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 07:36:25 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 0.463 0.258 0.479- 5 1.64 6 1.64 2 0.556 0.477 0.350- 6 1.64 8 1.65 3 0.322 0.372 0.680- 5 1.64 7 1.65 4 0.270 0.636 0.625- 18 0.97 7 1.65 5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.331 0.121 0.644- 5 1.49 10 0.209 0.259 0.479- 5 1.49 11 0.664 0.251 0.327- 6 1.48 12 0.683 0.370 0.543- 6 1.49 13 0.107 0.494 0.749- 7 1.49 14 0.323 0.544 0.862- 7 1.49 15 0.405 0.680 0.309- 8 1.49 16 0.647 0.707 0.279- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.358 0.676 0.613- 4 0.97 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) 0.462968940 0.258380660 0.478882760 0.555728170 0.477498160 0.349676920 0.322407470 0.371799000 0.680039670 0.270342950 0.635892380 0.625095240 0.327138590 0.250071140 0.570280950 0.596433970 0.337959430 0.426080230 0.254019540 0.512261330 0.733504290 0.539928130 0.641041080 0.359393110 0.330526140 0.120985910 0.644457400 0.209130310 0.259268110 0.479400890 0.664451170 0.250528200 0.327184080 0.683414130 0.370386020 0.542900610 0.107280770 0.493983890 0.749127080 0.322556760 0.544237570 0.861809960 0.405303070 0.679858250 0.309172740 0.646799000 0.706881560 0.278805400 0.553363490 0.685886100 0.502206180 0.358293290 0.675598970 0.613040370 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) 0.46296894 0.25838066 0.47888276 0.55572817 0.47749816 0.34967692 0.32240747 0.37179900 0.68003967 0.27034295 0.63589238 0.62509524 0.32713859 0.25007114 0.57028095 0.59643397 0.33795943 0.42608023 0.25401954 0.51226133 0.73350429 0.53992813 0.64104108 0.35939311 0.33052614 0.12098591 0.64445740 0.20913031 0.25926811 0.47940089 0.66445117 0.25052820 0.32718408 0.68341413 0.37038602 0.54290061 0.10728077 0.49398389 0.74912708 0.32255676 0.54423757 0.86180996 0.40530307 0.67985825 0.30917274 0.64679900 0.70688156 0.27880540 0.55336349 0.68588610 0.50220618 0.35829329 0.67559897 0.61304037 position of ions in cartesian coordinates (Angst): 4.62968940 2.58380660 4.78882760 5.55728170 4.77498160 3.49676920 3.22407470 3.71799000 6.80039670 2.70342950 6.35892380 6.25095240 3.27138590 2.50071140 5.70280950 5.96433970 3.37959430 4.26080230 2.54019540 5.12261330 7.33504290 5.39928130 6.41041080 3.59393110 3.30526140 1.20985910 6.44457400 2.09130310 2.59268110 4.79400890 6.64451170 2.50528200 3.27184080 6.83414130 3.70386020 5.42900610 1.07280770 4.93983890 7.49127080 3.22556760 5.44237570 8.61809960 4.05303070 6.79858250 3.09172740 6.46799000 7.06881560 2.78805400 5.53363490 6.85886100 5.02206180 3.58293290 6.75598970 6.13040370 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4047 (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) : 0.3653051E+03 (-0.1429690E+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 = 833.13690277 -Hartree energ DENC = -2628.11931925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82337539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00164056 eigenvalues EBANDS = -272.26233932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.30507815 eV energy without entropy = 365.30343758 energy(sigma->0) = 365.30453129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3620680E+03 (-0.3489613E+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 = 833.13690277 -Hartree energ DENC = -2628.11931925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82337539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00270469 eigenvalues EBANDS = -634.33143390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23704769 eV energy without entropy = 3.23434300 energy(sigma->0) = 3.23614613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9869841E+02 (-0.9835377E+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 = 833.13690277 -Hartree energ DENC = -2628.11931925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82337539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02054758 eigenvalues EBANDS = -733.04769072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46136624 eV energy without entropy = -95.48191382 energy(sigma->0) = -95.46821543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4752477E+01 (-0.4740104E+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 = 833.13690277 -Hartree energ DENC = -2628.11931925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82337539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03029688 eigenvalues EBANDS = -737.80991688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21384309 eV energy without entropy = -100.24413998 energy(sigma->0) = -100.22394205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9389604E-01 (-0.9385027E-01) number of electron 50.0000039 magnetization augmentation part 2.6714591 magnetization Broyden mixing: rms(total) = 0.22179E+01 rms(broyden)= 0.22168E+01 rms(prec ) = 0.27282E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2628.11931925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82337539 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02984858 eigenvalues EBANDS = -737.90336461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30773913 eV energy without entropy = -100.33758771 energy(sigma->0) = -100.31768866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8616767E+01 (-0.3103520E+01) number of electron 50.0000033 magnetization augmentation part 2.1073975 magnetization Broyden mixing: rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01 rms(prec ) = 0.12981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1651 1.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2731.06811670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58994089 PAW double counting = 3099.85197168 -3038.26262779 entropy T*S EENTRO = 0.02177942 eigenvalues EBANDS = -631.59597365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69097219 eV energy without entropy = -91.71275161 energy(sigma->0) = -91.69823200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7999613E+00 (-0.1825088E+00) number of electron 50.0000032 magnetization augmentation part 2.0210832 magnetization Broyden mixing: rms(total) = 0.48393E+00 rms(broyden)= 0.48386E+00 rms(prec ) = 0.58925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 1.1415 1.3807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2756.98114018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66528982 PAW double counting = 4713.91672852 -4652.43290372 entropy T*S EENTRO = 0.01962158 eigenvalues EBANDS = -606.85066086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89101088 eV energy without entropy = -90.91063246 energy(sigma->0) = -90.89755140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3762683E+00 (-0.5518105E-01) number of electron 50.0000032 magnetization augmentation part 2.0443000 magnetization Broyden mixing: rms(total) = 0.16785E+00 rms(broyden)= 0.16783E+00 rms(prec ) = 0.22734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2049 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2771.80202686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90048530 PAW double counting = 5424.29865864 -5362.81528320 entropy T*S EENTRO = 0.01812211 eigenvalues EBANDS = -592.88675257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51474262 eV energy without entropy = -90.53286473 energy(sigma->0) = -90.52078332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8345247E-01 (-0.1339449E-01) number of electron 50.0000032 magnetization augmentation part 2.0473827 magnetization Broyden mixing: rms(total) = 0.42311E-01 rms(broyden)= 0.42289E-01 rms(prec ) = 0.83489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 2.3925 1.1060 1.1060 1.5330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2787.69776072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93278056 PAW double counting = 5732.57871227 -5671.15109854 entropy T*S EENTRO = 0.01735847 eigenvalues EBANDS = -577.88333615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43129015 eV energy without entropy = -90.44864862 energy(sigma->0) = -90.43707630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4677086E-02 (-0.4656119E-02) number of electron 50.0000032 magnetization augmentation part 2.0363345 magnetization Broyden mixing: rms(total) = 0.31897E-01 rms(broyden)= 0.31883E-01 rms(prec ) = 0.53391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 2.2954 2.2954 0.9161 1.1210 1.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2796.46466913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30681927 PAW double counting = 5769.35928210 -5707.94603975 entropy T*S EENTRO = 0.01693402 eigenvalues EBANDS = -569.47099353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42661306 eV energy without entropy = -90.44354708 energy(sigma->0) = -90.43225773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3935580E-02 (-0.7064974E-03) number of electron 50.0000032 magnetization augmentation part 2.0391670 magnetization Broyden mixing: rms(total) = 0.12885E-01 rms(broyden)= 0.12884E-01 rms(prec ) = 0.31082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5512 2.6714 1.9346 1.0144 1.2165 1.2353 1.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2797.17216659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24285772 PAW double counting = 5713.82786069 -5652.38063795 entropy T*S EENTRO = 0.01661255 eigenvalues EBANDS = -568.73712902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43054864 eV energy without entropy = -90.44716119 energy(sigma->0) = -90.43608616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3586939E-02 (-0.7100495E-03) number of electron 50.0000032 magnetization augmentation part 2.0437296 magnetization Broyden mixing: rms(total) = 0.13534E-01 rms(broyden)= 0.13523E-01 rms(prec ) = 0.23304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 2.6238 2.5762 0.9509 1.1184 1.1184 1.0855 1.0855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2799.53175991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31380221 PAW double counting = 5713.72842971 -5652.26878744 entropy T*S EENTRO = 0.01621953 eigenvalues EBANDS = -566.46409364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43413558 eV energy without entropy = -90.45035511 energy(sigma->0) = -90.43954209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2379770E-02 (-0.1753235E-03) number of electron 50.0000032 magnetization augmentation part 2.0417467 magnetization Broyden mixing: rms(total) = 0.74568E-02 rms(broyden)= 0.74551E-02 rms(prec ) = 0.14498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 3.2491 2.5725 1.9613 0.9260 1.0857 1.0857 1.0921 1.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2800.45241345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30880844 PAW double counting = 5698.28790163 -5636.82777070 entropy T*S EENTRO = 0.01620985 eigenvalues EBANDS = -565.54130509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43651535 eV energy without entropy = -90.45272520 energy(sigma->0) = -90.44191863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3091750E-02 (-0.1384037E-03) number of electron 50.0000032 magnetization augmentation part 2.0404057 magnetization Broyden mixing: rms(total) = 0.64202E-02 rms(broyden)= 0.64170E-02 rms(prec ) = 0.97065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7076 4.3797 2.4440 2.3866 1.1416 1.1416 1.0636 0.8911 0.9600 0.9600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2801.83695304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34127874 PAW double counting = 5706.75378220 -5645.29386658 entropy T*S EENTRO = 0.01606782 eigenvalues EBANDS = -564.19197020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43960710 eV energy without entropy = -90.45567492 energy(sigma->0) = -90.44496304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1792963E-02 (-0.3391692E-04) number of electron 50.0000032 magnetization augmentation part 2.0393933 magnetization Broyden mixing: rms(total) = 0.52523E-02 rms(broyden)= 0.52513E-02 rms(prec ) = 0.75024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7434 4.9858 2.5716 2.4432 1.0645 1.0645 1.3121 1.0747 1.0747 0.9213 0.9213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.37245322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35686087 PAW double counting = 5711.42800031 -5649.97082259 entropy T*S EENTRO = 0.01596910 eigenvalues EBANDS = -563.67100850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44140006 eV energy without entropy = -90.45736917 energy(sigma->0) = -90.44672310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1416493E-02 (-0.9683281E-04) number of electron 50.0000032 magnetization augmentation part 2.0415699 magnetization Broyden mixing: rms(total) = 0.35627E-02 rms(broyden)= 0.35573E-02 rms(prec ) = 0.49939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8632 6.0574 2.9536 2.5550 1.8373 1.0146 1.0146 1.1171 1.1171 0.9780 0.9780 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.28389479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34136432 PAW double counting = 5705.43647802 -5643.97469176 entropy T*S EENTRO = 0.01593008 eigenvalues EBANDS = -563.75005640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44281655 eV energy without entropy = -90.45874663 energy(sigma->0) = -90.44812658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7688188E-03 (-0.1291735E-04) number of electron 50.0000032 magnetization augmentation part 2.0416018 magnetization Broyden mixing: rms(total) = 0.32036E-02 rms(broyden)= 0.32034E-02 rms(prec ) = 0.40145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8758 6.5119 3.0911 2.4133 2.2558 1.0312 1.0312 1.1413 1.1413 1.0006 1.0006 0.9991 0.8919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.32275107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33905943 PAW double counting = 5706.22454498 -5644.76306064 entropy T*S EENTRO = 0.01595035 eigenvalues EBANDS = -563.70938238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44358537 eV energy without entropy = -90.45953573 energy(sigma->0) = -90.44890216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3069356E-03 (-0.1056158E-04) number of electron 50.0000032 magnetization augmentation part 2.0413852 magnetization Broyden mixing: rms(total) = 0.13186E-02 rms(broyden)= 0.13173E-02 rms(prec ) = 0.17127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9383 6.9614 3.5721 2.4411 2.4411 1.6837 1.0569 1.0569 1.1309 1.1309 0.9826 0.9826 0.8788 0.8788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.28444812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33591496 PAW double counting = 5707.21987980 -5645.75789842 entropy T*S EENTRO = 0.01594866 eigenvalues EBANDS = -563.74534315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44389231 eV energy without entropy = -90.45984097 energy(sigma->0) = -90.44920853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1555511E-03 (-0.5379756E-05) number of electron 50.0000032 magnetization augmentation part 2.0407909 magnetization Broyden mixing: rms(total) = 0.84244E-03 rms(broyden)= 0.84133E-03 rms(prec ) = 0.10394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9242 7.1861 3.9528 2.6489 2.2069 1.8312 1.0400 1.0400 1.1159 1.1159 1.0841 1.0841 0.9790 0.8323 0.8217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.33250542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33949657 PAW double counting = 5710.01954701 -5648.55850642 entropy T*S EENTRO = 0.01594319 eigenvalues EBANDS = -563.70007674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44404786 eV energy without entropy = -90.45999105 energy(sigma->0) = -90.44936226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3437376E-04 (-0.3988209E-06) number of electron 50.0000032 magnetization augmentation part 2.0407491 magnetization Broyden mixing: rms(total) = 0.93870E-03 rms(broyden)= 0.93860E-03 rms(prec ) = 0.11502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9663 7.6098 4.1496 2.5218 2.3063 2.3063 1.0712 1.0712 1.3759 1.1243 1.1243 1.1045 1.1045 0.9247 0.8500 0.8500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.33553443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33982784 PAW double counting = 5709.81649529 -5648.35564081 entropy T*S EENTRO = 0.01595322 eigenvalues EBANDS = -563.69723731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44408223 eV energy without entropy = -90.46003546 energy(sigma->0) = -90.44939998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.3772496E-04 (-0.7843944E-06) number of electron 50.0000032 magnetization augmentation part 2.0407659 magnetization Broyden mixing: rms(total) = 0.54890E-03 rms(broyden)= 0.54878E-03 rms(prec ) = 0.69890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9329 7.6310 4.3417 2.8096 2.8096 2.1074 1.4818 1.0624 1.0624 1.0529 1.0529 1.1039 1.1039 0.9238 0.8239 0.8239 0.7355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.32200586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33940415 PAW double counting = 5708.49441669 -5647.03357710 entropy T*S EENTRO = 0.01595477 eigenvalues EBANDS = -563.71036656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44411996 eV energy without entropy = -90.46007473 energy(sigma->0) = -90.44943822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7040110E-05 (-0.7268939E-06) number of electron 50.0000032 magnetization augmentation part 2.0407659 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.13690277 -Hartree energ DENC = -2802.30940984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33867587 PAW double counting = 5708.15543408 -5646.69436557 entropy T*S EENTRO = 0.01594723 eigenvalues EBANDS = -563.72246273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44412700 eV energy without entropy = -90.46007423 energy(sigma->0) = -90.44944274 -------------------------------------------------------------------------------------------------------- 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 -79.6846 2 -79.7368 3 -79.6387 4 -79.6213 5 -93.0960 6 -93.1362 7 -92.9785 8 -92.9041 9 -39.6176 10 -39.6054 11 -39.6734 12 -39.6475 13 -39.6319 14 -39.5882 15 -39.8090 16 -39.8297 17 -39.9532 18 -43.8909 E-fermi : -5.8045 XC(G=0): -2.6606 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1922 2.00000 2 -24.0137 2.00000 3 -23.6763 2.00000 4 -23.3347 2.00000 5 -14.1115 2.00000 6 -13.3897 2.00000 7 -12.6470 2.00000 8 -11.6058 2.00000 9 -10.6029 2.00000 10 -9.7086 2.00000 11 -9.4578 2.00000 12 -9.2533 2.00000 13 -9.0448 2.00000 14 -8.6090 2.00000 15 -8.4534 2.00000 16 -8.2196 2.00000 17 -7.9229 2.00000 18 -7.7483 2.00000 19 -7.1504 2.00000 20 -6.8713 2.00000 21 -6.7458 2.00000 22 -6.5653 2.00000 23 -6.3396 2.00102 24 -6.2184 2.01269 25 -5.9670 1.98649 26 -0.0271 0.00000 27 0.0320 0.00000 28 0.5355 0.00000 29 0.6633 0.00000 30 0.7151 0.00000 31 1.0811 0.00000 32 1.3706 0.00000 33 1.4950 0.00000 34 1.6313 0.00000 35 1.6382 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1928 2.00000 2 -24.0142 2.00000 3 -23.6767 2.00000 4 -23.3351 2.00000 5 -14.1117 2.00000 6 -13.3900 2.00000 7 -12.6476 2.00000 8 -11.6062 2.00000 9 -10.6024 2.00000 10 -9.7083 2.00000 11 -9.4605 2.00000 12 -9.2536 2.00000 13 -9.0446 2.00000 14 -8.6094 2.00000 15 -8.4535 2.00000 16 -8.2192 2.00000 17 -7.9240 2.00000 18 -7.7491 2.00000 19 -7.1526 2.00000 20 -6.8730 2.00000 21 -6.7463 2.00000 22 -6.5664 2.00000 23 -6.3426 2.00095 24 -6.2123 2.01407 25 -5.9727 1.99959 26 0.0133 0.00000 27 0.1136 0.00000 28 0.5794 0.00000 29 0.6727 0.00000 30 0.7755 0.00000 31 0.9313 0.00000 32 1.2263 0.00000 33 1.4266 0.00000 34 1.6296 0.00000 35 1.6838 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4441269992 eV energy without entropy= -90.4600742270 energy(sigma->0) = -90.44944274 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.979 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.236 2.974 0.005 4.214 4 1.246 2.944 0.010 4.200 5 0.670 0.956 0.309 1.936 6 0.670 0.956 0.308 1.934 7 0.674 0.959 0.298 1.931 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 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): 160.043 User time (sec): 159.095 System time (sec): 0.948 Elapsed time (sec): 160.232 Maximum memory used (kb): 888252. Average memory used (kb): N/A Minor page faults: 177252 Major page faults: 0 Voluntary context switches: 4130