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 2024.09.29 22:20:06 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 0.472 0.213 0.494- 5 1.64 6 1.64 2 0.559 0.451 0.402- 6 1.64 8 1.65 3 0.330 0.355 0.674- 7 1.64 5 1.65 4 0.368 0.586 0.537- 8 1.64 7 1.66 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.296 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.507 0.599 0.451- 16 1.48 17 1.50 4 1.64 2 1.65 9 0.341 0.104 0.683- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.658 0.231 0.326- 6 1.48 12 0.702 0.308 0.555- 6 1.49 13 0.149 0.537 0.658- 7 1.49 14 0.349 0.576 0.795- 7 1.49 15 0.323 0.878 0.414- 18 0.73 16 0.480 0.676 0.327- 8 1.48 17 0.610 0.665 0.537- 8 1.50 18 0.308 0.853 0.481- 15 0.73 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) 0.471678100 0.212787520 0.494445050 0.559146240 0.451029690 0.401950740 0.329520980 0.355466230 0.674253600 0.367993620 0.585980670 0.537385640 0.336034020 0.216464940 0.586479750 0.602691150 0.298723400 0.444982270 0.296066190 0.515917370 0.669385920 0.506907740 0.599190380 0.450848450 0.341449850 0.104215320 0.682765200 0.217936470 0.208540950 0.496440290 0.658399500 0.230694200 0.325788590 0.702490720 0.308168000 0.555004230 0.149432030 0.537183500 0.658293700 0.348694560 0.575663090 0.794919240 0.323202550 0.878023590 0.413773240 0.480421420 0.675728860 0.326675390 0.610495300 0.665297180 0.536618320 0.307525730 0.853443070 0.481048380 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) 0.47167810 0.21278752 0.49444505 0.55914624 0.45102969 0.40195074 0.32952098 0.35546623 0.67425360 0.36799362 0.58598067 0.53738564 0.33603402 0.21646494 0.58647975 0.60269115 0.29872340 0.44498227 0.29606619 0.51591737 0.66938592 0.50690774 0.59919038 0.45084845 0.34144985 0.10421532 0.68276520 0.21793647 0.20854095 0.49644029 0.65839950 0.23069420 0.32578859 0.70249072 0.30816800 0.55500423 0.14943203 0.53718350 0.65829370 0.34869456 0.57566309 0.79491924 0.32320255 0.87802359 0.41377324 0.48042142 0.67572886 0.32667539 0.61049530 0.66529718 0.53661832 0.30752573 0.85344307 0.48104838 position of ions in cartesian coordinates (Angst): 4.71678100 2.12787520 4.94445050 5.59146240 4.51029690 4.01950740 3.29520980 3.55466230 6.74253600 3.67993620 5.85980670 5.37385640 3.36034020 2.16464940 5.86479750 6.02691150 2.98723400 4.44982270 2.96066190 5.15917370 6.69385920 5.06907740 5.99190380 4.50848450 3.41449850 1.04215320 6.82765200 2.17936470 2.08540950 4.96440290 6.58399500 2.30694200 3.25788590 7.02490720 3.08168000 5.55004230 1.49432030 5.37183500 6.58293700 3.48694560 5.75663090 7.94919240 3.23202550 8.78023590 4.13773240 4.80421420 6.75728860 3.26675390 6.10495300 6.65297180 5.36618320 3.07525730 8.53443070 4.81048380 -------------------------------------------------------------------------------------------------------- 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 4058 (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) : 0.3748136E+03 (-0.1428397E+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 = 1080.57652401 -Hartree energ DENC = -2871.54413120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10020200 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01586569 eigenvalues EBANDS = -267.05969042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.81358808 eV energy without entropy = 374.79772239 energy(sigma->0) = 374.80829952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722851E+03 (-0.3598487E+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 = 1080.57652401 -Hartree energ DENC = -2871.54413120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10020200 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00462330 eigenvalues EBANDS = -639.33352596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.52851015 eV energy without entropy = 2.52388685 energy(sigma->0) = 2.52696905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9950609E+02 (-0.9917609E+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 = 1080.57652401 -Hartree energ DENC = -2871.54413120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10020200 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01420341 eigenvalues EBANDS = -738.84919387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.97757765 eV energy without entropy = -96.99178106 energy(sigma->0) = -96.98231212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4294404E+01 (-0.4285600E+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 = 1080.57652401 -Hartree energ DENC = -2871.54413120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10020200 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01801473 eigenvalues EBANDS = -743.14740927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27198174 eV energy without entropy = -101.28999646 energy(sigma->0) = -101.27798664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8361665E-01 (-0.8357787E-01) number of electron 49.9999979 magnetization augmentation part 2.7003101 magnetization Broyden mixing: rms(total) = 0.22732E+01 rms(broyden)= 0.22723E+01 rms(prec ) = 0.27773E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -2871.54413120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10020200 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01770944 eigenvalues EBANDS = -743.23072064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35559839 eV energy without entropy = -101.37330783 energy(sigma->0) = -101.36150153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8684536E+01 (-0.3089796E+01) number of electron 49.9999980 magnetization augmentation part 2.1312658 magnetization Broyden mixing: rms(total) = 0.11933E+01 rms(broyden)= 0.11929E+01 rms(prec ) = 0.13265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -2973.60237947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94392215 PAW double counting = 3157.00627225 -3095.39804111 entropy T*S EENTRO = 0.01661980 eigenvalues EBANDS = -637.84913079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67106195 eV energy without entropy = -92.68768175 energy(sigma->0) = -92.67660188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8823191E+00 (-0.1716396E+00) number of electron 49.9999980 magnetization augmentation part 2.0456732 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00 rms(prec ) = 0.58391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.1091 1.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3000.10263655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13378677 PAW double counting = 4876.34984118 -4814.86639222 entropy T*S EENTRO = 0.01485675 eigenvalues EBANDS = -612.52987396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78874281 eV energy without entropy = -91.80359957 energy(sigma->0) = -91.79369507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3795820E+00 (-0.5403393E-01) number of electron 49.9999980 magnetization augmentation part 2.0640864 magnetization Broyden mixing: rms(total) = 0.16352E+00 rms(broyden)= 0.16351E+00 rms(prec ) = 0.22296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 2.1984 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3015.89820263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44571144 PAW double counting = 5644.76200656 -5583.29239707 entropy T*S EENTRO = 0.01380133 eigenvalues EBANDS = -597.65175564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40916080 eV energy without entropy = -91.42296212 energy(sigma->0) = -91.41376124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8282950E-01 (-0.1336782E-01) number of electron 49.9999981 magnetization augmentation part 2.0665638 magnetization Broyden mixing: rms(total) = 0.42717E-01 rms(broyden)= 0.42695E-01 rms(prec ) = 0.86217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 2.4390 1.0965 1.0965 1.7274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3031.73037548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45146479 PAW double counting = 5948.01302835 -5886.59554289 entropy T*S EENTRO = 0.01373897 eigenvalues EBANDS = -582.69032025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32633129 eV energy without entropy = -91.34007027 energy(sigma->0) = -91.33091095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8777026E-02 (-0.4641593E-02) number of electron 49.9999980 magnetization augmentation part 2.0557852 magnetization Broyden mixing: rms(total) = 0.30483E-01 rms(broyden)= 0.30471E-01 rms(prec ) = 0.53538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 2.4833 2.4833 0.9559 1.1696 1.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3041.80815280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84114026 PAW double counting = 5957.60359701 -5896.20115158 entropy T*S EENTRO = 0.01401147 eigenvalues EBANDS = -572.97867383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31755427 eV energy without entropy = -91.33156574 energy(sigma->0) = -91.32222476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4485986E-02 (-0.1410317E-02) number of electron 49.9999980 magnetization augmentation part 2.0635749 magnetization Broyden mixing: rms(total) = 0.14937E-01 rms(broyden)= 0.14927E-01 rms(prec ) = 0.30443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 2.7603 2.1465 1.6656 0.9509 1.1615 1.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3042.90653910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74099824 PAW double counting = 5877.39525815 -5815.94389555 entropy T*S EENTRO = 0.01394799 eigenvalues EBANDS = -571.83348519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32204025 eV energy without entropy = -91.33598825 energy(sigma->0) = -91.32668959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2707607E-02 (-0.2710012E-03) number of electron 49.9999980 magnetization augmentation part 2.0637149 magnetization Broyden mixing: rms(total) = 0.11456E-01 rms(broyden)= 0.11455E-01 rms(prec ) = 0.20075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7973 3.6947 2.5273 2.0639 1.1582 1.1582 0.9632 1.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3045.83749762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83906431 PAW double counting = 5894.08557682 -5832.63305445 entropy T*S EENTRO = 0.01391472 eigenvalues EBANDS = -569.00442685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32474786 eV energy without entropy = -91.33866258 energy(sigma->0) = -91.32938610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4036711E-02 (-0.2337865E-03) number of electron 49.9999980 magnetization augmentation part 2.0603683 magnetization Broyden mixing: rms(total) = 0.48625E-02 rms(broyden)= 0.48568E-02 rms(prec ) = 0.91408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8008 4.1377 2.5133 2.1625 1.2767 0.9646 1.0643 1.1438 1.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3047.82469506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87032455 PAW double counting = 5899.25259334 -5837.80246439 entropy T*S EENTRO = 0.01394890 eigenvalues EBANDS = -567.05016712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32878457 eV energy without entropy = -91.34273347 energy(sigma->0) = -91.33343421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3106761E-02 (-0.5950441E-04) number of electron 49.9999981 magnetization augmentation part 2.0613109 magnetization Broyden mixing: rms(total) = 0.26790E-02 rms(broyden)= 0.26773E-02 rms(prec ) = 0.51994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9537 5.6413 2.6813 2.4053 1.5955 0.9254 1.0761 1.0761 1.0911 1.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3048.11270935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86233469 PAW double counting = 5899.72582786 -5838.27372477 entropy T*S EENTRO = 0.01397918 eigenvalues EBANDS = -566.75927416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33189133 eV energy without entropy = -91.34587051 energy(sigma->0) = -91.33655106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1804272E-02 (-0.2162414E-04) number of electron 49.9999981 magnetization augmentation part 2.0606767 magnetization Broyden mixing: rms(total) = 0.26728E-02 rms(broyden)= 0.26722E-02 rms(prec ) = 0.40025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9257 5.9662 2.7033 2.2796 1.9215 0.9625 0.9625 1.1315 1.1315 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3048.43033024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86918584 PAW double counting = 5903.03135012 -5841.58223693 entropy T*S EENTRO = 0.01397701 eigenvalues EBANDS = -566.44731661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33369561 eV energy without entropy = -91.34767262 energy(sigma->0) = -91.33835461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1077667E-02 (-0.1874802E-04) number of electron 49.9999980 magnetization augmentation part 2.0613563 magnetization Broyden mixing: rms(total) = 0.12083E-02 rms(broyden)= 0.12066E-02 rms(prec ) = 0.20731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0312 6.9304 3.2581 2.5236 2.0669 1.3468 1.1393 1.1393 0.9404 0.9404 1.0290 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3048.29018059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85698370 PAW double counting = 5897.44105390 -5835.98948107 entropy T*S EENTRO = 0.01395512 eigenvalues EBANDS = -566.57877955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33477327 eV energy without entropy = -91.34872839 energy(sigma->0) = -91.33942498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5347755E-03 (-0.4839224E-05) number of electron 49.9999980 magnetization augmentation part 2.0613162 magnetization Broyden mixing: rms(total) = 0.13475E-02 rms(broyden)= 0.13474E-02 rms(prec ) = 0.17638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9836 7.0393 3.3724 2.4919 2.2075 1.6221 1.0048 1.0048 1.1303 1.1303 0.8974 0.9513 0.9513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3048.28894061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85660590 PAW double counting = 5898.01766165 -5836.56642782 entropy T*S EENTRO = 0.01395615 eigenvalues EBANDS = -566.57983852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33530805 eV energy without entropy = -91.34926420 energy(sigma->0) = -91.33996010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1709479E-03 (-0.2512797E-05) number of electron 49.9999980 magnetization augmentation part 2.0612678 magnetization Broyden mixing: rms(total) = 0.71481E-03 rms(broyden)= 0.71434E-03 rms(prec ) = 0.94414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0962 7.4025 4.1942 2.5961 2.5961 1.7103 1.4169 1.0577 1.0577 1.1683 1.1683 0.9858 0.9482 0.9482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3048.26645440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85588666 PAW double counting = 5897.63912240 -5836.18770502 entropy T*S EENTRO = 0.01396449 eigenvalues EBANDS = -566.60196833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33547900 eV energy without entropy = -91.34944348 energy(sigma->0) = -91.34013383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.1260042E-03 (-0.2006212E-05) number of electron 49.9999980 magnetization augmentation part 2.0611179 magnetization Broyden mixing: rms(total) = 0.47995E-03 rms(broyden)= 0.47966E-03 rms(prec ) = 0.60666E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0357 7.6400 4.4297 2.6706 2.4145 1.8676 1.0490 1.0490 1.3178 1.1622 1.1622 1.0010 1.0010 0.8674 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3048.27057288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85669947 PAW double counting = 5898.32131494 -5836.87018061 entropy T*S EENTRO = 0.01397014 eigenvalues EBANDS = -566.59851128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33560500 eV energy without entropy = -91.34957514 energy(sigma->0) = -91.34026171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.9262701E-05 (-0.2900401E-06) number of electron 49.9999980 magnetization augmentation part 2.0611179 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.57652401 -Hartree energ DENC = -3048.28281690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85746385 PAW double counting = 5898.64496433 -5837.19395838 entropy T*S EENTRO = 0.01396787 eigenvalues EBANDS = -566.58691023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33561426 eV energy without entropy = -91.34958214 energy(sigma->0) = -91.34027022 -------------------------------------------------------------------------------------------------------- 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 -79.6887 2 -79.6740 3 -79.7658 4 -79.7107 5 -93.1382 6 -93.1103 7 -93.1968 8 -93.1263 9 -39.7048 10 -39.6914 11 -39.6907 12 -39.6419 13 -39.7361 14 -39.7133 15 -40.5032 16 -39.6630 17 -39.6222 18 -40.5128 E-fermi : -5.7254 XC(G=0): -2.5877 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3237 2.00000 2 -23.7991 2.00000 3 -23.7786 2.00000 4 -23.2341 2.00000 5 -14.2736 2.00000 6 -13.0511 2.00000 7 -13.0246 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0.5000 band No. band energies occupation 1 -24.3241 2.00000 2 -23.7997 2.00000 3 -23.7791 2.00000 4 -23.2346 2.00000 5 -14.2738 2.00000 6 -13.0513 2.00000 7 -13.0249 2.00000 8 -11.0355 2.00000 9 -10.3075 2.00000 10 -9.6804 2.00000 11 -9.4340 2.00000 12 -9.2201 2.00000 13 -9.1860 2.00000 14 -8.9972 2.00000 15 -8.7894 2.00000 16 -8.4786 2.00000 17 -8.1376 2.00000 18 -7.7048 2.00000 19 -7.5916 2.00000 20 -7.1490 2.00000 21 -6.9466 2.00000 22 -6.8270 2.00000 23 -6.2414 2.00161 24 -6.1891 2.00500 25 -5.8905 1.99273 26 0.3220 0.00000 27 0.4257 0.00000 28 0.5006 0.00000 29 0.6546 0.00000 30 0.7493 0.00000 31 0.8525 0.00000 32 1.3094 0.00000 33 1.6660 0.00000 34 1.6780 0.00000 35 1.7720 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3240 2.00000 2 -23.7996 2.00000 3 -23.7792 2.00000 4 -23.2346 2.00000 5 -14.2732 2.00000 6 -13.0515 2.00000 7 -13.0268 2.00000 8 -11.0338 2.00000 9 -10.2821 2.00000 10 -9.6577 2.00000 11 -9.5211 2.00000 12 -9.2970 2.00000 13 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 78.16328 1260.50620 -258.09508 -81.21828 -59.63340 -726.99566 Hartree 786.80441 1708.11549 553.35562 -59.26637 -40.88950 -470.95730 E(xc) -204.68220 -204.08811 -204.75470 -0.05024 -0.09556 -0.62824 Local -1445.63957 -3528.76974 -880.20294 139.29515 96.91337 1173.51741 n-local 15.20715 14.30914 14.77055 -0.02605 0.43497 0.56076 augment 7.61513 6.98129 7.88936 0.04416 0.04569 0.78525 Kinetic 752.19825 733.18543 756.50113 0.83789 3.01673 23.70427 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8004864 -2.2272475 -3.0029998 -0.3837331 -0.2076982 -0.0135047 in kB -4.4868758 -3.5684454 -4.8113382 -0.6148084 -0.3327694 -0.0216370 external PRESSURE = -4.2888865 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.472E+01 0.878E+01 0.136E+02 0.391E-03 -.203E-02 0.626E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71678 2.12788 4.94445 0.094600 -0.021297 -0.031005 5.59146 4.51030 4.01951 0.027455 0.073922 0.012796 3.29521 3.55466 6.74254 -0.014112 -0.041257 0.036795 3.67994 5.85981 5.37386 -0.261267 -0.141772 0.348357 3.36034 2.16465 5.86480 -0.004103 -0.006591 0.018517 6.02691 2.98723 4.44982 -0.016218 0.021084 -0.006618 2.96066 5.15917 6.69386 0.131904 0.238397 -0.235854 5.06908 5.99190 4.50848 0.160437 -0.028401 -0.043944 3.41450 1.04215 6.82765 -0.017416 -0.081945 0.043014 2.17936 2.08541 4.96440 -0.034159 -0.014522 -0.015693 6.58400 2.30694 3.25789 0.007890 -0.017166 -0.043629 7.02491 3.08168 5.55004 0.014241 -0.053897 0.062589 1.49432 5.37183 6.58294 -0.011799 0.008646 -0.081192 3.48695 5.75663 7.94919 0.060597 0.019544 -0.021758 3.23203 8.78024 4.13773 0.126442 0.269508 -0.586320 4.80421 6.75729 3.26675 -0.055312 0.049401 0.042255 6.10495 6.65297 5.36618 -0.053549 -0.088458 -0.080316 3.07526 8.53443 4.81048 -0.155630 -0.185196 0.582005 ----------------------------------------------------------------------------------- total drift: -0.009606 -0.019685 -0.005155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3356142627 eV energy without entropy= -91.3495821360 energy(sigma->0) = -91.34027022 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.976 0.005 4.217 2 1.236 2.975 0.005 4.215 3 1.237 2.974 0.005 4.216 4 1.236 2.969 0.005 4.210 5 0.674 0.960 0.307 1.941 6 0.672 0.959 0.308 1.939 7 0.672 0.953 0.301 1.927 8 0.672 0.955 0.305 1.932 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 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 0.161 0.001 0.000 0.162 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.160 0.001 0.000 0.162 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 148.851 User time (sec): 148.047 System time (sec): 0.804 Elapsed time (sec): 148.943 Maximum memory used (kb): 883664. Average memory used (kb): N/A Minor page faults: 168570 Major page faults: 0 Voluntary context switches: 2025