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 08:18:54 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 0.473 0.222 0.494- 5 1.64 6 1.64 2 0.590 0.455 0.424- 6 1.64 8 1.64 3 0.315 0.351 0.672- 7 1.64 5 1.65 4 0.369 0.572 0.528- 7 1.64 8 1.65 5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.295 0.453- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.300 0.514 0.665- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.510 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.333 0.099 0.666- 5 1.48 10 0.221 0.211 0.478- 5 1.49 11 0.663 0.232 0.328- 6 1.48 12 0.711 0.280 0.565- 6 1.49 13 0.157 0.553 0.658- 7 1.48 14 0.367 0.570 0.786- 7 1.49 15 0.312 0.915 0.475- 18 0.75 16 0.472 0.652 0.314- 8 1.49 17 0.597 0.688 0.525- 8 1.49 18 0.274 0.850 0.476- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472725540 0.222284470 0.493863540 0.590364500 0.454632210 0.424109850 0.315112050 0.350672850 0.672259850 0.369218390 0.571981510 0.528013260 0.331867610 0.217566600 0.577053340 0.613743010 0.295004080 0.452887970 0.299621810 0.514258920 0.665377020 0.510067800 0.596016410 0.446212130 0.333290020 0.098827120 0.665913530 0.220686570 0.211050830 0.478240690 0.663210830 0.231727850 0.328171450 0.710881670 0.280238350 0.564629320 0.156582490 0.552769320 0.658115110 0.367223440 0.569664040 0.785674020 0.312157280 0.915108550 0.475096720 0.472354030 0.652277340 0.313690010 0.597088780 0.687977570 0.525254460 0.273890410 0.850459850 0.476495450 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) 0.47272554 0.22228447 0.49386354 0.59036450 0.45463221 0.42410985 0.31511205 0.35067285 0.67225985 0.36921839 0.57198151 0.52801326 0.33186761 0.21756660 0.57705334 0.61374301 0.29500408 0.45288797 0.29962181 0.51425892 0.66537702 0.51006780 0.59601641 0.44621213 0.33329002 0.09882712 0.66591353 0.22068657 0.21105083 0.47824069 0.66321083 0.23172785 0.32817145 0.71088167 0.28023835 0.56462932 0.15658249 0.55276932 0.65811511 0.36722344 0.56966404 0.78567402 0.31215728 0.91510855 0.47509672 0.47235403 0.65227734 0.31369001 0.59708878 0.68797757 0.52525446 0.27389041 0.85045985 0.47649545 position of ions in cartesian coordinates (Angst): 4.72725540 2.22284470 4.93863540 5.90364500 4.54632210 4.24109850 3.15112050 3.50672850 6.72259850 3.69218390 5.71981510 5.28013260 3.31867610 2.17566600 5.77053340 6.13743010 2.95004080 4.52887970 2.99621810 5.14258920 6.65377020 5.10067800 5.96016410 4.46212130 3.33290020 0.98827120 6.65913530 2.20686570 2.11050830 4.78240690 6.63210830 2.31727850 3.28171450 7.10881670 2.80238350 5.64629320 1.56582490 5.52769320 6.58115110 3.67223440 5.69664040 7.85674020 3.12157280 9.15108550 4.75096720 4.72354030 6.52277340 3.13690010 5.97088780 6.87977570 5.25254460 2.73890410 8.50459850 4.76495450 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1350 Maximum index for augmentation-charges 4066 (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) : 0.3744381E+03 (-0.1428468E+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 = 1079.53631270 -Hartree energ DENC = -2870.20267063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09851838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00486611 eigenvalues EBANDS = -267.72372810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.43811645 eV energy without entropy = 374.43325034 energy(sigma->0) = 374.43649441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3705110E+03 (-0.3581223E+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 = 1079.53631270 -Hartree energ DENC = -2870.20267063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09851838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00184643 eigenvalues EBANDS = -638.23172121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92710366 eV energy without entropy = 3.92525723 energy(sigma->0) = 3.92648818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1005893E+03 (-0.1002650E+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 = 1079.53631270 -Hartree energ DENC = -2870.20267063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09851838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01408582 eigenvalues EBANDS = -738.83329509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.66223083 eV energy without entropy = -96.67631665 energy(sigma->0) = -96.66692610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4616290E+01 (-0.4604383E+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 = 1079.53631270 -Hartree energ DENC = -2870.20267063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09851838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01716631 eigenvalues EBANDS = -743.45266550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27852075 eV energy without entropy = -101.29568706 energy(sigma->0) = -101.28424285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9013060E-01 (-0.9008021E-01) number of electron 49.9999969 magnetization augmentation part 2.7053492 magnetization Broyden mixing: rms(total) = 0.22770E+01 rms(broyden)= 0.22761E+01 rms(prec ) = 0.27801E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -2870.20267063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09851838 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01685192 eigenvalues EBANDS = -743.54248171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36865135 eV energy without entropy = -101.38550327 energy(sigma->0) = -101.37426866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8706157E+01 (-0.3100867E+01) number of electron 49.9999972 magnetization augmentation part 2.1372608 magnetization Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.13240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 1.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -2972.44272676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94965350 PAW double counting = 3165.25386343 -3103.65587509 entropy T*S EENTRO = 0.01968114 eigenvalues EBANDS = -637.95855428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66249416 eV energy without entropy = -92.68217530 energy(sigma->0) = -92.66905454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8693635E+00 (-0.1725868E+00) number of electron 49.9999973 magnetization augmentation part 2.0506625 magnetization Broyden mixing: rms(total) = 0.47997E+00 rms(broyden)= 0.47990E+00 rms(prec ) = 0.58321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.1151 1.4424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -2999.08984541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14702871 PAW double counting = 4895.68128135 -4834.21560166 entropy T*S EENTRO = 0.01686056 eigenvalues EBANDS = -612.50431810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79313067 eV energy without entropy = -91.80999123 energy(sigma->0) = -91.79875085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3748902E+00 (-0.5403373E-01) number of electron 49.9999973 magnetization augmentation part 2.0689696 magnetization Broyden mixing: rms(total) = 0.16226E+00 rms(broyden)= 0.16224E+00 rms(prec ) = 0.22075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.1937 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3014.69177192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45188778 PAW double counting = 5673.20574473 -5611.75342901 entropy T*S EENTRO = 0.01476823 eigenvalues EBANDS = -597.81690414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41824045 eV energy without entropy = -91.43300867 energy(sigma->0) = -91.42316319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8035888E-01 (-0.1321178E-01) number of electron 49.9999973 magnetization augmentation part 2.0717440 magnetization Broyden mixing: rms(total) = 0.41982E-01 rms(broyden)= 0.41961E-01 rms(prec ) = 0.84473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5836 2.4450 1.1002 1.1002 1.6889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3030.32273244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45045189 PAW double counting = 5974.65726461 -5913.25744124 entropy T*S EENTRO = 0.01466059 eigenvalues EBANDS = -583.05154888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33788157 eV energy without entropy = -91.35254216 energy(sigma->0) = -91.34276843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8210307E-02 (-0.4560727E-02) number of electron 49.9999973 magnetization augmentation part 2.0608021 magnetization Broyden mixing: rms(total) = 0.30532E-01 rms(broyden)= 0.30520E-01 rms(prec ) = 0.52908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 2.5127 2.5127 0.9539 1.1698 1.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3040.30197656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84546129 PAW double counting = 5988.31217428 -5926.92839494 entropy T*S EENTRO = 0.01517355 eigenvalues EBANDS = -573.44357277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32967126 eV energy without entropy = -91.34484481 energy(sigma->0) = -91.33472911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4928456E-02 (-0.1502836E-02) number of electron 49.9999973 magnetization augmentation part 2.0689604 magnetization Broyden mixing: rms(total) = 0.15883E-01 rms(broyden)= 0.15874E-01 rms(prec ) = 0.30190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6758 2.8358 1.9916 1.9916 0.9376 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3041.37811245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73812733 PAW double counting = 5901.10240496 -5839.66857575 entropy T*S EENTRO = 0.01515546 eigenvalues EBANDS = -572.31506315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33459972 eV energy without entropy = -91.34975517 energy(sigma->0) = -91.33965153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2794331E-02 (-0.2806747E-03) number of electron 49.9999973 magnetization augmentation part 2.0690029 magnetization Broyden mixing: rms(total) = 0.11559E-01 rms(broyden)= 0.11558E-01 rms(prec ) = 0.19455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8219 3.7702 2.4924 2.1883 1.1683 1.1683 0.9313 1.0342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3044.32600474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84299195 PAW double counting = 5925.08862496 -5863.65420784 entropy T*S EENTRO = 0.01516282 eigenvalues EBANDS = -569.47542508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33739405 eV energy without entropy = -91.35255686 energy(sigma->0) = -91.34244832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3767786E-02 (-0.2999151E-03) number of electron 49.9999973 magnetization augmentation part 2.0647347 magnetization Broyden mixing: rms(total) = 0.59723E-02 rms(broyden)= 0.59657E-02 rms(prec ) = 0.97457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8415 4.2847 2.4199 2.3355 1.3912 0.9670 1.0545 1.1394 1.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.33495199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88036222 PAW double counting = 5933.10107340 -5871.67172718 entropy T*S EENTRO = 0.01527683 eigenvalues EBANDS = -567.50265900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34116183 eV energy without entropy = -91.35643866 energy(sigma->0) = -91.34625411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3033398E-02 (-0.8449470E-04) number of electron 49.9999973 magnetization augmentation part 2.0665022 magnetization Broyden mixing: rms(total) = 0.24204E-02 rms(broyden)= 0.24177E-02 rms(prec ) = 0.47065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9839 5.7938 2.7329 2.3409 1.7647 0.9317 1.1013 1.1013 1.0442 1.0442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.43142206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86160172 PAW double counting = 5929.20121204 -5867.76783595 entropy T*S EENTRO = 0.01529896 eigenvalues EBANDS = -567.39451384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34419523 eV energy without entropy = -91.35949419 energy(sigma->0) = -91.34929489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1559636E-02 (-0.1679638E-04) number of electron 49.9999973 magnetization augmentation part 2.0662923 magnetization Broyden mixing: rms(total) = 0.16706E-02 rms(broyden)= 0.16703E-02 rms(prec ) = 0.30063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9633 6.1599 2.7801 2.1594 2.1594 0.9560 0.9560 1.1515 1.1515 1.0794 1.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.64873595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86472563 PAW double counting = 5930.65436641 -5869.22322089 entropy T*S EENTRO = 0.01530392 eigenvalues EBANDS = -567.17965788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34575487 eV energy without entropy = -91.36105879 energy(sigma->0) = -91.35085617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1053615E-02 (-0.1213886E-04) number of electron 49.9999973 magnetization augmentation part 2.0665532 magnetization Broyden mixing: rms(total) = 0.97296E-03 rms(broyden)= 0.97209E-03 rms(prec ) = 0.17123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0722 6.9903 3.4155 2.5930 1.9950 1.5310 1.1435 1.1435 0.9408 0.9408 1.0504 1.0504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.57291555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85711627 PAW double counting = 5927.45397571 -5866.02145808 entropy T*S EENTRO = 0.01527817 eigenvalues EBANDS = -567.25026889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34680848 eV energy without entropy = -91.36208666 energy(sigma->0) = -91.35190121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4378569E-03 (-0.3972029E-05) number of electron 49.9999973 magnetization augmentation part 2.0663839 magnetization Broyden mixing: rms(total) = 0.93592E-03 rms(broyden)= 0.93574E-03 rms(prec ) = 0.12673E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0392 7.1610 3.5402 2.5700 2.1621 1.7765 1.1420 1.1420 0.9660 0.9660 0.9230 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.61130361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85968257 PAW double counting = 5929.26087290 -5867.82901428 entropy T*S EENTRO = 0.01528056 eigenvalues EBANDS = -567.21422837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34724634 eV energy without entropy = -91.36252690 energy(sigma->0) = -91.35233986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1467745E-03 (-0.1522992E-05) number of electron 49.9999973 magnetization augmentation part 2.0663287 magnetization Broyden mixing: rms(total) = 0.35810E-03 rms(broyden)= 0.35783E-03 rms(prec ) = 0.52745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1411 7.5593 4.3775 2.6057 2.6057 1.7875 1.1491 1.1491 1.3357 1.1679 1.1679 0.9560 0.9863 0.9863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.57848741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85813887 PAW double counting = 5928.11708430 -5866.68498760 entropy T*S EENTRO = 0.01529228 eigenvalues EBANDS = -567.24589744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34739311 eV energy without entropy = -91.36268539 energy(sigma->0) = -91.35249054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.8962287E-04 (-0.1741538E-05) number of electron 49.9999973 magnetization augmentation part 2.0662925 magnetization Broyden mixing: rms(total) = 0.45438E-03 rms(broyden)= 0.45407E-03 rms(prec ) = 0.58175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0632 7.6489 4.4441 2.5724 2.5443 1.8244 1.1587 1.1587 1.4081 1.1536 1.1536 0.9295 0.9295 0.9795 0.9795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.56541192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85772714 PAW double counting = 5928.04527547 -5866.61319386 entropy T*S EENTRO = 0.01529565 eigenvalues EBANDS = -567.25863911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34748274 eV energy without entropy = -91.36277839 energy(sigma->0) = -91.35258129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7045914E-05 (-0.1307361E-06) number of electron 49.9999973 magnetization augmentation part 2.0662925 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.53631270 -Hartree energ DENC = -3046.57549986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85832427 PAW double counting = 5928.42304319 -5866.99110062 entropy T*S EENTRO = 0.01529080 eigenvalues EBANDS = -567.24901146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34748978 eV energy without entropy = -91.36278059 energy(sigma->0) = -91.35258672 -------------------------------------------------------------------------------------------------------- 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 -79.7248 2 -79.7345 3 -79.7170 4 -79.7217 5 -93.1290 6 -93.1504 7 -93.1528 8 -93.1682 9 -39.6747 10 -39.6488 11 -39.6835 12 -39.6568 13 -39.7181 14 -39.7205 15 -40.4387 16 -39.6780 17 -39.6607 18 -40.4358 E-fermi : -5.7124 XC(G=0): -2.5938 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3396 2.00000 2 -23.8136 2.00000 3 -23.7986 2.00000 4 -23.2530 2.00000 5 -14.3309 2.00000 6 -13.1091 2.00000 7 -13.0766 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0.5000 band No. band energies occupation 1 -24.3400 2.00000 2 -23.8140 2.00000 3 -23.7990 2.00000 4 -23.2536 2.00000 5 -14.3310 2.00000 6 -13.1094 2.00000 7 -13.0768 2.00000 8 -11.1104 2.00000 9 -10.2701 2.00000 10 -9.6091 2.00000 11 -9.3178 2.00000 12 -9.2258 2.00000 13 -9.1689 2.00000 14 -9.0731 2.00000 15 -8.7673 2.00000 16 -8.6308 2.00000 17 -8.1800 2.00000 18 -7.5945 2.00000 19 -7.5592 2.00000 20 -7.2502 2.00000 21 -7.0578 2.00000 22 -6.8620 2.00000 23 -6.1873 2.00398 24 -6.1591 2.00700 25 -5.8767 1.99084 26 0.2481 0.00000 27 0.4630 0.00000 28 0.5498 0.00000 29 0.6802 0.00000 30 0.7512 0.00000 31 0.8072 0.00000 32 1.3558 0.00000 33 1.4492 0.00000 34 1.6813 0.00000 35 1.7527 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3401 2.00000 2 -23.8140 2.00000 3 -23.7991 2.00000 4 -23.2534 2.00000 5 -14.3306 2.00000 6 -13.1108 2.00000 7 -13.0770 2.00000 8 -11.1095 2.00000 9 -10.2322 2.00000 10 -9.6028 2.00000 11 -9.4635 2.00000 12 -9.2650 2.00000 13 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0.263E+01 0.743E+01 0.822E+01 -.723E-03 -.135E-02 0.270E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72726 2.22284 4.93864 0.065292 -0.071905 -0.057186 5.90364 4.54632 4.24110 0.004222 0.115704 -0.039639 3.15112 3.50673 6.72260 -0.044485 0.007218 0.022237 3.69218 5.71982 5.28013 0.068775 0.010168 0.016292 3.31868 2.17567 5.77053 -0.076299 -0.022256 0.053026 6.13743 2.95004 4.52888 -0.023133 -0.001928 -0.010868 2.99622 5.14259 6.65377 0.026961 0.007122 -0.059313 5.10068 5.96016 4.46212 -0.049045 0.029649 0.020908 3.33290 0.98827 6.65914 -0.001679 -0.004188 0.041564 2.20687 2.11051 4.78241 -0.014457 0.010533 0.001456 6.63211 2.31728 3.28171 0.011338 -0.007292 -0.023966 7.10882 2.80238 5.64629 0.020752 0.002388 0.020271 1.56582 5.52769 6.58115 -0.069225 -0.029375 0.051201 3.67223 5.69664 7.85674 0.004666 0.022197 0.011808 3.12157 9.15109 4.75097 -0.004263 -0.015171 -0.010693 4.72354 6.52277 3.13690 0.085906 -0.026590 0.037460 5.97089 6.87978 5.25254 -0.008706 -0.029221 -0.062537 2.73890 8.50460 4.76495 0.003382 0.002946 -0.012020 ----------------------------------------------------------------------------------- total drift: -0.018669 -0.035363 0.006472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3474897834 eV energy without entropy= -91.3627805874 energy(sigma->0) = -91.35258672 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.983 0.005 4.221 2 1.233 2.981 0.004 4.219 3 1.237 2.971 0.005 4.213 4 1.237 2.972 0.005 4.214 5 0.673 0.959 0.309 1.941 6 0.671 0.957 0.311 1.940 7 0.674 0.959 0.305 1.938 8 0.672 0.952 0.306 1.930 9 0.153 0.001 0.000 0.153 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 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 148.266 User time (sec): 147.114 System time (sec): 1.152 Elapsed time (sec): 148.536 Maximum memory used (kb): 890236. Average memory used (kb): N/A Minor page faults: 132168 Major page faults: 0 Voluntary context switches: 4119