./iterations/neb0_image01_iter30_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 00:34:31 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 0.299 0.750 0.545- 5 1.59 6 1.59 4 1.59 3 1.74 2 0.287 0.426 0.541- 7 1.59 10 1.59 8 1.60 3 1.73 3 0.352 0.585 0.530- 9 1.45 2 1.73 1 1.74 4 0.315 0.830 0.408- 1 1.59 5 0.386 0.829 0.652- 1 1.59 6 0.147 0.746 0.588- 1 1.59 7 0.145 0.451 0.608- 2 1.59 8 0.370 0.325 0.633- 2 1.60 9 0.488 0.596 0.480- 3 1.45 10 0.268 0.355 0.400- 2 1.59 11 0.528 0.345 0.387- 12 1.42 12 0.639 0.335 0.475- 11 1.42 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) 0.299451640 0.750449030 0.544960290 0.286929310 0.426127890 0.541237260 0.352183300 0.585478170 0.530196320 0.315253260 0.829613470 0.408406770 0.385626340 0.829241040 0.652288990 0.146931820 0.745955200 0.588265750 0.144582860 0.450721640 0.607674310 0.370407500 0.324746080 0.632709870 0.488158170 0.595591140 0.480321900 0.267938690 0.354620180 0.399960940 0.527666930 0.344873060 0.386689150 0.639273880 0.335334880 0.474559170 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) 0.29945164 0.75044903 0.54496029 0.28692931 0.42612789 0.54123726 0.35218330 0.58547817 0.53019632 0.31525326 0.82961347 0.40840677 0.38562634 0.82924104 0.65228899 0.14693182 0.74595520 0.58826575 0.14458286 0.45072164 0.60767431 0.37040750 0.32474608 0.63270987 0.48815817 0.59559114 0.48032190 0.26793869 0.35462018 0.39996094 0.52766693 0.34487306 0.38668915 0.63927388 0.33533488 0.47455917 position of ions in cartesian coordinates (Angst): 2.99451640 7.50449030 5.44960290 2.86929310 4.26127890 5.41237260 3.52183300 5.85478170 5.30196320 3.15253260 8.29613470 4.08406770 3.85626340 8.29241040 6.52288990 1.46931820 7.45955200 5.88265750 1.44582860 4.50721640 6.07674310 3.70407500 3.24746080 6.32709870 4.88158170 5.95591140 4.80321900 2.67938690 3.54620180 3.99960940 5.27666930 3.44873060 3.86689150 6.39273880 3.35334880 4.74559170 -------------------------------------------------------------------------------------------------------- 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 241673. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1625. 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 2290 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8026064E+03 (-0.2576435E+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 = 1594.63866022 -Hartree energ DENC = -7099.29696221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29908629 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00546666 eigenvalues EBANDS = -440.84280636 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.60637993 eV energy without entropy = 802.61184659 energy(sigma->0) = 802.60820215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6946948E+03 (-0.6779383E+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 = 1594.63866022 -Hartree energ DENC = -7099.29696221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29908629 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00543513 eigenvalues EBANDS = -1135.54848151 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.91160657 eV energy without entropy = 107.90617144 energy(sigma->0) = 107.90979486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1678360E+03 (-0.1673822E+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 = 1594.63866022 -Hartree energ DENC = -7099.29696221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29908629 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01262639 eigenvalues EBANDS = -1303.39162875 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92434941 eV energy without entropy = -59.93697580 energy(sigma->0) = -59.92855821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.5031011E+01 (-0.5008078E+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 = 1594.63866022 -Hartree energ DENC = -7099.29696221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29908629 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02286310 eigenvalues EBANDS = -1308.43287690 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.95536085 eV energy without entropy = -64.97822395 energy(sigma->0) = -64.96298188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.5867196E-01 (-0.5847994E-01) number of electron 75.9999785 magnetization augmentation part 11.8844027 magnetization Broyden mixing: rms(total) = 0.20398E+01 rms(broyden)= 0.20305E+01 rms(prec ) = 0.23261E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7099.29696221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29908629 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02284190 eigenvalues EBANDS = -1308.49152766 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01403281 eV energy without entropy = -65.03687471 energy(sigma->0) = -65.02164678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5073904E+01 (-0.1765327E+01) number of electron 75.9999795 magnetization augmentation part 11.1920484 magnetization Broyden mixing: rms(total) = 0.10823E+01 rms(broyden)= 0.10816E+01 rms(prec ) = 0.11441E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 1.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7186.62123164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19340293 PAW double counting = 6493.47236905 -6507.58468078 entropy T*S EENTRO = 0.01159616 eigenvalues EBANDS = -1219.78274843 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.94012870 eV energy without entropy = -59.95172486 energy(sigma->0) = -59.94399408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 937 total energy-change (2. order) : 0.2773563E+00 (-0.1044784E+00) number of electron 75.9999795 magnetization augmentation part 11.1462699 magnetization Broyden mixing: rms(total) = 0.41721E+00 rms(broyden)= 0.41714E+00 rms(prec ) = 0.45126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 1.0769 1.7556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7200.50374521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21058775 PAW double counting = 7950.84626017 -7963.89802675 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1207.70060874 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66277241 eV energy without entropy = -59.67436878 energy(sigma->0) = -59.66663787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1053162E-01 (-0.1602071E-01) number of electron 75.9999795 magnetization augmentation part 11.1490829 magnetization Broyden mixing: rms(total) = 0.12831E+00 rms(broyden)= 0.12829E+00 rms(prec ) = 0.14442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 2.3287 1.1294 1.1294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7207.08670635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66984224 PAW double counting = 8745.88847707 -8758.28438041 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.22223370 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65224079 eV energy without entropy = -59.66383714 energy(sigma->0) = -59.65610624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.7860749E-02 (-0.2330907E-02) number of electron 75.9999795 magnetization augmentation part 11.1483789 magnetization Broyden mixing: rms(total) = 0.35582E-01 rms(broyden)= 0.35513E-01 rms(prec ) = 0.42274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 2.4022 1.4487 1.0177 0.8544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7211.41443013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94061128 PAW double counting = 9018.77644538 -9030.92121956 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1198.42426888 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66010154 eV energy without entropy = -59.67169790 energy(sigma->0) = -59.66396699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1682944E-02 (-0.4774471E-03) number of electron 75.9999795 magnetization augmentation part 11.1464693 magnetization Broyden mixing: rms(total) = 0.19717E-01 rms(broyden)= 0.19715E-01 rms(prec ) = 0.24438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.4188 1.7812 1.0022 1.0022 0.9939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7212.48161031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98555763 PAW double counting = 9007.49562005 -9019.62017120 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.42394103 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66178448 eV energy without entropy = -59.67338085 energy(sigma->0) = -59.66564994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1636821E-02 (-0.1586744E-03) number of electron 75.9999795 magnetization augmentation part 11.1469159 magnetization Broyden mixing: rms(total) = 0.71729E-02 rms(broyden)= 0.71605E-02 rms(prec ) = 0.11447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 2.3186 2.3186 1.1788 1.0159 1.0086 1.0086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7213.10985737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99848229 PAW double counting = 8980.23226156 -8992.34846090 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.81860725 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66342130 eV energy without entropy = -59.67501767 energy(sigma->0) = -59.66728676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1385709E-02 (-0.3095822E-04) number of electron 75.9999795 magnetization augmentation part 11.1466584 magnetization Broyden mixing: rms(total) = 0.26883E-02 rms(broyden)= 0.26847E-02 rms(prec ) = 0.63548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 2.8476 2.4489 1.4851 1.1227 0.9913 0.9754 0.9754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7213.65590685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01155354 PAW double counting = 8966.75305553 -8978.86977527 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.28649434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66480701 eV energy without entropy = -59.67640338 energy(sigma->0) = -59.66867247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1240339E-02 (-0.1268026E-04) number of electron 75.9999795 magnetization augmentation part 11.1464601 magnetization Broyden mixing: rms(total) = 0.22338E-02 rms(broyden)= 0.22331E-02 rms(prec ) = 0.41891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 2.7579 2.3393 1.8994 1.1260 1.0248 1.0248 0.9704 0.9704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.11403260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01973661 PAW double counting = 8960.62036020 -8972.73646008 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.83841186 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66604735 eV energy without entropy = -59.67764372 energy(sigma->0) = -59.66991281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7431186E-03 (-0.5839935E-05) number of electron 75.9999795 magnetization augmentation part 11.1463364 magnetization Broyden mixing: rms(total) = 0.93333E-03 rms(broyden)= 0.93252E-03 rms(prec ) = 0.25532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5619 3.0530 2.3789 2.2979 1.3325 0.9650 0.9650 1.0753 1.0753 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.34241106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02209310 PAW double counting = 8965.54566824 -8977.66073466 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.61416646 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66679047 eV energy without entropy = -59.67838684 energy(sigma->0) = -59.67065593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.5535899E-03 (-0.5696391E-05) number of electron 75.9999795 magnetization augmentation part 11.1464269 magnetization Broyden mixing: rms(total) = 0.68668E-03 rms(broyden)= 0.68572E-03 rms(prec ) = 0.13847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 4.0786 2.6214 2.2552 1.7542 0.9584 0.9584 1.0808 1.0808 1.0265 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.59013251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02317127 PAW double counting = 8966.11228276 -8978.22635575 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.36907022 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66734406 eV energy without entropy = -59.67894043 energy(sigma->0) = -59.67120952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1453720E-03 (-0.1315309E-05) number of electron 75.9999795 magnetization augmentation part 11.1464313 magnetization Broyden mixing: rms(total) = 0.38917E-03 rms(broyden)= 0.38866E-03 rms(prec ) = 0.83522E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7502 4.9758 2.9148 2.4290 1.8319 0.9598 0.9598 1.1683 1.1683 1.1242 0.9633 0.7575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.68356200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02336371 PAW double counting = 8966.05737374 -8978.17163456 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.27579070 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66748943 eV energy without entropy = -59.67908580 energy(sigma->0) = -59.67135489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1207824E-03 (-0.8766728E-06) number of electron 75.9999795 magnetization augmentation part 11.1463797 magnetization Broyden mixing: rms(total) = 0.34620E-03 rms(broyden)= 0.34600E-03 rms(prec ) = 0.53978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7918 5.7133 2.8357 2.4444 2.0116 1.5108 1.2918 0.9556 0.9556 1.0136 1.0136 0.9376 0.8181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.72488310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02357548 PAW double counting = 8966.82352621 -8978.93815613 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.23443305 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66761021 eV energy without entropy = -59.67920658 energy(sigma->0) = -59.67147567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.6485449E-04 (-0.3554449E-06) number of electron 75.9999795 magnetization augmentation part 11.1463761 magnetization Broyden mixing: rms(total) = 0.12228E-03 rms(broyden)= 0.12222E-03 rms(prec ) = 0.26541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9617 6.9601 3.4649 2.6951 2.4634 1.7203 0.9570 0.9570 1.2186 1.2186 1.0351 1.0351 0.9911 0.7862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.73777649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02358493 PAW double counting = 8966.00787728 -8978.12268083 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.22144034 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66767507 eV energy without entropy = -59.67927144 energy(sigma->0) = -59.67154052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.4109220E-04 (-0.2788587E-06) number of electron 75.9999795 magnetization augmentation part 11.1463925 magnetization Broyden mixing: rms(total) = 0.11567E-03 rms(broyden)= 0.11563E-03 rms(prec ) = 0.15215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9147 7.0687 3.5058 2.6128 2.3734 1.9034 1.2748 1.2748 0.9587 0.9587 1.0846 1.0846 0.9970 0.9070 0.8023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.74027223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02331274 PAW double counting = 8965.68334474 -8977.79807111 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.21879068 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66771616 eV energy without entropy = -59.67931253 energy(sigma->0) = -59.67158162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.8747424E-05 (-0.6181909E-07) number of electron 75.9999795 magnetization augmentation part 11.1463925 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1594.63866022 -Hartree energ DENC = -7214.74158171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02335454 PAW double counting = 8965.95489752 -8978.06954948 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.21760616 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66772491 eV energy without entropy = -59.67932128 energy(sigma->0) = -59.67159036 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.7424 2 -95.8074 3 -75.2212 4 -85.6710 5 -85.6626 6 -85.8147 7 -85.7924 8 -85.6401 9 -86.2076 10 -85.7007 11 -87.3424 12 -87.2243 E-fermi : -6.5173 XC(G=0): -2.2111 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0847 2.00000 2 -30.5922 2.00000 3 -30.3357 2.00000 4 -30.3003 2.00000 5 -29.7431 2.00000 6 -29.6988 2.00000 7 -29.6042 2.00000 8 -29.5745 2.00000 9 -26.9518 2.00000 10 -20.7288 2.00000 11 -14.7569 2.00000 12 -14.5951 2.00000 13 -13.9328 2.00000 14 -12.9797 2.00000 15 -12.6065 2.00000 16 -12.1427 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150.76045 0.41845 0.65021 -4.30531 Kinetic 1576.70176 1656.81729 1633.56386 1.55198 3.30032 -13.43034 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5879043 -13.0600060 -11.7774201 -0.2036783 0.4545864 0.1483866 in kB -16.9637002 -20.9244456 -18.8695155 -0.3263287 0.7283280 0.2377416 external PRESSURE = -18.9192204 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 ----------------------------------------------------------------------------------------------- 0.213E+02 -.465E+02 -.131E+02 -.216E+02 0.456E+02 0.131E+02 0.253E+00 0.758E+00 0.306E-01 0.900E-04 -.986E-04 -.246E-04 0.431E+02 0.222E+02 -.249E+02 -.440E+02 -.208E+02 0.252E+02 0.907E+00 -.184E+01 -.155E+00 -.360E-05 0.156E-03 -.123E-03 0.652E+02 -.216E+02 -.532E+02 -.772E+02 0.213E+02 0.601E+02 0.121E+02 0.762E+00 -.693E+01 -.272E-03 0.295E-04 0.381E-04 0.118E+02 -.228E+03 0.332E+03 -.667E+01 0.253E+03 -.374E+03 -.512E+01 -.251E+02 0.428E+02 0.112E-04 -.430E-04 0.165E-03 -.171E+03 -.220E+03 -.296E+03 0.198E+03 0.245E+03 0.329E+03 -.272E+02 -.249E+02 -.336E+02 0.967E-06 -.154E-03 -.397E-03 0.371E+03 -.120E+03 -.117E+03 -.419E+03 0.119E+03 0.131E+03 0.481E+02 0.116E+01 -.137E+02 0.208E-03 -.495E-03 -.155E-03 0.366E+03 0.612E+02 -.188E+03 -.411E+03 -.541E+02 0.209E+03 0.445E+02 -.716E+01 -.209E+02 0.542E-04 0.444E-03 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2.86929 4.26128 5.41237 0.018197 -0.474766 0.155586 3.52183 5.85478 5.30196 0.101604 0.427096 -0.020163 3.15253 8.29613 4.08407 -0.025704 -0.119759 0.015222 3.85626 8.29241 6.52289 -0.053200 -0.094409 0.010655 1.46932 7.45955 5.88266 0.088057 0.021793 -0.003806 1.44583 4.50722 6.07674 0.087932 -0.024648 -0.086469 3.70407 3.24746 6.32710 -0.193815 0.516048 -0.301547 4.88158 5.95591 4.80322 -0.168020 -0.150721 0.095015 2.67939 3.54620 3.99961 -0.055034 0.182903 0.187666 5.27667 3.44873 3.86689 0.123817 -0.147592 -0.068758 6.39274 3.35335 4.74559 0.096754 -0.002318 -0.008337 ----------------------------------------------------------------------------------- total drift: 0.032292 0.023805 0.002137 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6677249066 eV energy without entropy= -59.6793212788 energy(sigma->0) = -59.67159036 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.949 0.504 2.077 2 0.621 0.941 0.493 2.055 3 0.977 2.090 0.019 3.086 4 1.475 3.748 0.006 5.229 5 1.475 3.748 0.006 5.229 6 1.475 3.747 0.006 5.229 7 1.475 3.747 0.006 5.228 8 1.475 3.742 0.006 5.223 9 1.492 3.637 0.010 5.139 10 1.475 3.745 0.006 5.226 11 1.510 3.541 0.011 5.062 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.17 1.08 53.84 total amount of memory used by VASP MPI-rank0 241673. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1625. 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): 173.182 User time (sec): 171.614 System time (sec): 1.568 Elapsed time (sec): 173.547 Maximum memory used (kb): 903500. Average memory used (kb): N/A Minor page faults: 164322 Major page faults: 0 Voluntary context switches: 5267