./iterations/neb0_image07_iter44_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status: finishedvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:23:34 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 0.306 0.764 0.531- 6 1.57 4 1.59 5 1.59 3 1.91 2 0.348 0.340 0.523- 8 1.59 10 1.60 7 1.62 12 1.66 11 1.98 3 0.416 0.607 0.533- 9 1.38 11 1.62 1 1.91 4 0.315 0.844 0.394- 1 1.59 5 0.385 0.839 0.647- 1 1.59 6 0.157 0.733 0.572- 1 1.57 7 0.249 0.452 0.587- 2 1.62 8 0.335 0.231 0.639- 2 1.59 9 0.537 0.660 0.491- 3 1.38 10 0.261 0.286 0.400- 2 1.60 11 0.402 0.497 0.415- 3 1.62 2 1.98 12 0.513 0.319 0.515- 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) 0.305757500 0.763958370 0.531018300 0.348324270 0.339842590 0.523427030 0.415739170 0.607345330 0.532649770 0.314838300 0.844278910 0.394416520 0.384733540 0.838614280 0.647294220 0.157375110 0.733125170 0.571953480 0.249137090 0.451621160 0.586553740 0.335193310 0.231367400 0.638714700 0.536504650 0.660076420 0.491315380 0.261458710 0.286488020 0.400323960 0.402378570 0.496605570 0.414603780 0.512963530 0.319428570 0.514999870 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) 0.30575750 0.76395837 0.53101830 0.34832427 0.33984259 0.52342703 0.41573917 0.60734533 0.53264977 0.31483830 0.84427891 0.39441652 0.38473354 0.83861428 0.64729422 0.15737511 0.73312517 0.57195348 0.24913709 0.45162116 0.58655374 0.33519331 0.23136740 0.63871470 0.53650465 0.66007642 0.49131538 0.26145871 0.28648802 0.40032396 0.40237857 0.49660557 0.41460378 0.51296353 0.31942857 0.51499987 position of ions in cartesian coordinates (Angst): 3.05757500 7.63958370 5.31018300 3.48324270 3.39842590 5.23427030 4.15739170 6.07345330 5.32649770 3.14838300 8.44278910 3.94416520 3.84733540 8.38614280 6.47294220 1.57375110 7.33125170 5.71953480 2.49137090 4.51621160 5.86553740 3.35193310 2.31367400 6.38714700 5.36504650 6.60076420 4.91315380 2.61458710 2.86488020 4.00323960 4.02378570 4.96605570 4.14603780 5.12963530 3.19428570 5.14999870 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2282 Maximum index for augmentation-charges 4056 (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 : 920 total energy-change (2. order) : 0.7916729E+03 (-0.2598565E+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 = 2046.97721763 -Hartree energ DENC = -7545.57722479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67571466 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02940138 eigenvalues EBANDS = -458.24608749 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.67289004 eV energy without entropy = 791.64348867 energy(sigma->0) = 791.66308958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6893974E+03 (-0.6718015E+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 = 2046.97721763 -Hartree energ DENC = -7545.57722479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67571466 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00329730 eigenvalues EBANDS = -1147.61737912 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.27549433 eV energy without entropy = 102.27219703 energy(sigma->0) = 102.27439523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 814 total energy-change (2. order) :-0.1646527E+03 (-0.1642226E+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 = 2046.97721763 -Hartree energ DENC = -7545.57722479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67571466 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01400697 eigenvalues EBANDS = -1312.28076217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.37717904 eV energy without entropy = -62.39118601 energy(sigma->0) = -62.38184803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4799851E+01 (-0.4771229E+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 = 2046.97721763 -Hartree energ DENC = -7545.57722479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67571466 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159718 eigenvalues EBANDS = -1317.07820292 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.17702959 eV energy without entropy = -67.18862677 energy(sigma->0) = -67.18089532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5706129E-01 (-0.5688082E-01) number of electron 75.9999891 magnetization augmentation part 12.0600864 magnetization Broyden mixing: rms(total) = 0.19232E+01 rms(broyden)= 0.19192E+01 rms(prec ) = 0.22434E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7545.57722479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.67571466 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1317.13526335 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.23409088 eV energy without entropy = -67.24568720 energy(sigma->0) = -67.23795632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.5037558E+01 (-0.1953361E+01) number of electron 75.9999901 magnetization augmentation part 11.1989335 magnetization Broyden mixing: rms(total) = 0.10350E+01 rms(broyden)= 0.10341E+01 rms(prec ) = 0.10971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 1.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7643.38792977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25071779 PAW double counting = 6469.54328389 -6484.29443570 entropy T*S EENTRO = 0.01159653 eigenvalues EBANDS = -1218.02948693 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.19653276 eV energy without entropy = -62.20812929 energy(sigma->0) = -62.20039827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.2030150E+00 (-0.1475422E+00) number of electron 75.9999898 magnetization augmentation part 11.1838799 magnetization Broyden mixing: rms(total) = 0.40468E+00 rms(broyden)= 0.40462E+00 rms(prec ) = 0.45257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2819 1.0611 1.5028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7652.16305445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94140785 PAW double counting = 7733.76215319 -7747.06043274 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -1211.19490947 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.99351772 eV energy without entropy = -62.00511420 energy(sigma->0) = -61.99738321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5629725E-01 (-0.1524258E-01) number of electron 75.9999900 magnetization augmentation part 11.1789683 magnetization Broyden mixing: rms(total) = 0.16135E+00 rms(broyden)= 0.16130E+00 rms(prec ) = 0.19184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 2.2111 0.9402 1.1266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7657.68425130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34277452 PAW double counting = 8378.27903766 -8390.81688055 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1206.77921868 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93722048 eV energy without entropy = -61.94881694 energy(sigma->0) = -61.94108596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1625591E-01 (-0.3995127E-02) number of electron 75.9999899 magnetization augmentation part 11.1792735 magnetization Broyden mixing: rms(total) = 0.37939E-01 rms(broyden)= 0.37892E-01 rms(prec ) = 0.66570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 2.3744 1.2448 0.8599 1.1141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7661.36948475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61772222 PAW double counting = 8745.92491095 -8758.02502175 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -1203.79040912 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92096456 eV energy without entropy = -61.93256104 energy(sigma->0) = -61.92483006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) : 0.4719741E-02 (-0.1435382E-02) number of electron 75.9999899 magnetization augmentation part 11.1739806 magnetization Broyden mixing: rms(total) = 0.23564E-01 rms(broyden)= 0.23546E-01 rms(prec ) = 0.44359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 2.4442 1.7618 0.9555 0.9555 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7662.98231481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71258811 PAW double counting = 8780.71693313 -8792.75841131 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1202.32635785 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.91624482 eV energy without entropy = -61.92784131 energy(sigma->0) = -61.92011032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1157594E-02 (-0.3150462E-03) number of electron 75.9999899 magnetization augmentation part 11.1749786 magnetization Broyden mixing: rms(total) = 0.10330E-01 rms(broyden)= 0.10310E-01 rms(prec ) = 0.27726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 2.5629 2.1452 1.0762 0.9134 1.0253 1.0253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.41427157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72433874 PAW double counting = 8749.49394300 -8761.51687680 entropy T*S EENTRO = 0.01159649 eigenvalues EBANDS = -1201.92353851 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.91508723 eV energy without entropy = -61.92668372 energy(sigma->0) = -61.91895273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 979 total energy-change (2. order) :-0.1416958E-02 (-0.2043249E-03) number of electron 75.9999899 magnetization augmentation part 11.1750762 magnetization Broyden mixing: rms(total) = 0.76163E-02 rms(broyden)= 0.76107E-02 rms(prec ) = 0.17472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 2.8640 2.3257 1.4798 0.9483 0.9483 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.64763964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.72698261 PAW double counting = 8728.09276636 -8740.11989992 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1201.69003152 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.91650419 eV energy without entropy = -61.92810069 energy(sigma->0) = -61.92036969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2768313E-02 (-0.1245862E-03) number of electron 75.9999899 magnetization augmentation part 11.1748368 magnetization Broyden mixing: rms(total) = 0.68359E-02 rms(broyden)= 0.68209E-02 rms(prec ) = 0.11195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 3.7392 2.4531 1.8755 1.0909 1.0909 0.9569 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.64841057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71955127 PAW double counting = 8724.32962630 -8736.36366092 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -1201.67769651 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.91927250 eV energy without entropy = -61.93086902 energy(sigma->0) = -61.92313801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2301620E-02 (-0.6514034E-04) number of electron 75.9999899 magnetization augmentation part 11.1742849 magnetization Broyden mixing: rms(total) = 0.37530E-02 rms(broyden)= 0.37506E-02 rms(prec ) = 0.64920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5953 4.2085 2.4546 2.0657 1.0749 1.0749 0.9631 0.8944 0.8944 0.7274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.62771980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71556894 PAW double counting = 8731.83634949 -8743.87355718 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.69353353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92157412 eV energy without entropy = -61.93317066 energy(sigma->0) = -61.92543963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1293016E-02 (-0.1312636E-04) number of electron 75.9999899 magnetization augmentation part 11.1746105 magnetization Broyden mixing: rms(total) = 0.19061E-02 rms(broyden)= 0.19052E-02 rms(prec ) = 0.40574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 4.9669 2.5303 2.2189 1.2665 1.2665 1.0492 1.0492 0.9272 0.8862 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.56438050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.71069446 PAW double counting = 8739.45787839 -8751.49288874 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.75548871 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92286714 eV energy without entropy = -61.93446367 energy(sigma->0) = -61.92673265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.8891848E-03 (-0.5384541E-05) number of electron 75.9999899 magnetization augmentation part 11.1746712 magnetization Broyden mixing: rms(total) = 0.11247E-02 rms(broyden)= 0.11239E-02 rms(prec ) = 0.24192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8519 6.1550 2.8876 2.3406 2.1460 1.0410 1.0410 1.0485 1.0485 0.9320 0.8654 0.8654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.54538953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70844517 PAW double counting = 8742.51704073 -8754.55284884 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.77232180 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92375632 eV energy without entropy = -61.93535286 energy(sigma->0) = -61.92762183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.6369787E-03 (-0.4642523E-05) number of electron 75.9999899 magnetization augmentation part 11.1747353 magnetization Broyden mixing: rms(total) = 0.87491E-03 rms(broyden)= 0.87468E-03 rms(prec ) = 0.12666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9016 6.7332 3.2360 2.4596 2.1485 1.2351 1.2351 1.0177 1.0177 1.0422 0.9131 0.8904 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.53302080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70740479 PAW double counting = 8743.59365989 -8755.62991457 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.78384057 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92439330 eV energy without entropy = -61.93598984 energy(sigma->0) = -61.92825881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1935164E-03 (-0.9063801E-06) number of electron 75.9999899 magnetization augmentation part 11.1746615 magnetization Broyden mixing: rms(total) = 0.46138E-03 rms(broyden)= 0.46119E-03 rms(prec ) = 0.64949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9654 7.2179 3.6673 2.5172 2.1130 2.1130 1.1875 1.0601 1.0601 0.9269 0.9544 0.9544 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.53534526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70794112 PAW double counting = 8742.32843114 -8754.36508646 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.78184532 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92458682 eV energy without entropy = -61.93618335 energy(sigma->0) = -61.92845233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.7472091E-04 (-0.3850268E-06) number of electron 75.9999899 magnetization augmentation part 11.1746738 magnetization Broyden mixing: rms(total) = 0.16372E-03 rms(broyden)= 0.16363E-03 rms(prec ) = 0.26153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0311 7.9204 4.1701 2.6167 2.3177 2.0550 1.3574 1.2233 1.0550 1.0550 0.9151 0.9760 0.9760 0.8988 0.8988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.53128362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70789755 PAW double counting = 8741.43756049 -8753.47404062 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.78611329 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92466154 eV energy without entropy = -61.93625807 energy(sigma->0) = -61.92852705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2596124E-04 (-0.1396691E-06) number of electron 75.9999899 magnetization augmentation part 11.1746751 magnetization Broyden mixing: rms(total) = 0.94033E-04 rms(broyden)= 0.93929E-04 rms(prec ) = 0.14245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0580 8.0361 4.5226 2.9116 2.4854 2.0373 1.8062 1.1432 1.1432 1.0741 1.0741 0.9083 0.9675 0.9675 0.8965 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.53163734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70796505 PAW double counting = 8741.24241481 -8753.27884884 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.78589913 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92468750 eV energy without entropy = -61.93628403 energy(sigma->0) = -61.92855301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.1422342E-04 (-0.5848679E-07) number of electron 75.9999899 magnetization augmentation part 11.1746693 magnetization Broyden mixing: rms(total) = 0.38809E-04 rms(broyden)= 0.38781E-04 rms(prec ) = 0.59482E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0653 8.2474 4.8084 3.0491 2.4110 2.3536 1.8560 1.1524 1.1524 1.1326 1.1326 0.8940 0.8940 1.0648 0.9166 0.9902 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.53087680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70797294 PAW double counting = 8741.22207255 -8753.25848757 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.78670081 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92470172 eV energy without entropy = -61.93629826 energy(sigma->0) = -61.92856723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.5161107E-05 (-0.2112386E-07) number of electron 75.9999899 magnetization augmentation part 11.1746693 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2046.97721763 -Hartree energ DENC = -7663.52963041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70794185 PAW double counting = 8741.30062023 -8753.33699457 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1201.78796194 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.92470688 eV energy without entropy = -61.93630342 energy(sigma->0) = -61.92857239 -------------------------------------------------------------------------------------------------------- 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 -96.8725 2 -95.3859 3 -77.8293 4 -86.5835 5 -86.5488 6 -86.7174 7 -84.9917 8 -84.3960 9 -87.6173 10 -84.9729 11 -87.0575 12 -84.4879 E-fermi : -7.1645 XC(G=0): -2.1532 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.6784 2.00000 2 -31.2301 2.00000 3 -30.6484 2.00000 4 -30.5991 2.00000 5 -30.4993 2.00000 6 -29.5164 2.00000 7 -28.8976 2.00000 8 -28.7311 2.00000 9 -28.1506 2.00000 10 -20.8254 2.00000 11 -15.2001 2.00000 12 -14.5119 2.00000 13 -13.9333 2.00000 14 -13.6878 2.00000 15 -12.9804 2.00000 16 -12.8133 2.00000 17 -12.6333 2.00000 18 -11.7458 2.00000 19 -11.6998 2.00000 20 -11.4673 2.00000 21 -11.4492 2.00000 22 -11.4242 2.00000 23 -11.3862 2.00000 24 -11.0088 2.00000 25 -10.9207 2.00000 26 -10.7792 2.00000 27 -10.6049 2.00000 28 -10.4163 2.00000 29 -10.1439 2.00000 30 -10.0009 2.00000 31 -9.7379 2.00000 32 -9.5516 2.00000 33 -9.3548 2.00000 34 -8.9364 2.00000 35 -8.8268 2.00000 36 -8.5316 2.00000 37 -8.0044 2.00000 38 -7.3311 1.99615 39 -4.7982 -0.00000 40 -1.6251 0.00000 41 -1.2989 0.00000 42 0.2505 0.00000 43 0.5825 0.00000 44 1.1078 0.00000 45 1.3307 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.6795 2.00000 2 -31.2316 2.00000 3 -30.6497 2.00000 4 -30.6004 2.00000 5 -30.5006 2.00000 6 -29.5174 2.00000 7 -28.8992 2.00000 8 -28.7323 2.00000 9 -28.1523 2.00000 10 -20.8258 2.00000 11 -15.2008 2.00000 12 -14.5128 2.00000 13 -13.9343 2.00000 14 -13.6886 2.00000 15 -12.9815 2.00000 16 -12.8141 2.00000 17 -12.6343 2.00000 18 -11.7465 2.00000 19 -11.7009 2.00000 20 -11.4685 2.00000 21 -11.4507 2.00000 22 -11.4255 2.00000 23 -11.3877 2.00000 24 -11.0102 2.00000 25 -10.9221 2.00000 26 -10.7807 2.00000 27 -10.6060 2.00000 28 -10.4178 2.00000 29 -10.1453 2.00000 30 -10.0021 2.00000 31 -9.7390 2.00000 32 -9.5533 2.00000 33 -9.3559 2.00000 34 -8.9378 2.00000 35 -8.8281 2.00000 36 -8.5331 2.00000 37 -8.0059 2.00000 38 -7.3328 1.99996 39 -4.7999 -0.00000 40 -1.6430 0.00000 41 -1.2735 0.00000 42 0.3132 0.00000 43 0.5913 0.00000 44 0.8414 0.00000 45 1.3624 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.6795 2.00000 2 -31.2316 2.00000 3 -30.6501 2.00000 4 -30.6001 2.00000 5 -30.5007 2.00000 6 -29.5177 2.00000 7 -28.8988 2.00000 8 -28.7325 2.00000 9 -28.1520 2.00000 10 -20.8257 2.00000 11 -15.2005 2.00000 12 -14.5128 2.00000 13 -13.9345 2.00000 14 -13.6894 2.00000 15 -12.9818 2.00000 16 -12.8147 2.00000 17 -12.6324 2.00000 18 -11.7441 2.00000 19 -11.6986 2.00000 20 -11.4652 2.00000 21 -11.4488 2.00000 22 -11.4249 2.00000 23 -11.3917 2.00000 24 -11.0124 2.00000 25 -10.9274 2.00000 26 -10.7840 2.00000 27 -10.6070 2.00000 28 -10.4173 2.00000 29 -10.1436 2.00000 30 -10.0026 2.00000 31 -9.7376 2.00000 32 -9.5527 2.00000 33 -9.3565 2.00000 34 -8.9364 2.00000 35 -8.8279 2.00000 36 -8.5329 2.00000 37 -8.0059 2.00000 38 -7.3335 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-2.078 0.157 0.020 0.742 ------------------------ 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 -76.50261 3326.55606 -1203.08111 146.21426 -29.16410 -233.33810 Hartree 1773.25461 5032.20722 858.06312 65.08444 -11.06086 -172.58559 E(xc) -408.00359 -408.09774 -408.54048 0.32945 -0.10696 -0.27209 Local -2771.61051 -9456.81838 -748.94112 -191.11737 52.93440 397.58341 n-local -303.97050 -309.43615 -305.54671 1.26717 4.31915 -0.29573 augment 149.58004 152.69511 151.42721 -2.20529 -1.87104 0.95308 Kinetic 1604.29875 1631.96089 1625.61152 -16.56234 -17.54008 7.03617 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.8751768 -10.8543520 -10.9289353 3.0103100 -2.4894906 -0.9188476 in kB -20.6283163 -17.3905967 -17.5100923 4.8230504 -3.9886055 -1.4721568 external PRESSURE = -18.5096685 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 ----------------------------------------------------------------------------------------------- 0.428E+02 -.356E+02 0.274E+01 -.432E+02 0.373E+02 -.264E+01 0.106E+01 -.180E+01 -.429E+00 0.613E-04 0.658E-04 0.465E-04 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1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.628 0.911 0.466 2.005 2 0.594 0.896 0.508 1.999 3 1.092 1.758 0.032 2.881 4 1.478 3.736 0.006 5.220 5 1.478 3.735 0.006 5.219 6 1.478 3.741 0.007 5.226 7 1.474 3.757 0.005 5.236 8 1.472 3.764 0.006 5.242 9 1.496 3.645 0.013 5.154 10 1.474 3.751 0.006 5.230 11 1.497 3.635 0.006 5.137 12 1.475 3.732 0.005 5.212 -------------------------------------------------- tot 15.63 37.06 1.07 53.76 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 186.234 User time (sec): 185.370 System time (sec): 0.864 Elapsed time (sec): 186.414 Maximum memory used (kb): 907104. Average memory used (kb): N/A Minor page faults: 178277 Major page faults: 0 Voluntary context switches: 2900