./iterations/neb0_image07_iter24_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 00:13:28 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 0.310 0.763 0.527- 4 1.57 6 1.58 5 1.58 3 1.90 2 0.345 0.342 0.528- 8 1.56 7 1.60 10 1.60 12 1.66 11 1.97 3 0.414 0.603 0.522- 9 1.38 11 1.60 1 1.90 4 0.316 0.851 0.397- 1 1.57 5 0.385 0.838 0.644- 1 1.58 6 0.163 0.733 0.575- 1 1.58 7 0.238 0.441 0.594- 2 1.60 8 0.333 0.230 0.636- 2 1.56 9 0.534 0.660 0.486- 3 1.38 10 0.264 0.303 0.396- 2 1.60 11 0.414 0.486 0.413- 3 1.60 2 1.97 12 0.510 0.323 0.530- 2 1.66 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) 0.309800480 0.762605880 0.527128770 0.344612270 0.341903900 0.528364940 0.413811920 0.603320960 0.522005480 0.316351650 0.851045860 0.397177450 0.384972220 0.838121290 0.643619780 0.162597140 0.733472990 0.575061060 0.237580120 0.440578190 0.593807320 0.333351390 0.229740320 0.635668810 0.534414780 0.659987190 0.485671400 0.263512100 0.302890520 0.396342790 0.413765410 0.486197660 0.412868280 0.509634260 0.322887020 0.529554660 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) 0.30980048 0.76260588 0.52712877 0.34461227 0.34190390 0.52836494 0.41381192 0.60332096 0.52200548 0.31635165 0.85104586 0.39717745 0.38497222 0.83812129 0.64361978 0.16259714 0.73347299 0.57506106 0.23758012 0.44057819 0.59380732 0.33335139 0.22974032 0.63566881 0.53441478 0.65998719 0.48567140 0.26351210 0.30289052 0.39634279 0.41376541 0.48619766 0.41286828 0.50963426 0.32288702 0.52955466 position of ions in cartesian coordinates (Angst): 3.09800480 7.62605880 5.27128770 3.44612270 3.41903900 5.28364940 4.13811920 6.03320960 5.22005480 3.16351650 8.51045860 3.97177450 3.84972220 8.38121290 6.43619780 1.62597140 7.33472990 5.75061060 2.37580120 4.40578190 5.93807320 3.33351390 2.29740320 6.35668810 5.34414780 6.59987190 4.85671400 2.63512100 3.02890520 3.96342790 4.13765410 4.86197660 4.12868280 5.09634260 3.22887020 5.29554660 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2272 Maximum index for augmentation-charges 4063 (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) : 0.8064298E+03 (-0.2589853E+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 = 2077.53842754 -Hartree energ DENC = -7570.56512758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.94667189 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01645699 eigenvalues EBANDS = -449.32046882 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 806.42982869 eV energy without entropy = 806.41337170 energy(sigma->0) = 806.42434302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6996144E+03 (-0.6806189E+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 = 2077.53842754 -Hartree energ DENC = -7570.56512758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.94667189 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00164827 eigenvalues EBANDS = -1148.92002842 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.81546036 eV energy without entropy = 106.81381209 energy(sigma->0) = 106.81491094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 801 total energy-change (2. order) :-0.1685840E+03 (-0.1680826E+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 = 2077.53842754 -Hartree energ DENC = -7570.56512758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.94667189 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01284829 eigenvalues EBANDS = -1317.51524420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.76855540 eV energy without entropy = -61.78140369 energy(sigma->0) = -61.77283816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.5097711E+01 (-0.5068565E+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 = 2077.53842754 -Hartree energ DENC = -7570.56512758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.94667189 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159695 eigenvalues EBANDS = -1322.61170375 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.86626628 eV energy without entropy = -66.87786324 energy(sigma->0) = -66.87013193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5983799E-01 (-0.5966475E-01) number of electron 75.9999734 magnetization augmentation part 12.0800714 magnetization Broyden mixing: rms(total) = 0.19740E+01 rms(broyden)= 0.19701E+01 rms(prec ) = 0.22925E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7570.56512758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.94667189 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1322.67154106 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.92610427 eV energy without entropy = -66.93770055 energy(sigma->0) = -66.92996970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.5176648E+01 (-0.1961787E+01) number of electron 75.9999748 magnetization augmentation part 11.2261572 magnetization Broyden mixing: rms(total) = 0.10610E+01 rms(broyden)= 0.10601E+01 rms(prec ) = 0.11238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 1.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7669.34641887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56741288 PAW double counting = 6530.11877654 -6544.92982942 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1222.44192477 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.74945587 eV energy without entropy = -61.76105231 energy(sigma->0) = -61.75332135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.2183418E+00 (-0.1602479E+00) number of electron 75.9999746 magnetization augmentation part 11.2004850 magnetization Broyden mixing: rms(total) = 0.41454E+00 rms(broyden)= 0.41448E+00 rms(prec ) = 0.46200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 1.0790 1.5571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7679.78748447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35414210 PAW double counting = 7907.77994396 -7921.16611929 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1213.99412411 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.53111409 eV energy without entropy = -61.54271047 energy(sigma->0) = -61.53497955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.6275202E-01 (-0.1822621E-01) number of electron 75.9999747 magnetization augmentation part 11.2002987 magnetization Broyden mixing: rms(total) = 0.15618E+00 rms(broyden)= 0.15611E+00 rms(prec ) = 0.18761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 2.1228 0.9695 1.1373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7685.13200130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73652050 PAW double counting = 8644.26852037 -8656.87413655 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1209.74979279 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.46836207 eV energy without entropy = -61.47995844 energy(sigma->0) = -61.47222753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1733314E-01 (-0.3907760E-02) number of electron 75.9999747 magnetization augmentation part 11.1994514 magnetization Broyden mixing: rms(total) = 0.45748E-01 rms(broyden)= 0.45695E-01 rms(prec ) = 0.74344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 2.3882 1.2982 1.0964 0.8349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7688.56062010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98615235 PAW double counting = 8973.33891497 -8985.58290693 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1206.91509691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45102893 eV energy without entropy = -61.46262529 energy(sigma->0) = -61.45489438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) : 0.5939360E-02 (-0.1423829E-02) number of electron 75.9999747 magnetization augmentation part 11.1937582 magnetization Broyden mixing: rms(total) = 0.24274E-01 rms(broyden)= 0.24254E-01 rms(prec ) = 0.45743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 2.4664 1.7607 0.9517 0.9517 0.8765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.42020925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09972314 PAW double counting = 9035.30949883 -9047.46825974 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1205.24837046 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.44508957 eV energy without entropy = -61.45668615 energy(sigma->0) = -61.44895510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.9706548E-03 (-0.4003578E-03) number of electron 75.9999747 magnetization augmentation part 11.1949165 magnetization Broyden mixing: rms(total) = 0.10726E-01 rms(broyden)= 0.10702E-01 rms(prec ) = 0.28719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 2.5315 2.0571 0.9016 1.0406 1.0540 1.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.82488742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10934902 PAW double counting = 9000.56663315 -9012.70485644 entropy T*S EENTRO = 0.01159914 eigenvalues EBANDS = -1204.87288771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.44411891 eV energy without entropy = -61.45571806 energy(sigma->0) = -61.44798530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1717118E-02 (-0.2069272E-03) number of electron 75.9999747 magnetization augmentation part 11.1947668 magnetization Broyden mixing: rms(total) = 0.81253E-02 rms(broyden)= 0.81202E-02 rms(prec ) = 0.18534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 2.8884 2.3531 1.4668 1.0028 0.9085 0.9336 0.9336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7691.01560216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10912406 PAW double counting = 8977.97574398 -8990.11865744 entropy T*S EENTRO = 0.01160820 eigenvalues EBANDS = -1204.67898401 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.44583603 eV energy without entropy = -61.45744423 energy(sigma->0) = -61.44970543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 963 total energy-change (2. order) :-0.2825335E-02 (-0.1400614E-03) number of electron 75.9999747 magnetization augmentation part 11.1945829 magnetization Broyden mixing: rms(total) = 0.73840E-02 rms(broyden)= 0.73686E-02 rms(prec ) = 0.11806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6150 3.7331 2.4605 1.9203 1.0486 1.0486 0.9739 0.8676 0.8676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7691.05534678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10187852 PAW double counting = 8971.73109918 -8983.87837111 entropy T*S EENTRO = 0.01163364 eigenvalues EBANDS = -1204.63048615 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.44866137 eV energy without entropy = -61.46029501 energy(sigma->0) = -61.45253925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2544606E-02 (-0.7337853E-04) number of electron 75.9999747 magnetization augmentation part 11.1938991 magnetization Broyden mixing: rms(total) = 0.37211E-02 rms(broyden)= 0.37178E-02 rms(prec ) = 0.66382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6449 4.3720 2.3856 2.2249 1.0369 1.0369 1.0559 0.8956 0.8981 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7691.03313677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09774172 PAW double counting = 8982.60455045 -8994.75423369 entropy T*S EENTRO = 0.01165212 eigenvalues EBANDS = -1204.64871113 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45120597 eV energy without entropy = -61.46285809 energy(sigma->0) = -61.45509001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1470058E-02 (-0.1433008E-04) number of electron 75.9999747 magnetization augmentation part 11.1942928 magnetization Broyden mixing: rms(total) = 0.18871E-02 rms(broyden)= 0.18861E-02 rms(prec ) = 0.39932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7527 5.1697 2.6180 2.1062 1.4204 1.4204 0.9109 1.0219 1.0219 0.9186 0.9186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.96402281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09226315 PAW double counting = 8991.78506548 -9003.93207634 entropy T*S EENTRO = 0.01165178 eigenvalues EBANDS = -1204.71648863 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45267603 eV energy without entropy = -61.46432781 energy(sigma->0) = -61.45655996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.9846475E-03 (-0.6645347E-05) number of electron 75.9999747 magnetization augmentation part 11.1942866 magnetization Broyden mixing: rms(total) = 0.11111E-02 rms(broyden)= 0.11107E-02 rms(prec ) = 0.22438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8874 6.3227 2.9419 2.4216 2.1248 1.0365 1.0365 1.0768 1.0768 0.9142 0.9049 0.9049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.95492017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.09036543 PAW double counting = 8992.95129861 -9005.10127832 entropy T*S EENTRO = 0.01165086 eigenvalues EBANDS = -1204.72170840 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45366068 eV energy without entropy = -61.46531153 energy(sigma->0) = -61.45754430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.5561271E-03 (-0.3712926E-05) number of electron 75.9999747 magnetization augmentation part 11.1943053 magnetization Broyden mixing: rms(total) = 0.84247E-03 rms(broyden)= 0.84219E-03 rms(prec ) = 0.11945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9227 6.8192 3.2581 2.4937 2.1219 1.3366 1.3366 0.9359 0.9359 0.9499 0.9499 0.9672 0.9672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.94223611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08965099 PAW double counting = 8994.31634018 -9006.46612492 entropy T*S EENTRO = 0.01164963 eigenvalues EBANDS = -1204.73442790 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45421681 eV energy without entropy = -61.46586643 energy(sigma->0) = -61.45810001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1632703E-03 (-0.8651995E-06) number of electron 75.9999747 magnetization augmentation part 11.1942862 magnetization Broyden mixing: rms(total) = 0.45123E-03 rms(broyden)= 0.45096E-03 rms(prec ) = 0.64652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9675 6.9644 3.6892 2.5240 2.1778 2.1778 1.1070 1.1070 0.9208 0.9208 1.0674 1.0674 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.93823130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08964157 PAW double counting = 8992.79099842 -9004.94079399 entropy T*S EENTRO = 0.01164953 eigenvalues EBANDS = -1204.73857563 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45438008 eV energy without entropy = -61.46602960 energy(sigma->0) = -61.45826325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.7450915E-04 (-0.4164048E-06) number of electron 75.9999747 magnetization augmentation part 11.1943071 magnetization Broyden mixing: rms(total) = 0.16828E-03 rms(broyden)= 0.16813E-03 rms(prec ) = 0.25257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0200 7.9329 4.0892 2.5962 2.3635 2.0677 1.2438 1.2438 0.9532 0.9532 0.9792 0.9792 0.9331 0.9727 0.9727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.93764592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08975105 PAW double counting = 8991.72277302 -9003.87250068 entropy T*S EENTRO = 0.01164862 eigenvalues EBANDS = -1204.73941200 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45445458 eV energy without entropy = -61.46610321 energy(sigma->0) = -61.45833746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1600933E-04 (-0.1233416E-06) number of electron 75.9999747 magnetization augmentation part 11.1942977 magnetization Broyden mixing: rms(total) = 0.12494E-03 rms(broyden)= 0.12482E-03 rms(prec ) = 0.17883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0426 8.0545 4.4889 2.9266 2.4844 1.9809 1.4536 1.1937 1.1937 1.1135 1.1135 0.9342 0.9342 0.9305 0.9305 0.9061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.93875095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08983511 PAW double counting = 8991.73719741 -9003.88698825 entropy T*S EENTRO = 0.01164858 eigenvalues EBANDS = -1204.73834383 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45447059 eV energy without entropy = -61.46611918 energy(sigma->0) = -61.45835345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.1609725E-04 (-0.7137684E-07) number of electron 75.9999747 magnetization augmentation part 11.1942905 magnetization Broyden mixing: rms(total) = 0.55611E-04 rms(broyden)= 0.55546E-04 rms(prec ) = 0.76714E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0519 8.2400 4.7485 3.0478 2.4515 2.2848 1.8593 1.1419 1.1419 1.1714 0.9333 0.9333 1.0527 1.0527 0.9138 0.9290 0.9290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.93805172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08984503 PAW double counting = 8991.71219541 -9003.86190925 entropy T*S EENTRO = 0.01164891 eigenvalues EBANDS = -1204.73914640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45448669 eV energy without entropy = -61.46613560 energy(sigma->0) = -61.45836966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.6075693E-05 (-0.2405698E-07) number of electron 75.9999747 magnetization augmentation part 11.1942905 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2077.53842754 -Hartree energ DENC = -7690.93733751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.08984725 PAW double counting = 8991.86650839 -9004.01619588 entropy T*S EENTRO = 0.01164892 eigenvalues EBANDS = -1204.73989526 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.45449277 eV energy without entropy = -61.46614169 energy(sigma->0) = -61.45837574 -------------------------------------------------------------------------------------------------------- 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 -96.8429 2 -95.2722 3 -77.9260 4 -86.6401 5 -86.5146 6 -86.5652 7 -85.0763 8 -84.4545 9 -87.7583 10 -84.8745 11 -87.3375 12 -84.3108 E-fermi : -7.1881 XC(G=0): -2.1462 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8734 2.00000 2 -31.2386 2.00000 3 -30.8743 2.00000 4 -30.5948 2.00000 5 -30.4796 2.00000 6 -29.6963 2.00000 7 -28.8656 2.00000 8 -28.8276 2.00000 9 -28.0519 2.00000 10 -20.9615 2.00000 11 -15.3735 2.00000 12 -14.6542 2.00000 13 -14.0980 2.00000 14 -13.7050 2.00000 15 -12.9984 2.00000 16 -12.7797 2.00000 17 -12.6852 2.00000 18 -11.8416 2.00000 19 -11.7610 2.00000 20 -11.4984 2.00000 21 -11.4404 2.00000 22 -11.4097 2.00000 23 -11.3722 2.00000 24 -11.1240 2.00000 25 -11.0239 2.00000 26 -10.7929 2.00000 27 -10.6418 2.00000 28 -10.3442 2.00000 29 -10.2367 2.00000 30 -10.0650 2.00000 31 -9.8193 2.00000 32 -9.5887 2.00000 33 -9.2473 2.00000 34 -8.9546 2.00000 35 -8.7237 2.00000 36 -8.5306 2.00000 37 -7.8060 2.00011 38 -7.3552 1.99722 39 -4.9430 -0.00000 40 -1.7129 0.00000 41 -1.3165 0.00000 42 0.2327 0.00000 43 0.7490 0.00000 44 1.1257 0.00000 45 1.3817 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.8743 2.00000 2 -31.2400 2.00000 3 -30.8760 2.00000 4 -30.5962 2.00000 5 -30.4807 2.00000 6 -29.6974 2.00000 7 -28.8669 2.00000 8 -28.8291 2.00000 9 -28.0532 2.00000 10 -20.9618 2.00000 11 -15.3742 2.00000 12 -14.6551 2.00000 13 -14.0990 2.00000 14 -13.7058 2.00000 15 -12.9992 2.00000 16 -12.7806 2.00000 17 -12.6863 2.00000 18 -11.8427 2.00000 19 -11.7620 2.00000 20 -11.4995 2.00000 21 -11.4421 2.00000 22 -11.4109 2.00000 23 -11.3736 2.00000 24 -11.1254 2.00000 25 -11.0254 2.00000 26 -10.7945 2.00000 27 -10.6430 2.00000 28 -10.3459 2.00000 29 -10.2382 2.00000 30 -10.0661 2.00000 31 -9.8207 2.00000 32 -9.5901 2.00000 33 -9.2486 2.00000 34 -8.9559 2.00000 35 -8.7250 2.00000 36 -8.5317 2.00000 37 -7.8076 2.00011 38 -7.3566 2.00032 39 -4.9448 -0.00000 40 -1.7294 0.00000 41 -1.2929 0.00000 42 0.3017 0.00000 43 0.7287 0.00000 44 0.9035 0.00000 45 1.3615 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8743 2.00000 2 -31.2400 2.00000 3 -30.8759 2.00000 4 -30.5961 2.00000 5 -30.4807 2.00000 6 -29.6974 2.00000 7 -28.8670 2.00000 8 -28.8292 2.00000 9 -28.0532 2.00000 10 -20.9618 2.00000 11 -15.3740 2.00000 12 -14.6554 2.00000 13 -14.0996 2.00000 14 -13.7059 2.00000 15 -13.0012 2.00000 16 -12.7815 2.00000 17 -12.6826 2.00000 18 -11.8351 2.00000 19 -11.7629 2.00000 20 -11.5040 2.00000 21 -11.4451 2.00000 22 -11.4068 2.00000 23 -11.3763 2.00000 24 -11.1228 2.00000 25 -11.0287 2.00000 26 -10.7954 2.00000 27 -10.6459 2.00000 28 -10.3440 2.00000 29 -10.2359 2.00000 30 -10.0670 2.00000 31 -9.8214 2.00000 32 -9.5900 2.00000 33 -9.2487 2.00000 34 -8.9548 2.00000 35 -8.7251 2.00000 36 -8.5316 2.00000 37 -7.8075 2.00011 38 -7.3572 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-2.019 0.150 0.012 0.719 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -69.73429 3325.09258 -1177.82476 145.72470 -89.02719 -261.80043 Hartree 1784.74809 5025.44623 880.73795 75.11182 -50.37898 -190.40687 E(xc) -408.42300 -408.48828 -409.03499 0.31155 -0.08937 -0.27216 Local -2790.37286 -9445.24598 -798.93206 -203.02033 150.99957 441.78424 n-local -304.36246 -308.61220 -305.53303 0.57206 3.64577 -0.94372 augment 149.65190 152.43961 151.72416 -1.85217 -1.75057 1.32329 Kinetic 1606.80188 1631.87544 1629.87891 -13.76151 -16.79708 10.26989 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.6121034 -7.4139650 -8.9051920 3.0861299 -3.3978455 -0.0457638 in kB -18.6046489 -11.8784866 -14.2676968 4.9445274 -5.4439511 -0.0733217 external PRESSURE = -14.9169441 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.397E+02 -.190E+02 0.151E+02 -.411E+02 0.225E+02 -.143E+02 0.123E+01 -.370E+01 -.902E+00 0.246E-04 0.843E-04 0.143E-03 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0.151101 1.126437 0.318392 3.33351 2.29740 6.35669 -0.904071 -1.901589 1.306684 5.34415 6.59987 4.85671 0.509463 0.333471 0.026778 2.63512 3.02891 3.96343 0.405368 -0.719179 -0.265915 4.13765 4.86198 4.12868 -1.321236 2.485922 0.040276 5.09634 3.22887 5.29555 -0.750295 0.331402 -0.184620 ----------------------------------------------------------------------------------- total drift: 0.020097 -0.004749 -0.007958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -61.4544927671 eV energy without entropy= -61.4661416875 energy(sigma->0) = -61.45837574 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.629 0.921 0.480 2.030 2 0.601 0.926 0.541 2.068 3 1.079 1.781 0.032 2.893 4 1.478 3.742 0.006 5.226 5 1.477 3.741 0.006 5.225 6 1.478 3.741 0.006 5.225 7 1.474 3.761 0.006 5.240 8 1.472 3.780 0.006 5.259 9 1.496 3.646 0.014 5.156 10 1.473 3.755 0.006 5.234 11 1.500 3.628 0.006 5.135 12 1.475 3.737 0.005 5.217 -------------------------------------------------- tot 15.63 37.16 1.11 53.91 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 186.596 User time (sec): 185.684 System time (sec): 0.912 Elapsed time (sec): 186.778 Maximum memory used (kb): 916048. Average memory used (kb): N/A Minor page faults: 175176 Major page faults: 0 Voluntary context switches: 2416