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 07:11:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.225 0.493- 5 1.64 6 1.64 2 0.593 0.457 0.418- 6 1.64 8 1.64 3 0.313 0.349 0.676- 7 1.65 5 1.65 4 0.375 0.570 0.534- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.297 0.451- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.448- 16 1.49 17 1.49 4 1.64 2 1.64 9 0.332 0.097 0.661- 5 1.48 10 0.219 0.216 0.478- 5 1.49 11 0.663 0.230 0.328- 6 1.49 12 0.710 0.285 0.564- 6 1.49 13 0.157 0.553 0.659- 7 1.49 14 0.366 0.568 0.791- 7 1.49 15 0.311 0.909 0.474- 18 0.76 16 0.472 0.654 0.318- 8 1.49 17 0.600 0.687 0.527- 8 1.49 18 0.270 0.846 0.463- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471995130 0.225341060 0.493188780 0.592664800 0.456697890 0.417540330 0.313205480 0.349040210 0.676407500 0.374597890 0.570151120 0.534080220 0.330746800 0.218883270 0.576595470 0.613550560 0.297182280 0.451266210 0.300394520 0.513300550 0.669188510 0.511868930 0.596522900 0.448427220 0.331771140 0.097062050 0.661411120 0.219271640 0.216153740 0.477972590 0.663251450 0.230225180 0.328309510 0.710148450 0.284908870 0.564439150 0.157367440 0.552851610 0.659382160 0.365725670 0.568499280 0.791183160 0.311314240 0.908778720 0.474164050 0.471847310 0.654097160 0.317508200 0.600027700 0.686567950 0.527463910 0.270337100 0.846254030 0.462529610 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) 0.47199513 0.22534106 0.49318878 0.59266480 0.45669789 0.41754033 0.31320548 0.34904021 0.67640750 0.37459789 0.57015112 0.53408022 0.33074680 0.21888327 0.57659547 0.61355056 0.29718228 0.45126621 0.30039452 0.51330055 0.66918851 0.51186893 0.59652290 0.44842722 0.33177114 0.09706205 0.66141112 0.21927164 0.21615374 0.47797259 0.66325145 0.23022518 0.32830951 0.71014845 0.28490887 0.56443915 0.15736744 0.55285161 0.65938216 0.36572567 0.56849928 0.79118316 0.31131424 0.90877872 0.47416405 0.47184731 0.65409716 0.31750820 0.60002770 0.68656795 0.52746391 0.27033710 0.84625403 0.46252961 position of ions in cartesian coordinates (Angst): 4.71995130 2.25341060 4.93188780 5.92664800 4.56697890 4.17540330 3.13205480 3.49040210 6.76407500 3.74597890 5.70151120 5.34080220 3.30746800 2.18883270 5.76595470 6.13550560 2.97182280 4.51266210 3.00394520 5.13300550 6.69188510 5.11868930 5.96522900 4.48427220 3.31771140 0.97062050 6.61411120 2.19271640 2.16153740 4.77972590 6.63251450 2.30225180 3.28309510 7.10148450 2.84908870 5.64439150 1.57367440 5.52851610 6.59382160 3.65725670 5.68499280 7.91183160 3.11314240 9.08778720 4.74164050 4.71847310 6.54097160 3.17508200 6.00027700 6.86567950 5.27463910 2.70337100 8.46254030 4.62529610 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4060 (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) : 0.3736496E+03 (-0.1427987E+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 = 1067.70002987 -Hartree energ DENC = -2859.34886116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04619208 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00672882 eigenvalues EBANDS = -267.47927679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.64963081 eV energy without entropy = 373.64290199 energy(sigma->0) = 373.64738787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3709833E+03 (-0.3592797E+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 = 1067.70002987 -Hartree energ DENC = -2859.34886116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04619208 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00664283 eigenvalues EBANDS = -638.46250689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.66631472 eV energy without entropy = 2.65967189 energy(sigma->0) = 2.66410044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9931972E+02 (-0.9901605E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -2859.34886116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04619208 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01423390 eigenvalues EBANDS = -737.78982218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.65340951 eV energy without entropy = -96.66764340 energy(sigma->0) = -96.65815414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4577526E+01 (-0.4565574E+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 = 1067.70002987 -Hartree energ DENC = -2859.34886116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04619208 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01736077 eigenvalues EBANDS = -742.37047463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23093508 eV energy without entropy = -101.24829585 energy(sigma->0) = -101.23672200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9064875E-01 (-0.9059899E-01) number of electron 49.9999902 magnetization augmentation part 2.7018867 magnetization Broyden mixing: rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01 rms(prec ) = 0.27715E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -2859.34886116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04619208 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01705938 eigenvalues EBANDS = -742.46082200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32158384 eV energy without entropy = -101.33864321 energy(sigma->0) = -101.32727030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8671092E+01 (-0.3097569E+01) number of electron 49.9999919 magnetization augmentation part 2.1328310 magnetization Broyden mixing: rms(total) = 0.11864E+01 rms(broyden)= 0.11861E+01 rms(prec ) = 0.13185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 1.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -2961.25932432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88686998 PAW double counting = 3154.70297814 -3093.09569351 entropy T*S EENTRO = 0.01911075 eigenvalues EBANDS = -637.23961398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65049187 eV energy without entropy = -92.66960262 energy(sigma->0) = -92.65686212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8609479E+00 (-0.1722106E+00) number of electron 49.9999921 magnetization augmentation part 2.0472214 magnetization Broyden mixing: rms(total) = 0.47947E+00 rms(broyden)= 0.47940E+00 rms(prec ) = 0.58269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.1162 1.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -2987.56592404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06526999 PAW double counting = 4863.67996206 -4802.19802098 entropy T*S EENTRO = 0.01634010 eigenvalues EBANDS = -612.12235214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78954395 eV energy without entropy = -91.80588405 energy(sigma->0) = -91.79499065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3742811E+00 (-0.5459526E-01) number of electron 49.9999920 magnetization augmentation part 2.0660207 magnetization Broyden mixing: rms(total) = 0.16101E+00 rms(broyden)= 0.16099E+00 rms(prec ) = 0.21937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 2.1904 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3003.10673426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37112596 PAW double counting = 5636.84565164 -5575.37548353 entropy T*S EENTRO = 0.01439689 eigenvalues EBANDS = -597.49940059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41526283 eV energy without entropy = -91.42965972 energy(sigma->0) = -91.42006180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7949008E-01 (-0.1302384E-01) number of electron 49.9999920 magnetization augmentation part 2.0681664 magnetization Broyden mixing: rms(total) = 0.41822E-01 rms(broyden)= 0.41801E-01 rms(prec ) = 0.83972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 2.4414 1.0975 1.0975 1.6744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3018.67209413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36785104 PAW double counting = 5932.61328891 -5871.19610673 entropy T*S EENTRO = 0.01426335 eigenvalues EBANDS = -582.79815627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33577275 eV energy without entropy = -91.35003610 energy(sigma->0) = -91.34052720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7869248E-02 (-0.4410862E-02) number of electron 49.9999920 magnetization augmentation part 2.0577195 magnetization Broyden mixing: rms(total) = 0.29900E-01 rms(broyden)= 0.29888E-01 rms(prec ) = 0.52180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 2.4945 2.4945 0.9520 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3028.48759905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75795058 PAW double counting = 5946.95199629 -5885.54965623 entropy T*S EENTRO = 0.01461379 eigenvalues EBANDS = -573.35038995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32790350 eV energy without entropy = -91.34251729 energy(sigma->0) = -91.33277476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4859286E-02 (-0.1299956E-02) number of electron 49.9999920 magnetization augmentation part 2.0650746 magnetization Broyden mixing: rms(total) = 0.14356E-01 rms(broyden)= 0.14348E-01 rms(prec ) = 0.29185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6760 2.8472 1.9846 1.9846 0.9410 1.1492 1.1492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3029.62000756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66005288 PAW double counting = 5864.75107328 -5803.30140680 entropy T*S EENTRO = 0.01460182 eigenvalues EBANDS = -572.17225747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33276279 eV energy without entropy = -91.34736461 energy(sigma->0) = -91.33763006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2973780E-02 (-0.2677238E-03) number of electron 49.9999920 magnetization augmentation part 2.0654454 magnetization Broyden mixing: rms(total) = 0.11231E-01 rms(broyden)= 0.11230E-01 rms(prec ) = 0.19038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8097 3.7043 2.5027 2.1635 1.1643 1.1643 0.9385 1.0303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3032.56628855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76007116 PAW double counting = 5884.22311421 -5822.77108060 entropy T*S EENTRO = 0.01460055 eigenvalues EBANDS = -569.33133441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33573657 eV energy without entropy = -91.35033712 energy(sigma->0) = -91.34060342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3725712E-02 (-0.2459696E-03) number of electron 49.9999920 magnetization augmentation part 2.0616986 magnetization Broyden mixing: rms(total) = 0.52600E-02 rms(broyden)= 0.52541E-02 rms(prec ) = 0.91304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8538 4.3371 2.5090 2.2213 1.4755 0.9688 1.0240 1.1475 1.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.44703108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79215824 PAW double counting = 5890.93632707 -5829.48876354 entropy T*S EENTRO = 0.01467023 eigenvalues EBANDS = -567.48200427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33946228 eV energy without entropy = -91.35413251 energy(sigma->0) = -91.34435236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3091312E-02 (-0.7175324E-04) number of electron 49.9999920 magnetization augmentation part 2.0631174 magnetization Broyden mixing: rms(total) = 0.24328E-02 rms(broyden)= 0.24305E-02 rms(prec ) = 0.46338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9736 5.7750 2.7346 2.3142 1.7468 1.0960 1.0960 0.9320 1.0339 1.0339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.64714354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77713506 PAW double counting = 5888.34390713 -5826.89335449 entropy T*S EENTRO = 0.01469904 eigenvalues EBANDS = -567.27297785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34255359 eV energy without entropy = -91.35725263 energy(sigma->0) = -91.34745327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1343400E-02 (-0.1392903E-04) number of electron 49.9999920 magnetization augmentation part 2.0627541 magnetization Broyden mixing: rms(total) = 0.19793E-02 rms(broyden)= 0.19790E-02 rms(prec ) = 0.32847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9281 5.9937 2.7441 2.0717 2.0717 0.9431 0.9431 1.1385 1.1385 1.1183 1.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.85579559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78168520 PAW double counting = 5890.48486461 -5829.03652491 entropy T*S EENTRO = 0.01470072 eigenvalues EBANDS = -567.06800809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34389699 eV energy without entropy = -91.35859771 energy(sigma->0) = -91.34879723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1075420E-02 (-0.1592623E-04) number of electron 49.9999920 magnetization augmentation part 2.0630738 magnetization Broyden mixing: rms(total) = 0.11889E-02 rms(broyden)= 0.11875E-02 rms(prec ) = 0.19591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0203 6.8267 3.2532 2.5659 2.0266 1.2895 1.1630 1.1630 0.9252 0.9252 1.0425 1.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.77668436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77410802 PAW double counting = 5886.69589936 -5825.24591974 entropy T*S EENTRO = 0.01467590 eigenvalues EBANDS = -567.14223265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34497241 eV energy without entropy = -91.35964831 energy(sigma->0) = -91.34986438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.4002244E-03 (-0.3282016E-05) number of electron 49.9999920 magnetization augmentation part 2.0630873 magnetization Broyden mixing: rms(total) = 0.11731E-02 rms(broyden)= 0.11730E-02 rms(prec ) = 0.15681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0587 7.1841 3.6474 2.6001 2.1698 1.8486 1.0761 1.0761 1.1438 1.1438 0.9525 0.9525 0.9099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.79570323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77457690 PAW double counting = 5887.61068161 -5826.16099019 entropy T*S EENTRO = 0.01468125 eigenvalues EBANDS = -567.12380005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34537263 eV energy without entropy = -91.36005389 energy(sigma->0) = -91.35026639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2015485E-03 (-0.3660041E-05) number of electron 49.9999920 magnetization augmentation part 2.0629910 magnetization Broyden mixing: rms(total) = 0.52666E-03 rms(broyden)= 0.52592E-03 rms(prec ) = 0.69610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1029 7.4370 4.3096 2.5921 2.5921 1.8032 1.0772 1.0772 1.1576 1.1576 1.2688 0.9459 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.77128267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77383502 PAW double counting = 5886.96139681 -5825.51158778 entropy T*S EENTRO = 0.01469421 eigenvalues EBANDS = -567.14781083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34557418 eV energy without entropy = -91.36026839 energy(sigma->0) = -91.35047225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7815693E-04 (-0.7909474E-06) number of electron 49.9999920 magnetization augmentation part 2.0629324 magnetization Broyden mixing: rms(total) = 0.25524E-03 rms(broyden)= 0.25514E-03 rms(prec ) = 0.34544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1035 7.7745 4.5181 2.6734 2.5296 1.8505 1.8505 1.0710 1.0710 1.1499 1.1499 0.9639 0.9639 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.76405481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77362379 PAW double counting = 5887.16479850 -5825.71511021 entropy T*S EENTRO = 0.01469101 eigenvalues EBANDS = -567.15478168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34565234 eV energy without entropy = -91.36034335 energy(sigma->0) = -91.35054934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.2385827E-04 (-0.4058766E-06) number of electron 49.9999920 magnetization augmentation part 2.0628563 magnetization Broyden mixing: rms(total) = 0.18359E-03 rms(broyden)= 0.18345E-03 rms(prec ) = 0.23753E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0769 7.8520 4.7210 2.7591 2.5098 1.8727 1.8727 1.0732 1.0732 1.1637 1.1637 1.1411 1.1411 0.9469 0.9469 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.77983095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77459078 PAW double counting = 5887.75923933 -5826.30976700 entropy T*S EENTRO = 0.01468949 eigenvalues EBANDS = -567.13977891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34567620 eV energy without entropy = -91.36036569 energy(sigma->0) = -91.35057269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.9388770E-05 (-0.1240397E-06) number of electron 49.9999920 magnetization augmentation part 2.0628563 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70002987 -Hartree energ DENC = -3034.77544945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77439669 PAW double counting = 5887.53903253 -5826.08950545 entropy T*S EENTRO = 0.01468852 eigenvalues EBANDS = -567.14402950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34568559 eV energy without entropy = -91.36037410 energy(sigma->0) = -91.35058176 -------------------------------------------------------------------------------------------------------- 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 -79.7286 2 -79.7061 3 -79.7122 4 -79.7785 5 -93.1569 6 -93.1579 7 -93.1886 8 -93.1518 9 -39.6997 10 -39.6565 11 -39.6709 12 -39.6261 13 -39.7137 14 -39.7195 15 -40.4179 16 -39.6622 17 -39.6828 18 -40.4149 E-fermi : -5.7011 XC(G=0): -2.6027 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3290 2.00000 2 -23.8155 2.00000 3 -23.7863 2.00000 4 -23.2585 2.00000 5 -14.3149 2.00000 6 -13.1665 2.00000 7 -13.0122 2.00000 8 -11.1103 2.00000 9 -10.2591 2.00000 10 -9.6052 2.00000 11 -9.3472 2.00000 12 -9.1943 2.00000 13 -9.1389 2.00000 14 -9.0717 2.00000 15 -8.7808 2.00000 16 -8.6079 2.00000 17 -8.1547 2.00000 18 -7.6375 2.00000 19 -7.5725 2.00000 20 -7.2493 2.00000 21 -7.0439 2.00000 22 -6.8938 2.00000 23 -6.1879 2.00310 24 -6.1554 2.00605 25 -5.8642 1.98772 26 0.1618 0.00000 27 0.4013 0.00000 28 0.5266 0.00000 29 0.5524 0.00000 30 0.7273 0.00000 31 1.3011 0.00000 32 1.3818 0.00000 33 1.5058 0.00000 34 1.6011 0.00000 35 1.6826 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3294 2.00000 2 -23.8160 2.00000 3 -23.7868 2.00000 4 -23.2590 2.00000 5 -14.3151 2.00000 6 -13.1669 2.00000 7 -13.0124 2.00000 8 -11.1109 2.00000 9 -10.2574 2.00000 10 -9.6072 2.00000 11 -9.3469 2.00000 12 -9.1959 2.00000 13 -9.1395 2.00000 14 -9.0719 2.00000 15 -8.7810 2.00000 16 -8.6082 2.00000 17 -8.1556 2.00000 18 -7.6390 2.00000 19 -7.5728 2.00000 20 -7.2499 2.00000 21 -7.0444 2.00000 22 -6.8948 2.00000 23 -6.1889 2.00303 24 -6.1541 2.00620 25 -5.8697 2.00044 26 0.2872 0.00000 27 0.3607 0.00000 28 0.5014 0.00000 29 0.7110 0.00000 30 0.7209 0.00000 31 0.9958 0.00000 32 1.3583 0.00000 33 1.5858 0.00000 34 1.6545 0.00000 35 1.6922 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3295 2.00000 2 -23.8159 2.00000 3 -23.7867 2.00000 4 -23.2590 2.00000 5 -14.3145 2.00000 6 -13.1680 2.00000 7 -13.0129 2.00000 8 -11.1102 2.00000 9 -10.2255 2.00000 10 -9.5931 2.00000 11 -9.4549 2.00000 12 -9.2706 2.00000 13 -9.1857 2.00000 14 -8.8860 2.00000 15 -8.7517 2.00000 16 -8.6061 2.00000 17 -8.1840 2.00000 18 -7.6375 2.00000 19 -7.5713 2.00000 20 -7.2497 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------------------------------------------------------------------------------------- Total -3.0450275 -3.0899363 -3.2473150 0.0577122 -0.2047884 -0.2411918 in kB -4.8786741 -4.9506259 -5.2027745 0.0924653 -0.3281074 -0.3864321 external PRESSURE = -5.0106915 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.128447 3.31771 0.97062 6.61411 0.006013 0.014040 0.032751 2.19272 2.16154 4.77973 -0.003484 0.004150 -0.012275 6.63251 2.30225 3.28310 0.001400 0.017343 0.015753 7.10148 2.84909 5.64439 -0.035928 -0.006502 -0.036799 1.57367 5.52852 6.59382 0.005887 -0.029163 0.025518 3.65726 5.68499 7.91183 -0.015885 -0.015554 -0.030945 3.11314 9.08779 4.74164 -0.099029 -0.151077 -0.033049 4.71847 6.54097 3.17508 0.025165 0.052079 0.026024 6.00028 6.86568 5.27464 0.052983 0.026084 -0.026598 2.70337 8.46254 4.62530 0.096651 0.148773 0.019258 ----------------------------------------------------------------------------------- total drift: -0.010514 -0.008072 -0.003542 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3456855871 eV energy without entropy= -91.3603741031 energy(sigma->0) = -91.35058176 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.979 0.004 4.217 2 1.235 2.975 0.005 4.215 3 1.238 2.966 0.005 4.209 4 1.235 2.978 0.005 4.218 5 0.672 0.954 0.305 1.931 6 0.671 0.953 0.307 1.930 7 0.673 0.955 0.303 1.931 8 0.673 0.956 0.308 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 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 153.484 User time (sec): 152.820 System time (sec): 0.664 Elapsed time (sec): 153.665 Maximum memory used (kb): 881100. Average memory used (kb): N/A Minor page faults: 126346 Major page faults: 0 Voluntary context switches: 2629