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 2024.09.30 09:59:38 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.474 0.212 0.494- 6 1.64 5 1.64 2 0.581 0.453 0.431- 8 1.63 6 1.64 3 0.318 0.355 0.663- 5 1.64 7 1.64 4 0.359 0.579 0.519- 7 1.64 8 1.65 5 0.334 0.214 0.580- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.610 0.293 0.453- 12 1.49 11 1.49 1 1.64 2 1.64 7 0.296 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.64 8 0.505 0.597 0.443- 16 1.49 17 1.49 2 1.63 4 1.65 9 0.336 0.105 0.679- 5 1.48 10 0.223 0.201 0.483- 5 1.48 11 0.663 0.239 0.325- 6 1.49 12 0.709 0.279 0.564- 6 1.49 13 0.151 0.547 0.660- 7 1.49 14 0.367 0.577 0.773- 7 1.49 15 0.319 0.912 0.469- 18 0.75 16 0.478 0.650 0.307- 8 1.49 17 0.591 0.689 0.521- 8 1.49 18 0.294 0.854 0.509- 15 0.75 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) 0.474419500 0.212050260 0.493870570 0.580586350 0.452888960 0.430964410 0.318460560 0.354574360 0.663287060 0.359017060 0.579003010 0.518505740 0.334491940 0.214110980 0.579885430 0.610492170 0.293438630 0.453434440 0.296217280 0.517102420 0.657315700 0.504645920 0.596872510 0.442912910 0.336162140 0.104806340 0.679259630 0.223152400 0.201058800 0.483158580 0.663342510 0.239078150 0.325158360 0.709270130 0.278822600 0.563967410 0.150602910 0.547348010 0.659849830 0.367268740 0.577139120 0.773489140 0.318692830 0.912169590 0.468872990 0.478093190 0.649979920 0.306723330 0.591313430 0.688514680 0.521464540 0.293857090 0.853559460 0.508937720 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.47441950 0.21205026 0.49387057 0.58058635 0.45288896 0.43096441 0.31846056 0.35457436 0.66328706 0.35901706 0.57900301 0.51850574 0.33449194 0.21411098 0.57988543 0.61049217 0.29343863 0.45343444 0.29621728 0.51710242 0.65731570 0.50464592 0.59687251 0.44291291 0.33616214 0.10480634 0.67925963 0.22315240 0.20105880 0.48315858 0.66334251 0.23907815 0.32515836 0.70927013 0.27882260 0.56396741 0.15060291 0.54734801 0.65984983 0.36726874 0.57713912 0.77348914 0.31869283 0.91216959 0.46887299 0.47809319 0.64997992 0.30672333 0.59131343 0.68851468 0.52146454 0.29385709 0.85355946 0.50893772 position of ions in cartesian coordinates (Angst): 4.74419500 2.12050260 4.93870570 5.80586350 4.52888960 4.30964410 3.18460560 3.54574360 6.63287060 3.59017060 5.79003010 5.18505740 3.34491940 2.14110980 5.79885430 6.10492170 2.93438630 4.53434440 2.96217280 5.17102420 6.57315700 5.04645920 5.96872510 4.42912910 3.36162140 1.04806340 6.79259630 2.23152400 2.01058800 4.83158580 6.63342510 2.39078150 3.25158360 7.09270130 2.78822600 5.63967410 1.50602910 5.47348010 6.59849830 3.67268740 5.77139120 7.73489140 3.18692830 9.12169590 4.68872990 4.78093190 6.49979920 3.06723330 5.91313430 6.88514680 5.21464540 2.93857090 8.53559460 5.08937720 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4064 (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 : 624 total energy-change (2. order) : 0.3753379E+03 (-0.1428925E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -2881.83994113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14818318 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00098010 eigenvalues EBANDS = -267.47634362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.33794086 eV energy without entropy = 375.33696076 energy(sigma->0) = 375.33761416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3716361E+03 (-0.3602170E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -2881.83994113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14818318 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00916206 eigenvalues EBANDS = -639.12066697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.70179946 eV energy without entropy = 3.69263740 energy(sigma->0) = 3.69874544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1001542E+03 (-0.9980159E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -2881.83994113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14818318 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01374944 eigenvalues EBANDS = -739.27949530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.45244149 eV energy without entropy = -96.46619093 energy(sigma->0) = -96.45702464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4805580E+01 (-0.4794439E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -2881.83994113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14818318 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01673910 eigenvalues EBANDS = -744.08806459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25802112 eV energy without entropy = -101.27476021 energy(sigma->0) = -101.26360082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9510185E-01 (-0.9506308E-01) number of electron 50.0000102 magnetization augmentation part 2.7048372 magnetization Broyden mixing: rms(total) = 0.22799E+01 rms(broyden)= 0.22790E+01 rms(prec ) = 0.27819E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -2881.83994113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14818318 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01651110 eigenvalues EBANDS = -744.18293844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35312297 eV energy without entropy = -101.36963406 energy(sigma->0) = -101.35862667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8694206E+01 (-0.3084941E+01) number of electron 50.0000086 magnetization augmentation part 2.1388832 magnetization Broyden mixing: rms(total) = 0.11953E+01 rms(broyden)= 0.11950E+01 rms(prec ) = 0.13274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 1.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -2983.94058525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99291235 PAW double counting = 3171.04942205 -3109.45306203 entropy T*S EENTRO = 0.01801620 eigenvalues EBANDS = -638.74101566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65891682 eV energy without entropy = -92.67693302 energy(sigma->0) = -92.66492222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8747847E+00 (-0.1713509E+00) number of electron 50.0000084 magnetization augmentation part 2.0516631 magnetization Broyden mixing: rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00 rms(prec ) = 0.58305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.1133 1.4444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3010.69906860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20070381 PAW double counting = 4916.57649230 -4855.11752220 entropy T*S EENTRO = 0.01574380 eigenvalues EBANDS = -613.17587677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78413213 eV energy without entropy = -91.79987593 energy(sigma->0) = -91.78938006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3741402E+00 (-0.5405824E-01) number of electron 50.0000084 magnetization augmentation part 2.0702074 magnetization Broyden mixing: rms(total) = 0.16270E+00 rms(broyden)= 0.16268E+00 rms(prec ) = 0.22139E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.1932 1.1137 1.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3026.31694652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50386667 PAW double counting = 5696.32767896 -5634.88362969 entropy T*S EENTRO = 0.01403941 eigenvalues EBANDS = -598.47039633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40999197 eV energy without entropy = -91.42403138 energy(sigma->0) = -91.41467177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8157569E-01 (-0.1300488E-01) number of electron 50.0000084 magnetization augmentation part 2.0727525 magnetization Broyden mixing: rms(total) = 0.42178E-01 rms(broyden)= 0.42157E-01 rms(prec ) = 0.85058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 2.4486 1.0995 1.0995 1.6808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3042.00568219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50230183 PAW double counting = 5998.71232979 -5937.32274213 entropy T*S EENTRO = 0.01382434 eigenvalues EBANDS = -583.64384346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32841627 eV energy without entropy = -91.34224062 energy(sigma->0) = -91.33302439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) : 0.8509984E-02 (-0.4504312E-02) number of electron 50.0000084 magnetization augmentation part 2.0620361 magnetization Broyden mixing: rms(total) = 0.30385E-01 rms(broyden)= 0.30373E-01 rms(prec ) = 0.53138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 2.5043 2.5043 0.9580 1.1730 1.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3051.99578739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89572009 PAW double counting = 6014.35141967 -5952.97710760 entropy T*S EENTRO = 0.01414667 eigenvalues EBANDS = -574.02369327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31990629 eV energy without entropy = -91.33405296 energy(sigma->0) = -91.32462185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4939205E-02 (-0.1458413E-02) number of electron 50.0000084 magnetization augmentation part 2.0702369 magnetization Broyden mixing: rms(total) = 0.15878E-01 rms(broyden)= 0.15868E-01 rms(prec ) = 0.30622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6736 2.8419 1.9735 1.9735 0.9453 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3053.11686473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78982154 PAW double counting = 5928.09624471 -5866.67105045 entropy T*S EENTRO = 0.01414061 eigenvalues EBANDS = -572.85253271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32484549 eV energy without entropy = -91.33898610 energy(sigma->0) = -91.32955903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2745965E-02 (-0.2909674E-03) number of electron 50.0000084 magnetization augmentation part 2.0696416 magnetization Broyden mixing: rms(total) = 0.10491E-01 rms(broyden)= 0.10491E-01 rms(prec ) = 0.18726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8453 3.9119 2.5438 2.1300 1.1665 1.1665 0.9377 1.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3056.25195467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90216495 PAW double counting = 5952.13443707 -5890.71045008 entropy T*S EENTRO = 0.01410590 eigenvalues EBANDS = -569.83129016 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32759146 eV energy without entropy = -91.34169736 energy(sigma->0) = -91.33229343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3938519E-02 (-0.2595313E-03) number of electron 50.0000084 magnetization augmentation part 2.0660266 magnetization Broyden mixing: rms(total) = 0.57946E-02 rms(broyden)= 0.57892E-02 rms(prec ) = 0.95474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8243 4.1750 2.4205 2.2909 1.4000 0.9668 1.0613 1.1402 1.1402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.17966934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92989522 PAW double counting = 5955.28773488 -5893.86654916 entropy T*S EENTRO = 0.01416254 eigenvalues EBANDS = -567.93249965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33152998 eV energy without entropy = -91.34569252 energy(sigma->0) = -91.33625083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3450038E-02 (-0.1071739E-03) number of electron 50.0000084 magnetization augmentation part 2.0682289 magnetization Broyden mixing: rms(total) = 0.33216E-02 rms(broyden)= 0.33187E-02 rms(prec ) = 0.54530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 5.7597 2.6845 2.4442 1.7537 1.1174 1.1174 0.9154 1.0106 1.0106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.26713543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91090767 PAW double counting = 5952.98858282 -5891.56369831 entropy T*S EENTRO = 0.01423325 eigenvalues EBANDS = -567.83326555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33498002 eV energy without entropy = -91.34921326 energy(sigma->0) = -91.33972443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1274387E-02 (-0.2004922E-04) number of electron 50.0000084 magnetization augmentation part 2.0676839 magnetization Broyden mixing: rms(total) = 0.21860E-02 rms(broyden)= 0.21854E-02 rms(prec ) = 0.35154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9290 6.0430 2.7543 2.1261 2.1261 1.1491 1.1491 0.9607 0.9607 1.0106 1.0106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.54061518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91788753 PAW double counting = 5956.20310970 -5894.78110080 entropy T*S EENTRO = 0.01422812 eigenvalues EBANDS = -567.56515931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33625440 eV energy without entropy = -91.35048252 energy(sigma->0) = -91.34099711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.8737172E-03 (-0.1463243E-04) number of electron 50.0000084 magnetization augmentation part 2.0676702 magnetization Broyden mixing: rms(total) = 0.11374E-02 rms(broyden)= 0.11361E-02 rms(prec ) = 0.19966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0373 6.8947 3.2918 2.5311 2.0003 1.4495 1.1488 1.1488 0.9597 0.9597 1.0129 1.0129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.45667765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91018615 PAW double counting = 5953.15500385 -5891.73153182 entropy T*S EENTRO = 0.01417937 eigenvalues EBANDS = -567.64368356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33712812 eV energy without entropy = -91.35130750 energy(sigma->0) = -91.34185458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5614929E-03 (-0.6321172E-05) number of electron 50.0000084 magnetization augmentation part 2.0673402 magnetization Broyden mixing: rms(total) = 0.12381E-02 rms(broyden)= 0.12377E-02 rms(prec ) = 0.16330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9753 7.0586 3.4137 2.5531 2.1155 1.6573 1.1397 1.1397 0.9411 0.9411 0.9407 0.9407 0.8626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.50375142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91310784 PAW double counting = 5955.02350922 -5893.60084347 entropy T*S EENTRO = 0.01418244 eigenvalues EBANDS = -567.59928976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33768961 eV energy without entropy = -91.35187206 energy(sigma->0) = -91.34241710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1194264E-03 (-0.8544701E-06) number of electron 50.0000084 magnetization augmentation part 2.0673739 magnetization Broyden mixing: rms(total) = 0.67389E-03 rms(broyden)= 0.67384E-03 rms(prec ) = 0.93519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1034 7.4514 4.2410 2.5977 2.5977 1.8426 1.0982 1.0982 1.1561 1.1561 1.1881 0.9790 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.47466711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91147975 PAW double counting = 5953.73462130 -5892.31162913 entropy T*S EENTRO = 0.01419364 eigenvalues EBANDS = -567.62720302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33780904 eV energy without entropy = -91.35200268 energy(sigma->0) = -91.34254025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 545 total energy-change (2. order) :-0.1529825E-03 (-0.3996365E-05) number of electron 50.0000084 magnetization augmentation part 2.0674189 magnetization Broyden mixing: rms(total) = 0.64171E-03 rms(broyden)= 0.64084E-03 rms(prec ) = 0.82629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0270 7.5547 4.3992 2.5746 2.5746 1.8528 1.1113 1.1113 1.1564 1.1564 1.2384 0.9535 0.9515 0.9515 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.43858878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91006904 PAW double counting = 5952.53468667 -5891.11162465 entropy T*S EENTRO = 0.01421194 eigenvalues EBANDS = -567.66211179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33796202 eV energy without entropy = -91.35217397 energy(sigma->0) = -91.34269934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6973167E-05 (-0.3288232E-06) number of electron 50.0000084 magnetization augmentation part 2.0674189 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.78024434 -Hartree energ DENC = -3058.45333639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91090734 PAW double counting = 5953.00073656 -5891.57781065 entropy T*S EENTRO = 0.01420233 eigenvalues EBANDS = -567.64806372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33796900 eV energy without entropy = -91.35217133 energy(sigma->0) = -91.34270311 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7360 2 -79.7524 3 -79.7340 4 -79.7197 5 -93.1310 6 -93.1456 7 -93.1531 8 -93.1463 9 -39.7143 10 -39.6843 11 -39.6409 12 -39.6064 13 -39.7247 14 -39.6743 15 -40.4350 16 -39.6820 17 -39.6635 18 -40.4419 E-fermi : -5.6951 XC(G=0): -2.5846 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3576 2.00000 2 -23.8284 2.00000 3 -23.8190 2.00000 4 -23.2718 2.00000 5 -14.3358 2.00000 6 -13.1878 2.00000 7 -13.0126 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0.5000 band No. band energies occupation 1 -24.3581 2.00000 2 -23.8288 2.00000 3 -23.8195 2.00000 4 -23.2723 2.00000 5 -14.3359 2.00000 6 -13.1881 2.00000 7 -13.0128 2.00000 8 -11.1185 2.00000 9 -10.2850 2.00000 10 -9.6227 2.00000 11 -9.3246 2.00000 12 -9.2351 2.00000 13 -9.1662 2.00000 14 -9.0884 2.00000 15 -8.7585 2.00000 16 -8.6500 2.00000 17 -8.2075 2.00000 18 -7.6149 2.00000 19 -7.5130 2.00000 20 -7.2685 2.00000 21 -7.0831 2.00000 22 -6.8576 2.00000 23 -6.1927 2.00244 24 -6.1609 2.00481 25 -5.8606 1.99358 26 0.2579 0.00000 27 0.4941 0.00000 28 0.5318 0.00000 29 0.6961 0.00000 30 0.7605 0.00000 31 0.7926 0.00000 32 1.3443 0.00000 33 1.5127 0.00000 34 1.7203 0.00000 35 1.7982 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3580 2.00000 2 -23.8290 2.00000 3 -23.8195 2.00000 4 -23.2722 2.00000 5 -14.3354 2.00000 6 -13.1882 2.00000 7 -13.0146 2.00000 8 -11.1171 2.00000 9 -10.2426 2.00000 10 -9.6293 2.00000 11 -9.4885 2.00000 12 -9.2705 2.00000 13 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 241.81058 1290.69726 -440.72969 -82.37273 -85.64234 -688.17538 Hartree 916.60448 1723.64868 418.22721 -59.34418 -53.19475 -447.07433 E(xc) -204.66186 -204.01933 -205.03407 -0.02391 -0.12922 -0.59391 Local -1736.03908 -3569.65509 -570.35977 141.30039 133.48042 1112.29567 n-local 15.06380 13.72123 15.50801 0.04621 0.09776 0.64067 augment 7.57604 6.97972 8.08363 0.03676 0.13079 0.73575 Kinetic 749.55939 729.04849 764.00179 0.34932 5.31092 22.20470 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5535894 -2.0459901 -2.7698297 -0.0081391 0.0535704 0.0331709 in kB -4.0913030 -3.2780389 -4.4377584 -0.0130402 0.0858292 0.0531457 external PRESSURE = -3.9357001 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.342E+01 0.788E+01 0.828E+01 -.953E-03 -.412E-03 0.537E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74420 2.12050 4.93871 -0.097334 -0.081086 -0.000713 5.80586 4.52889 4.30964 0.074492 -0.101163 -0.045049 3.18461 3.54574 6.63287 0.004796 0.045329 0.077091 3.59017 5.79003 5.18506 0.054981 0.044021 -0.083301 3.34492 2.14111 5.79885 0.017360 0.079100 -0.008419 6.10492 2.93439 4.53434 0.241395 0.055941 -0.073460 2.96217 5.17102 6.57316 -0.028057 0.022915 0.076537 5.04646 5.96873 4.42913 -0.125803 0.096553 -0.009400 3.36162 1.04806 6.79260 0.029356 -0.103238 0.063702 2.23152 2.01059 4.83159 -0.127416 -0.051335 -0.080458 6.63343 2.39078 3.25158 -0.073372 -0.028691 0.074691 7.09270 2.78823 5.63967 0.016370 0.016275 -0.010787 1.50603 5.47348 6.59850 0.026889 0.006598 -0.043384 3.67269 5.77139 7.73489 -0.013490 -0.028018 0.039545 3.18693 9.12170 4.68873 -0.011831 -0.022777 0.000877 4.78093 6.49980 3.06723 -0.014272 -0.022778 0.011379 5.91313 6.88515 5.21465 0.015387 0.040065 0.048595 2.93857 8.53559 5.08938 0.010550 0.032289 -0.037446 ----------------------------------------------------------------------------------- total drift: -0.019996 -0.013519 0.009693 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3379689967 eV energy without entropy= -91.3521713299 energy(sigma->0) = -91.34270311 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.979 0.005 4.219 2 1.232 2.989 0.004 4.225 3 1.235 2.977 0.005 4.217 4 1.238 2.968 0.005 4.211 5 0.674 0.961 0.309 1.944 6 0.670 0.957 0.312 1.939 7 0.673 0.959 0.307 1.939 8 0.672 0.958 0.309 1.939 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.75 1.26 26.17 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 149.242 User time (sec): 148.486 System time (sec): 0.756 Elapsed time (sec): 149.401 Maximum memory used (kb): 888076. Average memory used (kb): N/A Minor page faults: 147950 Major page faults: 0 Voluntary context switches: 2092