vasp.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 04:12:12 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 0.303 0.746 0.539- 6 1.58 5 1.58 4 1.59 3 1.73 2 0.295 0.427 0.537- 8 1.58 7 1.59 10 1.60 3 1.74 3 0.366 0.585 0.528- 9 1.44 1 1.73 2 1.74 4 0.318 0.825 0.403- 1 1.59 5 0.382 0.825 0.651- 1 1.58 6 0.149 0.738 0.576- 1 1.58 7 0.159 0.463 0.610- 2 1.59 8 0.372 0.321 0.625- 2 1.58 9 0.508 0.597 0.506- 3 1.44 10 0.254 0.362 0.397- 2 1.60 11 0.501 0.355 0.397- 12 1.43 12 0.617 0.330 0.477- 11 1.43 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) 0.302973810 0.745753270 0.539487070 0.294544490 0.426991430 0.537140350 0.366196200 0.584958780 0.527941920 0.318497170 0.824833920 0.402964280 0.382161790 0.825432900 0.651032320 0.149312140 0.737676140 0.576282910 0.158673100 0.462973300 0.610468070 0.371790740 0.320663860 0.625035060 0.508213630 0.597003550 0.505984990 0.253985340 0.362201280 0.397017910 0.500987680 0.354620460 0.397017800 0.617067640 0.329642910 0.476898050 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) 0.30297381 0.74575327 0.53948707 0.29454449 0.42699143 0.53714035 0.36619620 0.58495878 0.52794192 0.31849717 0.82483392 0.40296428 0.38216179 0.82543290 0.65103232 0.14931214 0.73767614 0.57628291 0.15867310 0.46297330 0.61046807 0.37179074 0.32066386 0.62503506 0.50821363 0.59700355 0.50598499 0.25398534 0.36220128 0.39701791 0.50098768 0.35462046 0.39701780 0.61706764 0.32964291 0.47689805 position of ions in cartesian coordinates (Angst): 3.02973810 7.45753270 5.39487070 2.94544490 4.26991430 5.37140350 3.66196200 5.84958780 5.27941920 3.18497170 8.24833920 4.02964280 3.82161790 8.25432900 6.51032320 1.49312140 7.37676140 5.76282910 1.58673100 4.62973300 6.10468070 3.71790740 3.20663860 6.25035060 5.08213630 5.97003550 5.05984990 2.53985340 3.62201280 3.97017910 5.00987680 3.54620460 3.97017800 6.17067640 3.29642910 4.76898050 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2281 Maximum index for augmentation-charges 4062 (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) : 0.8046430E+03 (-0.2579221E+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 = 1776.13417370 -Hartree energ DENC = -7278.12109468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53709042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00344177 eigenvalues EBANDS = -441.72445199 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.64302787 eV energy without entropy = 804.63958611 energy(sigma->0) = 804.64188062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6984062E+03 (-0.6811730E+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 = 1776.13417370 -Hartree energ DENC = -7278.12109468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53709042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00650281 eigenvalues EBANDS = -1140.13375860 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.23678230 eV energy without entropy = 106.23027949 energy(sigma->0) = 106.23461470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1661582E+03 (-0.1657113E+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 = 1776.13417370 -Hartree energ DENC = -7278.12109468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53709042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.28695392 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.92146635 eV energy without entropy = -59.92291583 energy(sigma->0) = -59.92194951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4959250E+01 (-0.4945737E+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 = 1776.13417370 -Hartree energ DENC = -7278.12109468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53709042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01266632 eigenvalues EBANDS = -1311.25742043 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88071601 eV energy without entropy = -64.89338233 energy(sigma->0) = -64.88493812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5744964E-01 (-0.5736048E-01) number of electron 75.9999873 magnetization augmentation part 11.8804131 magnetization Broyden mixing: rms(total) = 0.20576E+01 rms(broyden)= 0.20481E+01 rms(prec ) = 0.23458E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7278.12109468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53709042 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01267794 eigenvalues EBANDS = -1311.31488169 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.93816566 eV energy without entropy = -64.95084359 energy(sigma->0) = -64.94239164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5145410E+01 (-0.1775742E+01) number of electron 75.9999881 magnetization augmentation part 11.2008284 magnetization Broyden mixing: rms(total) = 0.10861E+01 rms(broyden)= 0.10853E+01 rms(prec ) = 0.11472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 1.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7364.43303795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37592017 PAW double counting = 6513.57520470 -6527.67423280 entropy T*S EENTRO = 0.01159613 eigenvalues EBANDS = -1223.51488323 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.79275549 eV energy without entropy = -59.80435162 energy(sigma->0) = -59.79662087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2650630E+00 (-0.1203935E+00) number of electron 75.9999880 magnetization augmentation part 11.1524692 magnetization Broyden mixing: rms(total) = 0.41968E+00 rms(broyden)= 0.41962E+00 rms(prec ) = 0.45387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 1.0963 1.7372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7379.11891010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44419067 PAW double counting = 8006.79531182 -8019.86758481 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1210.65897384 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52769245 eV energy without entropy = -59.53928877 energy(sigma->0) = -59.53155789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1815214E-01 (-0.1655911E-01) number of electron 75.9999881 magnetization augmentation part 11.1568995 magnetization Broyden mixing: rms(total) = 0.12940E+00 rms(broyden)= 0.12937E+00 rms(prec ) = 0.14572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5194 2.3196 1.1193 1.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7385.52340539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89139733 PAW double counting = 8803.99506672 -8816.43901727 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1205.31185552 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50954031 eV energy without entropy = -59.52113664 energy(sigma->0) = -59.51340575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.6567786E-02 (-0.2287777E-02) number of electron 75.9999881 magnetization augmentation part 11.1556204 magnetization Broyden mixing: rms(total) = 0.34579E-01 rms(broyden)= 0.34494E-01 rms(prec ) = 0.41544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 2.3880 1.4364 1.0138 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7389.94291239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16923030 PAW double counting = 9097.35167409 -9109.54929496 entropy T*S EENTRO = 0.01159674 eigenvalues EBANDS = -1201.42307934 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51610809 eV energy without entropy = -59.52770483 energy(sigma->0) = -59.51997367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1942909E-02 (-0.5481375E-03) number of electron 75.9999881 magnetization augmentation part 11.1535980 magnetization Broyden mixing: rms(total) = 0.17931E-01 rms(broyden)= 0.17926E-01 rms(prec ) = 0.23246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 2.4059 1.7651 1.0135 1.0135 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7391.09269560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21819185 PAW double counting = 9089.86289330 -9102.03603590 entropy T*S EENTRO = 0.01159728 eigenvalues EBANDS = -1200.34867942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51805100 eV energy without entropy = -59.52964828 energy(sigma->0) = -59.52191676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1591931E-02 (-0.1284807E-03) number of electron 75.9999881 magnetization augmentation part 11.1545178 magnetization Broyden mixing: rms(total) = 0.67161E-02 rms(broyden)= 0.67044E-02 rms(prec ) = 0.11720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 2.3997 2.1093 1.1290 0.9819 1.0024 1.0024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7391.68881525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22913759 PAW double counting = 9069.14078883 -9081.30265631 entropy T*S EENTRO = 0.01159791 eigenvalues EBANDS = -1199.77637319 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51964293 eV energy without entropy = -59.53124084 energy(sigma->0) = -59.52350890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1278065E-02 (-0.2284451E-04) number of electron 75.9999881 magnetization augmentation part 11.1541531 magnetization Broyden mixing: rms(total) = 0.29495E-02 rms(broyden)= 0.29471E-02 rms(prec ) = 0.71956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 2.6959 2.4924 1.4348 1.0878 0.9382 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7392.23906803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24368667 PAW double counting = 9059.96833622 -9072.13022109 entropy T*S EENTRO = 0.01159883 eigenvalues EBANDS = -1199.24193109 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52092100 eV energy without entropy = -59.53251982 energy(sigma->0) = -59.52478727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1349474E-02 (-0.1729101E-04) number of electron 75.9999881 magnetization augmentation part 11.1539151 magnetization Broyden mixing: rms(total) = 0.22195E-02 rms(broyden)= 0.22184E-02 rms(prec ) = 0.44804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 2.8493 2.4190 1.7293 0.9929 0.9929 1.1475 0.9576 0.8576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7392.78395821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25368139 PAW double counting = 9052.43435349 -9064.59612265 entropy T*S EENTRO = 0.01159987 eigenvalues EBANDS = -1198.70850186 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52227047 eV energy without entropy = -59.53387034 energy(sigma->0) = -59.52613710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7491499E-03 (-0.8558813E-05) number of electron 75.9999881 magnetization augmentation part 11.1539188 magnetization Broyden mixing: rms(total) = 0.14296E-02 rms(broyden)= 0.14288E-02 rms(prec ) = 0.29807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 2.9744 2.3554 2.2042 1.2097 0.9724 0.9724 1.0643 1.0643 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7393.02943494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25582778 PAW double counting = 9055.37011913 -9067.53070238 entropy T*S EENTRO = 0.01160052 eigenvalues EBANDS = -1198.46710721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52301962 eV energy without entropy = -59.53462014 energy(sigma->0) = -59.52688646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5899763E-03 (-0.5595680E-05) number of electron 75.9999881 magnetization augmentation part 11.1538995 magnetization Broyden mixing: rms(total) = 0.72234E-03 rms(broyden)= 0.72048E-03 rms(prec ) = 0.14895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 4.1300 2.6369 2.3445 1.6154 0.9680 0.9680 1.0603 1.0603 0.9930 0.8286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7393.28831685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25749735 PAW double counting = 9058.59110892 -9070.75117783 entropy T*S EENTRO = 0.01160127 eigenvalues EBANDS = -1198.21099995 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52360960 eV energy without entropy = -59.53521087 energy(sigma->0) = -59.52747669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1653125E-03 (-0.1638690E-05) number of electron 75.9999881 magnetization augmentation part 11.1539278 magnetization Broyden mixing: rms(total) = 0.48846E-03 rms(broyden)= 0.48826E-03 rms(prec ) = 0.93557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7234 4.8863 2.7352 2.3819 1.8726 0.9657 0.9657 1.1461 1.1461 1.0715 0.8409 0.9453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7393.39448067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25759100 PAW double counting = 9058.41167331 -9070.57177616 entropy T*S EENTRO = 0.01160157 eigenvalues EBANDS = -1198.10506144 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52377491 eV energy without entropy = -59.53537648 energy(sigma->0) = -59.52764210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1356619E-03 (-0.1035639E-05) number of electron 75.9999881 magnetization augmentation part 11.1539127 magnetization Broyden mixing: rms(total) = 0.25763E-03 rms(broyden)= 0.25734E-03 rms(prec ) = 0.52468E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7977 5.7457 2.7675 2.2641 2.2641 1.4313 0.9631 0.9631 1.2189 1.0638 1.0638 0.8455 0.9815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7393.43602936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25757340 PAW double counting = 9058.22379375 -9070.38423023 entropy T*S EENTRO = 0.01160161 eigenvalues EBANDS = -1198.06329723 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52391057 eV energy without entropy = -59.53551218 energy(sigma->0) = -59.52777777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.7318871E-04 (-0.4246727E-06) number of electron 75.9999881 magnetization augmentation part 11.1539113 magnetization Broyden mixing: rms(total) = 0.14262E-03 rms(broyden)= 0.14253E-03 rms(prec ) = 0.29352E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9383 6.7445 3.1656 2.8033 2.4657 1.7388 1.2344 1.2344 0.9643 0.9643 1.0855 1.0388 0.8596 0.8983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7393.45097427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25752911 PAW double counting = 9057.83555177 -9069.99613850 entropy T*S EENTRO = 0.01160161 eigenvalues EBANDS = -1198.04823098 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52398376 eV energy without entropy = -59.53558537 energy(sigma->0) = -59.52785096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.4559138E-04 (-0.3288037E-06) number of electron 75.9999881 magnetization augmentation part 11.1539144 magnetization Broyden mixing: rms(total) = 0.11363E-03 rms(broyden)= 0.11355E-03 rms(prec ) = 0.15658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9127 7.0081 3.5689 2.5991 2.3321 1.8706 1.2587 1.2587 0.9676 0.9676 1.0909 1.0909 1.0279 0.8686 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7393.45794747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25744973 PAW double counting = 9057.73731635 -9069.89783931 entropy T*S EENTRO = 0.01160159 eigenvalues EBANDS = -1198.04128772 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52402935 eV energy without entropy = -59.53563094 energy(sigma->0) = -59.52789655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8151254E-05 (-0.6871151E-07) number of electron 75.9999881 magnetization augmentation part 11.1539144 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1776.13417370 -Hartree energ DENC = -7393.45930072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25746137 PAW double counting = 9057.95789894 -9070.11839905 entropy T*S EENTRO = 0.01160159 eigenvalues EBANDS = -1198.03997713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52403750 eV energy without entropy = -59.53563909 energy(sigma->0) = -59.52790470 -------------------------------------------------------------------------------------------------------- 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 -95.6360 2 -95.7515 3 -75.1312 4 -85.6163 5 -85.6108 6 -85.7546 7 -85.6123 8 -85.7796 9 -86.1562 10 -85.7255 11 -87.7579 12 -87.4538 E-fermi : -6.3944 XC(G=0): -2.1868 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.3262 2.00000 2 -30.5752 2.00000 3 -30.3576 2.00000 4 -30.2866 2.00000 5 -29.7280 2.00000 6 -29.6860 2.00000 7 -29.5962 2.00000 8 -29.5701 2.00000 9 -27.3380 2.00000 10 -20.6476 2.00000 11 -14.9676 2.00000 12 -14.6163 2.00000 13 -13.9547 2.00000 14 -13.0110 2.00000 15 -12.6916 2.00000 16 -12.4140 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142.61305 157.39327 152.09463 1.56196 1.27686 -5.07435 Kinetic 1570.30521 1656.65329 1643.27405 7.83642 6.38845 -22.38051 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5675685 -11.6799522 -11.1057841 -0.4809773 0.1361714 -0.2839823 in kB -15.3289414 -18.7133546 -17.7934356 -0.7706110 0.2181707 -0.4549901 external PRESSURE = -17.2785772 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 ----------------------------------------------------------------------------------------------- 0.194E+02 -.539E+02 -.401E+01 -.192E+02 0.528E+02 0.418E+01 -.217E-01 0.106E+01 -.140E+00 0.570E-04 -.821E-04 -.835E-04 0.404E+02 0.252E+02 -.174E+02 -.423E+02 -.235E+02 0.190E+02 0.171E+01 -.151E+01 -.167E+01 -.360E-04 0.890E-04 -.125E-03 0.559E+02 -.296E+02 -.201E+02 -.689E+02 0.283E+02 0.236E+02 0.130E+02 0.122E+01 -.337E+01 -.350E-03 0.469E-04 0.620E-04 0.479E+01 -.230E+03 0.339E+03 0.314E-01 0.254E+03 -.381E+03 -.476E+01 -.248E+02 0.428E+02 -.440E-04 -.737E-04 0.303E-03 -.152E+03 -.237E+03 -.303E+03 0.177E+03 0.262E+03 0.338E+03 -.251E+02 -.249E+02 -.352E+02 -.741E-04 -.290E-03 -.457E-03 0.383E+03 -.129E+03 -.961E+02 -.432E+03 0.126E+03 0.108E+03 0.489E+02 0.231E+01 -.119E+02 0.440E-03 -.547E-03 -.299E-03 0.371E+03 0.575E+02 -.218E+03 -.414E+03 -.468E+02 0.241E+03 0.423E+02 -.109E+02 -.231E+02 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-0.014534 0.029693 2.94544 4.26991 5.37140 -0.193483 0.246595 -0.029744 3.66196 5.84959 5.27942 -0.049447 -0.107416 0.079488 3.18497 8.24834 4.02964 0.065531 0.012082 -0.029726 3.82162 8.25433 6.51032 0.015246 0.095421 0.026321 1.49312 7.37676 5.76283 -0.011424 -0.001497 0.001838 1.58673 4.62973 6.10468 -0.263840 -0.107799 0.044109 3.71791 3.20664 6.25035 0.088885 0.060039 0.038730 5.08214 5.97004 5.05985 -0.187216 -0.074265 -0.034288 2.53985 3.62201 3.97018 0.083768 0.062103 0.112003 5.00988 3.54620 3.97018 0.322429 -0.178623 -0.129722 6.17068 3.29643 4.76898 0.032128 0.007895 -0.108703 ----------------------------------------------------------------------------------- total drift: -0.003042 0.011255 -0.002738 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5240375020 eV energy without entropy= -59.5356390946 energy(sigma->0) = -59.52790470 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.957 0.510 2.094 2 0.623 0.947 0.502 2.072 3 0.974 2.095 0.020 3.089 4 1.475 3.749 0.006 5.230 5 1.475 3.750 0.006 5.231 6 1.475 3.749 0.006 5.231 7 1.475 3.752 0.006 5.233 8 1.475 3.750 0.006 5.232 9 1.492 3.639 0.010 5.141 10 1.476 3.745 0.006 5.226 11 1.510 3.542 0.010 5.063 12 1.511 3.531 0.010 5.052 -------------------------------------------------- tot 15.59 37.21 1.10 53.89 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 172.493 User time (sec): 171.673 System time (sec): 0.820 Elapsed time (sec): 172.677 Maximum memory used (kb): 904096. Average memory used (kb): N/A Minor page faults: 157466 Major page faults: 0 Voluntary context switches: 3004