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 10:05:12 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 = 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 1.65 8 1.65 5 0.334 0.214 0.580- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.611 0.293 0.453- 12 1.49 11 1.49 1 1.64 2 1.64 7 0.296 0.517 0.658- 13 1.49 14 1.49 3 1.64 4 1.65 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 0.710 0.279 0.564- 6 1.49 13 0.151 0.548 0.660- 7 1.49 14 0.367 0.577 0.774- 7 1.49 15 0.319 0.913 0.469- 18 0.76 16 0.478 0.649 0.306- 8 1.49 17 0.591 0.689 0.522- 8 1.49 18 0.293 0.853 0.508- 15 0.76 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) 0.474223340 0.212317500 0.493974290 0.581011890 0.452832350 0.430822640 0.318478420 0.354537420 0.663100200 0.359378430 0.578925230 0.518629480 0.334320200 0.214084830 0.579877010 0.610634590 0.293284740 0.453376250 0.296203140 0.517005650 0.657567490 0.504729320 0.596920490 0.443005510 0.336125910 0.104721900 0.679071720 0.222962910 0.200925640 0.483304820 0.663214380 0.238514830 0.325092240 0.709524300 0.279126590 0.563987890 0.150730660 0.547569160 0.659681350 0.367244120 0.577196420 0.773734750 0.318765880 0.912648480 0.469205620 0.478093940 0.649485030 0.306375910 0.591317450 0.688980980 0.521831730 0.293127270 0.853440550 0.508418890 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) 0.47422334 0.21231750 0.49397429 0.58101189 0.45283235 0.43082264 0.31847842 0.35453742 0.66310020 0.35937843 0.57892523 0.51862948 0.33432020 0.21408483 0.57987701 0.61063459 0.29328474 0.45337625 0.29620314 0.51700565 0.65756749 0.50472932 0.59692049 0.44300551 0.33612591 0.10472190 0.67907172 0.22296291 0.20092564 0.48330482 0.66321438 0.23851483 0.32509224 0.70952430 0.27912659 0.56398789 0.15073066 0.54756916 0.65968135 0.36724412 0.57719642 0.77373475 0.31876588 0.91264848 0.46920562 0.47809394 0.64948503 0.30637591 0.59131745 0.68898098 0.52183173 0.29312727 0.85344055 0.50841889 position of ions in cartesian coordinates (Angst): 4.74223340 2.12317500 4.93974290 5.81011890 4.52832350 4.30822640 3.18478420 3.54537420 6.63100200 3.59378430 5.78925230 5.18629480 3.34320200 2.14084830 5.79877010 6.10634590 2.93284740 4.53376250 2.96203140 5.17005650 6.57567490 5.04729320 5.96920490 4.43005510 3.36125910 1.04721900 6.79071720 2.22962910 2.00925640 4.83304820 6.63214380 2.38514830 3.25092240 7.09524300 2.79126590 5.63987890 1.50730660 5.47569160 6.59681350 3.67244120 5.77196420 7.73734750 3.18765880 9.12648480 4.69205620 4.78093940 6.49485030 3.06375910 5.91317450 6.88980980 5.21831730 2.93127270 8.53440550 5.08418890 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1346 Maximum index for augmentation-charges 4065 (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) : 0.3751783E+03 (-0.1428799E+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 = 1090.95706504 -Hartree energ DENC = -2881.25834622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13583166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00170774 eigenvalues EBANDS = -267.38275820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.17831801 eV energy without entropy = 375.17661027 energy(sigma->0) = 375.17774876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3714914E+03 (-0.3600504E+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 = 1090.95706504 -Hartree energ DENC = -2881.25834622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13583166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00929623 eigenvalues EBANDS = -638.88176057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.68690413 eV energy without entropy = 3.67760790 energy(sigma->0) = 3.68380539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1001318E+03 (-0.9977780E+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 = 1090.95706504 -Hartree energ DENC = -2881.25834622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13583166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01361717 eigenvalues EBANDS = -739.01785017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.44486453 eV energy without entropy = -96.45848170 energy(sigma->0) = -96.44940359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4804662E+01 (-0.4793489E+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 = 1090.95706504 -Hartree energ DENC = -2881.25834622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13583166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01632334 eigenvalues EBANDS = -743.82521853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24952672 eV energy without entropy = -101.26585006 energy(sigma->0) = -101.25496783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9518061E-01 (-0.9514138E-01) number of electron 50.0000107 magnetization augmentation part 2.7050048 magnetization Broyden mixing: rms(total) = 0.22782E+01 rms(broyden)= 0.22773E+01 rms(prec ) = 0.27803E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -2881.25834622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13583166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01610820 eigenvalues EBANDS = -743.92018400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34470733 eV energy without entropy = -101.36081553 energy(sigma->0) = -101.35007673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8689452E+01 (-0.3087182E+01) number of electron 50.0000091 magnetization augmentation part 2.1388845 magnetization Broyden mixing: rms(total) = 0.11941E+01 rms(broyden)= 0.11937E+01 rms(prec ) = 0.13260E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 1.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -2983.37996086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97731823 PAW double counting = 3169.04025822 -3107.44321675 entropy T*S EENTRO = 0.01747691 eigenvalues EBANDS = -638.45934771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65525574 eV energy without entropy = -92.67273265 energy(sigma->0) = -92.66108138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8704382E+00 (-0.1712584E+00) number of electron 50.0000089 magnetization augmentation part 2.0516404 magnetization Broyden mixing: rms(total) = 0.47963E+00 rms(broyden)= 0.47957E+00 rms(prec ) = 0.58289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.1140 1.4423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3010.09841768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17944009 PAW double counting = 4910.09414205 -4848.63346091 entropy T*S EENTRO = 0.01536904 eigenvalues EBANDS = -612.93410641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78481758 eV energy without entropy = -91.80018662 energy(sigma->0) = -91.78994059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3736313E+00 (-0.5386226E-01) number of electron 50.0000089 magnetization augmentation part 2.0702356 magnetization Broyden mixing: rms(total) = 0.16286E+00 rms(broyden)= 0.16285E+00 rms(prec ) = 0.22163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.1936 1.1135 1.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3025.69364974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47969966 PAW double counting = 5687.56945346 -5626.12329726 entropy T*S EENTRO = 0.01378968 eigenvalues EBANDS = -598.24939831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41118629 eV energy without entropy = -91.42497597 energy(sigma->0) = -91.41578285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8189424E-01 (-0.1298573E-01) number of electron 50.0000089 magnetization augmentation part 2.0727343 magnetization Broyden mixing: rms(total) = 0.42122E-01 rms(broyden)= 0.42102E-01 rms(prec ) = 0.85045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5804 2.4472 1.0991 1.0991 1.6762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3041.40847800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47933581 PAW double counting = 5989.91119652 -5928.51961518 entropy T*S EENTRO = 0.01359309 eigenvalues EBANDS = -583.39754051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32929205 eV energy without entropy = -91.34288513 energy(sigma->0) = -91.33382307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.8564371E-02 (-0.4452967E-02) number of electron 50.0000088 magnetization augmentation part 2.0620702 magnetization Broyden mixing: rms(total) = 0.30284E-01 rms(broyden)= 0.30273E-01 rms(prec ) = 0.53125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6633 2.5100 2.5100 0.9562 1.1702 1.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3051.37109327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87169844 PAW double counting = 6005.08032433 -5943.70396313 entropy T*S EENTRO = 0.01388707 eigenvalues EBANDS = -573.80379734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32072767 eV energy without entropy = -91.33461475 energy(sigma->0) = -91.32535670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4929625E-02 (-0.1445126E-02) number of electron 50.0000089 magnetization augmentation part 2.0701277 magnetization Broyden mixing: rms(total) = 0.15943E-01 rms(broyden)= 0.15934E-01 rms(prec ) = 0.30539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6732 2.8301 1.9832 1.9832 0.9421 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3052.57550338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76784794 PAW double counting = 5917.72262166 -5856.29592648 entropy T*S EENTRO = 0.01389429 eigenvalues EBANDS = -572.55080756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32565730 eV energy without entropy = -91.33955159 energy(sigma->0) = -91.33028873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2823252E-02 (-0.2818074E-03) number of electron 50.0000089 magnetization augmentation part 2.0696688 magnetization Broyden mixing: rms(total) = 0.10599E-01 rms(broyden)= 0.10599E-01 rms(prec ) = 0.18825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8373 3.8667 2.5293 2.1498 1.1657 1.1657 0.9355 1.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3055.62937800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87765478 PAW double counting = 5942.88380851 -5881.45770670 entropy T*S EENTRO = 0.01385338 eigenvalues EBANDS = -569.60892875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32848055 eV energy without entropy = -91.34233393 energy(sigma->0) = -91.33309835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3850348E-02 (-0.2550165E-03) number of electron 50.0000088 magnetization augmentation part 2.0661116 magnetization Broyden mixing: rms(total) = 0.56432E-02 rms(broyden)= 0.56377E-02 rms(prec ) = 0.94801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8065 4.0831 2.3591 2.3591 0.9574 1.2053 1.2053 1.1413 1.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.56533528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90709145 PAW double counting = 5946.24199103 -5884.81862669 entropy T*S EENTRO = 0.01390500 eigenvalues EBANDS = -567.70357264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33233090 eV energy without entropy = -91.34623589 energy(sigma->0) = -91.33696590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3329404E-02 (-0.1003065E-03) number of electron 50.0000088 magnetization augmentation part 2.0681968 magnetization Broyden mixing: rms(total) = 0.32610E-02 rms(broyden)= 0.32581E-02 rms(prec ) = 0.54910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9729 5.7300 2.6676 2.4323 1.7411 1.1097 1.1097 0.9189 1.0233 1.0233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.67018546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88948341 PAW double counting = 5943.83982958 -5882.41309301 entropy T*S EENTRO = 0.01398274 eigenvalues EBANDS = -567.58789379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33566030 eV energy without entropy = -91.34964304 energy(sigma->0) = -91.34032122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1402974E-02 (-0.2186836E-04) number of electron 50.0000088 magnetization augmentation part 2.0675745 magnetization Broyden mixing: rms(total) = 0.22725E-02 rms(broyden)= 0.22718E-02 rms(prec ) = 0.36222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9194 6.0373 2.7527 2.1242 2.1242 1.1441 1.1441 0.9529 0.9529 0.9806 0.9806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.94616813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89538308 PAW double counting = 5947.08768687 -5885.66392164 entropy T*S EENTRO = 0.01398098 eigenvalues EBANDS = -567.31624068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33706328 eV energy without entropy = -91.35104426 energy(sigma->0) = -91.34172361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.8088752E-03 (-0.1315604E-04) number of electron 50.0000088 magnetization augmentation part 2.0676961 magnetization Broyden mixing: rms(total) = 0.10747E-02 rms(broyden)= 0.10734E-02 rms(prec ) = 0.20233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0271 6.8902 3.2597 2.5300 1.9778 1.3851 1.1522 1.1522 0.9589 0.9589 1.0166 1.0166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.85854031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88726576 PAW double counting = 5943.88254293 -5882.45718817 entropy T*S EENTRO = 0.01393692 eigenvalues EBANDS = -567.39810552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33787215 eV energy without entropy = -91.35180908 energy(sigma->0) = -91.34251779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.6497911E-03 (-0.7452093E-05) number of electron 50.0000088 magnetization augmentation part 2.0673355 magnetization Broyden mixing: rms(total) = 0.12555E-02 rms(broyden)= 0.12551E-02 rms(prec ) = 0.16554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9774 7.0659 3.4132 2.5520 2.0928 1.6790 1.1409 1.1409 0.9527 0.9527 0.9396 0.9396 0.8589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.90433562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89017963 PAW double counting = 5945.99741800 -5884.57286824 entropy T*S EENTRO = 0.01393412 eigenvalues EBANDS = -567.35506607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33852194 eV energy without entropy = -91.35245607 energy(sigma->0) = -91.34316665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1366970E-03 (-0.8515249E-06) number of electron 50.0000088 magnetization augmentation part 2.0674065 magnetization Broyden mixing: rms(total) = 0.74681E-03 rms(broyden)= 0.74678E-03 rms(prec ) = 0.10133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1006 7.4513 4.2082 2.5896 2.5896 1.8699 1.1030 1.1030 1.1666 1.1666 1.0656 1.0656 0.9642 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.86886978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88811701 PAW double counting = 5944.53011927 -5883.10510859 entropy T*S EENTRO = 0.01394471 eigenvalues EBANDS = -567.38907750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33865864 eV energy without entropy = -91.35260335 energy(sigma->0) = -91.34330688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1529874E-03 (-0.4592912E-05) number of electron 50.0000088 magnetization augmentation part 2.0673905 magnetization Broyden mixing: rms(total) = 0.72056E-03 rms(broyden)= 0.71965E-03 rms(prec ) = 0.92479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0380 7.5609 4.4216 2.5557 2.5557 1.8601 1.1481 1.1481 1.1617 1.1617 1.2583 0.9790 0.9790 0.9394 0.8021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.84250311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88718374 PAW double counting = 5943.48828688 -5882.06330564 entropy T*S EENTRO = 0.01396581 eigenvalues EBANDS = -567.41465554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33881163 eV energy without entropy = -91.35277744 energy(sigma->0) = -91.34346690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7562243E-05 (-0.4242246E-06) number of electron 50.0000088 magnetization augmentation part 2.0673905 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1090.95706504 -Hartree energ DENC = -3057.85514898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88790855 PAW double counting = 5943.95217383 -5882.52730017 entropy T*S EENTRO = 0.01395259 eigenvalues EBANDS = -567.40262124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33881919 eV energy without entropy = -91.35277178 energy(sigma->0) = -91.34347005 -------------------------------------------------------------------------------------------------------- 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 -79.7285 2 -79.7315 3 -79.7433 4 -79.7153 5 -93.1259 6 -93.1450 7 -93.1650 8 -93.1457 9 -39.7151 10 -39.6864 11 -39.6417 12 -39.6014 13 -39.7414 14 -39.6844 15 -40.4167 16 -39.6666 17 -39.6475 18 -40.4237 E-fermi : -5.6905 XC(G=0): -2.5857 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3512 2.00000 2 -23.8207 2.00000 3 -23.8116 2.00000 4 -23.2634 2.00000 5 -14.3320 2.00000 6 -13.1822 2.00000 7 -13.0115 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0.5000 band No. band energies occupation 1 -24.3517 2.00000 2 -23.8211 2.00000 3 -23.8121 2.00000 4 -23.2638 2.00000 5 -14.3322 2.00000 6 -13.1825 2.00000 7 -13.0118 2.00000 8 -11.1131 2.00000 9 -10.2826 2.00000 10 -9.6189 2.00000 11 -9.3172 2.00000 12 -9.2302 2.00000 13 -9.1580 2.00000 14 -9.0835 2.00000 15 -8.7551 2.00000 16 -8.6432 2.00000 17 -8.2070 2.00000 18 -7.6094 2.00000 19 -7.5059 2.00000 20 -7.2614 2.00000 21 -7.0798 2.00000 22 -6.8503 2.00000 23 -6.1900 2.00234 24 -6.1636 2.00414 25 -5.8564 1.99451 26 0.2546 0.00000 27 0.4927 0.00000 28 0.5323 0.00000 29 0.6966 0.00000 30 0.7577 0.00000 31 0.7910 0.00000 32 1.3469 0.00000 33 1.5073 0.00000 34 1.7165 0.00000 35 1.7892 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3516 2.00000 2 -23.8213 2.00000 3 -23.8120 2.00000 4 -23.2637 2.00000 5 -14.3316 2.00000 6 -13.1827 2.00000 7 -13.0136 2.00000 8 -11.1117 2.00000 9 -10.2403 2.00000 10 -9.6267 2.00000 11 -9.4789 2.00000 12 -9.2629 2.00000 13 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0.356E+01 0.770E+01 0.826E+01 -.929E-03 -.772E-03 0.415E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74223 2.12317 4.93974 -0.046358 -0.079701 -0.023205 5.81012 4.52832 4.30823 0.048289 -0.051288 -0.036504 3.18478 3.54537 6.63100 -0.014448 0.071186 0.115147 3.59378 5.78925 5.18629 -0.017157 0.018642 -0.009055 3.34320 2.14085 5.79877 0.033438 0.067524 -0.021018 6.10635 2.93285 4.53376 0.208519 0.077414 -0.056242 2.96203 5.17006 6.57567 0.023774 0.060309 0.006647 5.04729 5.96920 4.43006 -0.032795 0.070838 -0.046115 3.36126 1.04722 6.79072 0.027808 -0.111051 0.077468 2.22963 2.00926 4.83305 -0.137434 -0.050660 -0.090273 6.63214 2.38515 3.25092 -0.074409 -0.024220 0.086307 7.09524 2.79127 5.63988 0.004804 0.001054 -0.023175 1.50731 5.47569 6.59681 0.014140 0.003742 -0.038246 3.67244 5.77196 7.73735 -0.020066 -0.038719 0.034717 3.18766 9.12648 4.69206 -0.044746 -0.099439 0.050215 4.78094 6.49485 3.06376 -0.005051 -0.022872 0.052779 5.91317 6.88981 5.21832 -0.012250 0.000131 0.007156 2.93127 8.53441 5.08419 0.043943 0.107109 -0.086602 ----------------------------------------------------------------------------------- total drift: -0.022636 -0.009963 0.006718 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3388191897 eV energy without entropy= -91.3527717771 energy(sigma->0) = -91.34347005 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.987 0.004 4.223 3 1.235 2.978 0.005 4.218 4 1.238 2.968 0.005 4.211 5 0.674 0.962 0.310 1.946 6 0.670 0.955 0.311 1.937 7 0.673 0.958 0.306 1.937 8 0.672 0.956 0.308 1.936 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 1.25 26.17 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 149.434 User time (sec): 148.694 System time (sec): 0.740 Elapsed time (sec): 149.564 Maximum memory used (kb): 889432. Average memory used (kb): N/A Minor page faults: 112080 Major page faults: 0 Voluntary context switches: 2708