./iterations/neb0_image08_iter29_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status: finishedvasp.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 21:49:06 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 0.470 0.219 0.489- 5 1.63 6 1.64 2 0.552 0.457 0.400- 6 1.63 8 1.65 3 0.331 0.359 0.672- 7 1.63 5 1.64 4 0.367 0.588 0.540- 8 1.64 7 1.67 5 0.335 0.223 0.580- 9 1.49 10 1.49 1 1.63 3 1.64 6 0.601 0.307 0.442- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.296 0.518 0.674- 14 1.47 13 1.47 3 1.63 4 1.67 8 0.504 0.605 0.451- 17 1.47 16 1.49 4 1.64 2 1.65 9 0.336 0.107 0.673- 5 1.49 10 0.217 0.220 0.488- 5 1.49 11 0.662 0.236 0.327- 6 1.49 12 0.699 0.318 0.554- 6 1.49 13 0.149 0.530 0.676- 7 1.47 14 0.345 0.568 0.803- 7 1.47 15 0.331 0.839 0.417- 18 0.72 16 0.493 0.678 0.321- 8 1.49 17 0.604 0.672 0.536- 8 1.47 18 0.319 0.827 0.487- 15 0.72 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) 0.470397510 0.219355000 0.488919350 0.552281540 0.456860470 0.400082300 0.330791660 0.359304780 0.671766370 0.366937770 0.588358280 0.540307860 0.334648730 0.223005120 0.579856990 0.601032680 0.307393490 0.442233180 0.295529730 0.518364020 0.673688260 0.503835070 0.605437560 0.451477460 0.336190760 0.106903230 0.672747820 0.216901320 0.220496850 0.488372360 0.662090430 0.235619580 0.326889120 0.698634940 0.317754300 0.554450000 0.148647090 0.530417850 0.676204380 0.344946200 0.567653940 0.803187990 0.331253030 0.838504880 0.416555520 0.493144400 0.677823020 0.321335930 0.603753840 0.672328350 0.536396110 0.319069420 0.826937260 0.486587020 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) 0.47039751 0.21935500 0.48891935 0.55228154 0.45686047 0.40008230 0.33079166 0.35930478 0.67176637 0.36693777 0.58835828 0.54030786 0.33464873 0.22300512 0.57985699 0.60103268 0.30739349 0.44223318 0.29552973 0.51836402 0.67368826 0.50383507 0.60543756 0.45147746 0.33619076 0.10690323 0.67274782 0.21690132 0.22049685 0.48837236 0.66209043 0.23561958 0.32688912 0.69863494 0.31775430 0.55445000 0.14864709 0.53041785 0.67620438 0.34494620 0.56765394 0.80318799 0.33125303 0.83850488 0.41655552 0.49314440 0.67782302 0.32133593 0.60375384 0.67232835 0.53639611 0.31906942 0.82693726 0.48658702 position of ions in cartesian coordinates (Angst): 4.70397510 2.19355000 4.88919350 5.52281540 4.56860470 4.00082300 3.30791660 3.59304780 6.71766370 3.66937770 5.88358280 5.40307860 3.34648730 2.23005120 5.79856990 6.01032680 3.07393490 4.42233180 2.95529730 5.18364020 6.73688260 5.03835070 6.05437560 4.51477460 3.36190760 1.06903230 6.72747820 2.16901320 2.20496850 4.88372360 6.62090430 2.35619580 3.26889120 6.98634940 3.17754300 5.54450000 1.48647090 5.30417850 6.76204380 3.44946200 5.67653940 8.03187990 3.31253030 8.38504880 4.16555520 4.93144400 6.77823020 3.21335930 6.03753840 6.72328350 5.36396110 3.19069420 8.26937260 4.86587020 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1341 Maximum index for augmentation-charges 4059 (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) : 0.3768223E+03 (-0.1429131E+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 = 1110.75898826 -Hartree energ DENC = -2899.64155208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27704314 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00733421 eigenvalues EBANDS = -267.30431741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.82231410 eV energy without entropy = 376.81497990 energy(sigma->0) = 376.81986937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3731176E+03 (-0.3593977E+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 = 1110.75898826 -Hartree energ DENC = -2899.64155208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27704314 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00376452 eigenvalues EBANDS = -640.41837507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.70468676 eV energy without entropy = 3.70092224 energy(sigma->0) = 3.70343192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1004631E+03 (-0.1001335E+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 = 1110.75898826 -Hartree energ DENC = -2899.64155208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27704314 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01554844 eigenvalues EBANDS = -740.89327026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.75842451 eV energy without entropy = -96.77397295 energy(sigma->0) = -96.76360732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4375861E+01 (-0.4365150E+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 = 1110.75898826 -Hartree energ DENC = -2899.64155208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27704314 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02040158 eigenvalues EBANDS = -745.27398410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13428522 eV energy without entropy = -101.15468679 energy(sigma->0) = -101.14108574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8347378E-01 (-0.8343890E-01) number of electron 50.0000256 magnetization augmentation part 2.7063624 magnetization Broyden mixing: rms(total) = 0.22896E+01 rms(broyden)= 0.22887E+01 rms(prec ) = 0.27939E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -2899.64155208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27704314 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01996868 eigenvalues EBANDS = -745.35702499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21775899 eV energy without entropy = -101.23772768 energy(sigma->0) = -101.22441522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8761690E+01 (-0.3075224E+01) number of electron 50.0000214 magnetization augmentation part 2.1397059 magnetization Broyden mixing: rms(total) = 0.12026E+01 rms(broyden)= 0.12023E+01 rms(prec ) = 0.13369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1976 1.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3002.09420806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.12287473 PAW double counting = 3174.46009109 -3112.86468505 entropy T*S EENTRO = 0.01745234 eigenvalues EBANDS = -639.49173386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.45606937 eV energy without entropy = -92.47352170 energy(sigma->0) = -92.46188681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9098699E+00 (-0.1720824E+00) number of electron 50.0000209 magnetization augmentation part 2.0518891 magnetization Broyden mixing: rms(total) = 0.48073E+00 rms(broyden)= 0.48066E+00 rms(prec ) = 0.58558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1055 1.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3029.34041949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34798261 PAW double counting = 4932.11280682 -4870.65629421 entropy T*S EENTRO = 0.01539762 eigenvalues EBANDS = -613.41981229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54619949 eV energy without entropy = -91.56159711 energy(sigma->0) = -91.55133203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3813446E+00 (-0.5532864E-01) number of electron 50.0000211 magnetization augmentation part 2.0702326 magnetization Broyden mixing: rms(total) = 0.16538E+00 rms(broyden)= 0.16537E+00 rms(prec ) = 0.22518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.1891 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3045.32078451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.65679831 PAW double counting = 5705.52507184 -5644.08542796 entropy T*S EENTRO = 0.01428699 eigenvalues EBANDS = -598.34893906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16485493 eV energy without entropy = -91.17914192 energy(sigma->0) = -91.16961726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8460472E-01 (-0.1318743E-01) number of electron 50.0000211 magnetization augmentation part 2.0728474 magnetization Broyden mixing: rms(total) = 0.43465E-01 rms(broyden)= 0.43442E-01 rms(prec ) = 0.87528E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 2.4351 1.0955 1.0955 1.6947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3061.25501845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65604116 PAW double counting = 6012.65787564 -5951.27199754 entropy T*S EENTRO = 0.01417558 eigenvalues EBANDS = -583.27546605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08025021 eV energy without entropy = -91.09442578 energy(sigma->0) = -91.08497540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9777559E-02 (-0.4479838E-02) number of electron 50.0000210 magnetization augmentation part 2.0625791 magnetization Broyden mixing: rms(total) = 0.30039E-01 rms(broyden)= 0.30027E-01 rms(prec ) = 0.53723E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6623 2.5109 2.5109 0.9538 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3071.33298901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04718960 PAW double counting = 6026.21070748 -5964.83994507 entropy T*S EENTRO = 0.01429819 eigenvalues EBANDS = -573.56387330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07047265 eV energy without entropy = -91.08477084 energy(sigma->0) = -91.07523871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4827841E-02 (-0.1398349E-02) number of electron 50.0000211 magnetization augmentation part 2.0703378 magnetization Broyden mixing: rms(total) = 0.16627E-01 rms(broyden)= 0.16619E-01 rms(prec ) = 0.31140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 2.7391 2.2578 1.6629 0.9314 1.1447 1.1447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3072.82891788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95101205 PAW double counting = 5936.03931233 -5874.61807716 entropy T*S EENTRO = 0.01419193 eigenvalues EBANDS = -572.02696121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07530049 eV energy without entropy = -91.08949242 energy(sigma->0) = -91.08003113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2522085E-02 (-0.2449271E-03) number of electron 50.0000211 magnetization augmentation part 2.0703797 magnetization Broyden mixing: rms(total) = 0.12477E-01 rms(broyden)= 0.12476E-01 rms(prec ) = 0.20905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8317 3.8122 2.5249 2.1512 1.1694 1.1694 0.9364 1.0585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3075.58890548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04567537 PAW double counting = 5956.30205108 -5894.87980630 entropy T*S EENTRO = 0.01416030 eigenvalues EBANDS = -569.36513701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07782257 eV energy without entropy = -91.09198287 energy(sigma->0) = -91.08254267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4558628E-02 (-0.3618040E-03) number of electron 50.0000210 magnetization augmentation part 2.0655375 magnetization Broyden mixing: rms(total) = 0.68111E-02 rms(broyden)= 0.68036E-02 rms(prec ) = 0.10588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8089 4.2406 2.4942 2.2479 1.2539 1.0075 1.0075 1.1099 1.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3077.91151088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09629133 PAW double counting = 5970.55089522 -5909.13397175 entropy T*S EENTRO = 0.01417338 eigenvalues EBANDS = -567.09239794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08238120 eV energy without entropy = -91.09655458 energy(sigma->0) = -91.08710566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2541207E-02 (-0.6880727E-04) number of electron 50.0000211 magnetization augmentation part 2.0670894 magnetization Broyden mixing: rms(total) = 0.26095E-02 rms(broyden)= 0.26078E-02 rms(prec ) = 0.52166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9869 5.7570 2.7278 2.4326 1.6539 0.9351 1.0748 1.0748 1.1132 1.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3077.97188673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07885945 PAW double counting = 5965.10861167 -5903.68749651 entropy T*S EENTRO = 0.01415811 eigenvalues EBANDS = -567.02130785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08492241 eV energy without entropy = -91.09908052 energy(sigma->0) = -91.08964178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2301245E-02 (-0.2778288E-04) number of electron 50.0000211 magnetization augmentation part 2.0674192 magnetization Broyden mixing: rms(total) = 0.16735E-02 rms(broyden)= 0.16730E-02 rms(prec ) = 0.29938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9481 6.1280 2.7785 2.3493 1.9468 0.9735 0.9735 1.1127 1.1127 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3078.18703783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07744169 PAW double counting = 5964.74689851 -5903.32721067 entropy T*S EENTRO = 0.01415465 eigenvalues EBANDS = -566.80560946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08722365 eV energy without entropy = -91.10137831 energy(sigma->0) = -91.09194187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.8857387E-03 (-0.6379895E-05) number of electron 50.0000211 magnetization augmentation part 2.0676449 magnetization Broyden mixing: rms(total) = 0.10217E-02 rms(broyden)= 0.10214E-02 rms(prec ) = 0.18383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1390 7.1915 3.5835 2.6253 2.1422 1.6814 1.0992 1.0992 0.9452 0.9452 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3078.11791081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07060684 PAW double counting = 5961.88258361 -5900.46189065 entropy T*S EENTRO = 0.01415343 eigenvalues EBANDS = -566.86979125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08810939 eV energy without entropy = -91.10226282 energy(sigma->0) = -91.09282720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.6575040E-03 (-0.8570660E-05) number of electron 50.0000211 magnetization augmentation part 2.0673698 magnetization Broyden mixing: rms(total) = 0.83469E-03 rms(broyden)= 0.83421E-03 rms(prec ) = 0.11353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0748 7.2919 3.6948 2.5306 2.2202 1.7114 1.1404 1.1404 1.1399 1.1399 0.9243 0.9823 0.9823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3078.11796701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07103033 PAW double counting = 5963.58160789 -5902.16132772 entropy T*S EENTRO = 0.01415245 eigenvalues EBANDS = -566.87040229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08876690 eV energy without entropy = -91.10291935 energy(sigma->0) = -91.09348438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9524815E-04 (-0.9483272E-06) number of electron 50.0000211 magnetization augmentation part 2.0674341 magnetization Broyden mixing: rms(total) = 0.41270E-03 rms(broyden)= 0.41254E-03 rms(prec ) = 0.57103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1281 7.6150 4.1093 2.5913 2.5913 1.7085 1.2522 1.2522 1.2034 1.2034 1.2388 0.9714 0.9714 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3078.09605362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07002837 PAW double counting = 5962.58456096 -5901.16418618 entropy T*S EENTRO = 0.01415257 eigenvalues EBANDS = -566.89150370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08886215 eV energy without entropy = -91.10301472 energy(sigma->0) = -91.09357967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 459 total energy-change (2. order) :-0.8501332E-04 (-0.2354250E-05) number of electron 50.0000211 magnetization augmentation part 2.0673548 magnetization Broyden mixing: rms(total) = 0.66090E-03 rms(broyden)= 0.66050E-03 rms(prec ) = 0.84015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0723 7.6882 4.5508 2.7413 2.5126 1.8050 1.5084 1.1467 1.1467 1.1498 1.1498 0.9505 0.9505 0.8699 0.8426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3078.09517700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07042595 PAW double counting = 5962.85156695 -5901.43134504 entropy T*S EENTRO = 0.01415354 eigenvalues EBANDS = -566.89271101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08894716 eV energy without entropy = -91.10310070 energy(sigma->0) = -91.09366500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6618324E-05 (-0.1726723E-06) number of electron 50.0000211 magnetization augmentation part 2.0673548 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.75898826 -Hartree energ DENC = -3078.09882942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07066880 PAW double counting = 5963.20992816 -5901.78974976 entropy T*S EENTRO = 0.01415330 eigenvalues EBANDS = -566.88926431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08895378 eV energy without entropy = -91.10310708 energy(sigma->0) = -91.09367154 -------------------------------------------------------------------------------------------------------- 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 -79.6214 2 -79.6831 3 -79.6798 4 -79.8063 5 -93.0782 6 -93.0567 7 -93.2026 8 -93.1793 9 -39.6336 10 -39.6227 11 -39.6350 12 -39.5762 13 -39.8066 14 -39.7793 15 -40.6484 16 -39.6461 17 -39.7703 18 -40.6695 E-fermi : -5.7218 XC(G=0): -2.5779 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3560 2.00000 2 -23.8094 2.00000 3 -23.7881 2.00000 4 -23.2192 2.00000 5 -14.2955 2.00000 6 -13.0568 2.00000 7 -13.0192 2.00000 8 -11.0222 2.00000 9 -10.4026 2.00000 10 -9.7859 2.00000 11 -9.5772 2.00000 12 -9.2548 2.00000 13 -9.2471 2.00000 14 -8.9973 2.00000 15 -8.7414 2.00000 16 -8.4641 2.00000 17 -8.1132 2.00000 18 -7.6803 2.00000 19 -7.5395 2.00000 20 -7.1496 2.00000 21 -6.8650 2.00000 22 -6.7574 2.00000 23 -6.2049 2.00335 24 -6.1981 2.00386 25 -5.8857 1.98976 26 0.1954 0.00000 27 0.3417 0.00000 28 0.4588 0.00000 29 0.6369 0.00000 30 0.6969 0.00000 31 1.3196 0.00000 32 1.4275 0.00000 33 1.4959 0.00000 34 1.5529 0.00000 35 1.7654 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3565 2.00000 2 -23.8098 2.00000 3 -23.7886 2.00000 4 -23.2197 2.00000 5 -14.2957 2.00000 6 -13.0571 2.00000 7 -13.0197 2.00000 8 -11.0227 2.00000 9 -10.4013 2.00000 10 -9.7872 2.00000 11 -9.5777 2.00000 12 -9.2552 2.00000 13 -9.2482 2.00000 14 -8.9974 2.00000 15 -8.7415 2.00000 16 -8.4647 2.00000 17 -8.1138 2.00000 18 -7.6812 2.00000 19 -7.5404 2.00000 20 -7.1508 2.00000 21 -6.8663 2.00000 22 -6.7586 2.00000 23 -6.2061 2.00326 24 -6.1933 2.00427 25 -5.8927 2.00542 26 0.2992 0.00000 27 0.3647 0.00000 28 0.5391 0.00000 29 0.6432 0.00000 30 0.6699 0.00000 31 0.9567 0.00000 32 1.4542 0.00000 33 1.4883 0.00000 34 1.7087 0.00000 35 1.7431 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3564 2.00000 2 -23.8098 2.00000 3 -23.7887 2.00000 4 -23.2196 2.00000 5 -14.2950 2.00000 6 -13.0573 2.00000 7 -13.0216 2.00000 8 -11.0204 2.00000 9 -10.3791 2.00000 10 -9.7920 2.00000 11 -9.6286 2.00000 12 -9.2778 2.00000 13 -9.2459 2.00000 14 -8.9809 2.00000 15 -8.6784 2.00000 16 -8.4646 2.00000 17 -8.1388 2.00000 18 -7.6736 2.00000 19 -7.5391 2.00000 20 -7.1511 2.00000 21 -6.8641 2.00000 22 -6.7726 2.00000 23 -6.2128 2.00283 24 -6.1972 2.00394 25 -5.8810 1.97803 26 0.2745 0.00000 27 0.4147 0.00000 28 0.5088 0.00000 29 0.5744 0.00000 30 0.9372 0.00000 31 1.1570 0.00000 32 1.2791 0.00000 33 1.3789 0.00000 34 1.5133 0.00000 35 1.7366 0.00000 k-point 4 : 0.0000 0.0000 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0.404E+01 0.124E+02 0.116E+02 0.270E-02 -.275E-02 0.572E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70398 2.19355 4.88919 0.162943 -0.141582 -0.051866 5.52282 4.56860 4.00082 0.173563 0.236266 -0.055843 3.30792 3.59305 6.71766 0.087482 -0.526727 0.010685 3.66938 5.88358 5.40308 -0.589163 0.001967 0.565662 3.34649 2.23005 5.79857 -0.130560 -0.065944 0.109583 6.01033 3.07393 4.42233 0.117704 -0.449678 0.136949 2.95530 5.18364 6.73688 0.266790 -0.000481 -0.399399 5.03835 6.05438 4.51477 0.122878 -0.236025 -0.493702 3.36191 1.06903 6.72748 -0.015848 0.003554 -0.031359 2.16901 2.20497 4.88372 -0.000771 -0.014315 0.030611 6.62090 2.35620 3.26889 -0.071248 0.153242 -0.018137 6.98635 3.17754 5.54450 -0.004116 -0.006112 0.046292 1.48647 5.30418 6.76204 -0.241763 0.275687 -0.393453 3.44946 5.67654 8.03188 0.344502 0.351581 0.081496 3.31253 8.38505 4.16556 0.153607 0.336854 -1.122299 4.93144 6.77823 3.21336 -0.408666 0.105740 0.275650 6.03754 6.72328 5.36396 0.277626 0.039036 0.226368 3.19069 8.26937 4.86587 -0.244959 -0.063061 1.082762 ----------------------------------------------------------------------------------- total drift: 0.010818 0.008462 -0.008048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0889537772 eV energy without entropy= -91.1031070757 energy(sigma->0) = -91.09367154 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.219 2 1.237 2.980 0.005 4.222 3 1.237 2.980 0.005 4.222 4 1.233 2.970 0.005 4.208 5 0.673 0.961 0.310 1.943 6 0.672 0.965 0.313 1.950 7 0.673 0.961 0.305 1.939 8 0.672 0.958 0.307 1.937 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.154 0.001 0.000 0.154 14 0.154 0.001 0.000 0.155 15 0.164 0.001 0.000 0.165 16 0.151 0.001 0.000 0.152 17 0.154 0.001 0.000 0.155 18 0.163 0.001 0.000 0.165 -------------------------------------------------- tot 9.18 15.76 1.25 26.20 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 147.353 User time (sec): 146.685 System time (sec): 0.668 Elapsed time (sec): 147.479 Maximum memory used (kb): 888760. Average memory used (kb): N/A Minor page faults: 161456 Major page faults: 0 Voluntary context switches: 1825