624 0.275243 3.20257 8.62233 3.95182 -0.035100 0.208127 -0.249099 3.84694 8.62192 6.46735 -0.007475 -0.336836 -0.271465 1.79922 7.24836 5.66055 -0.024572 0.000121 -0.020311 2.36882 4.15180 6.20379 1.521734 -0.630946 -0.729726 2.92908 1.69542 6.23432 0.336598 0.469252 -0.359346 5.51349 6.86215 4.65722 0.674397 0.470089 0.087129 2.77660 2.90893 3.96320 0.307772 0.103452 0.230654 4.03223 5.39238 4.01924 -0.733896 0.403305 0.164373 4.90225 3.12062 5.47567 -0.290600 0.449890 0.153474 ----------------------------------------------------------------------------------- total drift: -0.013795 0.005398 -0.014189 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.1629431111 eV energy without entropy= -63.1745395582 energy(sigma->0) = -63.16680859 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.935 0.486 2.054 2 0.604 0.910 0.508 2.022 3 1.048 1.855 0.040 2.942 4 1.476 3.748 0.006 5.231 5 1.477 3.741 0.006 5.223 6 1.476 3.746 0.006 5.228 7 1.476 3.727 0.005 5.208 8 1.474 3.744 0.005 5.223 9 1.493 3.653 0.012 5.158 10 1.475 3.746 0.006 5.227 11 1.494 3.643 0.010 5.147 12 1.476 3.743 0.006 5.226 -------------------------------------------------- tot 15.60 37.19 1.10 53.89 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 183.352 User time (sec): 182.388 System time (sec): 0.964 Elapsed time (sec): 183.524 Maximum memory used (kb): 916504. Average memory used (kb): N/A Minor page faults: 166805 Major page faults: 0 Voluntary context switches: 2592