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 02:10:11 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 0.214 0.494- 6 1.64 5 1.64 2 0.562 0.452 0.401- 8 1.64 6 1.64 3 0.327 0.353 0.676- 7 1.65 5 1.65 4 0.370 0.582 0.540- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.339 0.101 0.679- 5 1.48 10 0.218 0.211 0.494- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.151 0.539 0.657- 7 1.49 14 0.352 0.574 0.796- 7 1.49 15 0.323 0.884 0.416- 18 0.75 16 0.476 0.678 0.330- 8 1.48 17 0.612 0.665 0.536- 8 1.49 18 0.304 0.853 0.481- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471917660 0.214489050 0.494105410 0.561847110 0.452103450 0.400808540 0.326987520 0.353156430 0.676493540 0.370082070 0.582381900 0.539971230 0.335210420 0.216202110 0.585252250 0.603607270 0.299293840 0.444595300 0.297244310 0.514846610 0.670528910 0.508034780 0.598873480 0.451244450 0.338819840 0.100798530 0.678530230 0.217877090 0.210558430 0.493696630 0.658901410 0.231203310 0.324896930 0.702354790 0.307160550 0.556164790 0.151101920 0.538508020 0.657045650 0.351608650 0.574389470 0.795558980 0.322661620 0.883562620 0.415587070 0.476054860 0.677791860 0.329982940 0.612205060 0.664633370 0.535513680 0.303569770 0.852564960 0.481081420 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) 0.47191766 0.21448905 0.49410541 0.56184711 0.45210345 0.40080854 0.32698752 0.35315643 0.67649354 0.37008207 0.58238190 0.53997123 0.33521042 0.21620211 0.58525225 0.60360727 0.29929384 0.44459530 0.29724431 0.51484661 0.67052891 0.50803478 0.59887348 0.45124445 0.33881984 0.10079853 0.67853023 0.21787709 0.21055843 0.49369663 0.65890141 0.23120331 0.32489693 0.70235479 0.30716055 0.55616479 0.15110192 0.53850802 0.65704565 0.35160865 0.57438947 0.79555898 0.32266162 0.88356262 0.41558707 0.47605486 0.67779186 0.32998294 0.61220506 0.66463337 0.53551368 0.30356977 0.85256496 0.48108142 position of ions in cartesian coordinates (Angst): 4.71917660 2.14489050 4.94105410 5.61847110 4.52103450 4.00808540 3.26987520 3.53156430 6.76493540 3.70082070 5.82381900 5.39971230 3.35210420 2.16202110 5.85252250 6.03607270 2.99293840 4.44595300 2.97244310 5.14846610 6.70528910 5.08034780 5.98873480 4.51244450 3.38819840 1.00798530 6.78530230 2.17877090 2.10558430 4.93696630 6.58901410 2.31203310 3.24896930 7.02354790 3.07160550 5.56164790 1.51101920 5.38508020 6.57045650 3.51608650 5.74389470 7.95558980 3.22661620 8.83562620 4.15587070 4.76054860 6.77791860 3.29982940 6.12205060 6.64633370 5.35513680 3.03569770 8.52564960 4.81081420 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4067 (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) : 0.3745548E+03 (-0.1428107E+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 = 1076.34085915 -Hartree energ DENC = -2867.74584581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07839896 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01898590 eigenvalues EBANDS = -266.86241396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.55480224 eV energy without entropy = 374.53581634 energy(sigma->0) = 374.54847360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3720703E+03 (-0.3597479E+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 = 1076.34085915 -Hartree energ DENC = -2867.74584581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07839896 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00380480 eigenvalues EBANDS = -638.91753088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.48450421 eV energy without entropy = 2.48069941 energy(sigma->0) = 2.48323595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9929582E+02 (-0.9895991E+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 = 1076.34085915 -Hartree energ DENC = -2867.74584581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07839896 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01453556 eigenvalues EBANDS = -738.22408410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.81131825 eV energy without entropy = -96.82585381 energy(sigma->0) = -96.81616344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4436402E+01 (-0.4427141E+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 = 1076.34085915 -Hartree energ DENC = -2867.74584581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07839896 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01869100 eigenvalues EBANDS = -742.66464135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24772006 eV energy without entropy = -101.26641106 energy(sigma->0) = -101.25395039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8663347E-01 (-0.8659601E-01) number of electron 50.0000050 magnetization augmentation part 2.6995523 magnetization Broyden mixing: rms(total) = 0.22692E+01 rms(broyden)= 0.22684E+01 rms(prec ) = 0.27727E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -2867.74584581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07839896 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01834291 eigenvalues EBANDS = -742.75092674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33435353 eV energy without entropy = -101.35269645 energy(sigma->0) = -101.34046784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8661093E+01 (-0.3090705E+01) number of electron 50.0000041 magnetization augmentation part 2.1309882 magnetization Broyden mixing: rms(total) = 0.11909E+01 rms(broyden)= 0.11906E+01 rms(prec ) = 0.13233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1887 1.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -2969.74852970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91159214 PAW double counting = 3155.45662927 -3093.84741148 entropy T*S EENTRO = 0.01742978 eigenvalues EBANDS = -637.43898073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67326037 eV energy without entropy = -92.69069015 energy(sigma->0) = -92.67907029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8684206E+00 (-0.1712106E+00) number of electron 50.0000040 magnetization augmentation part 2.0450072 magnetization Broyden mixing: rms(total) = 0.47971E+00 rms(broyden)= 0.47965E+00 rms(prec ) = 0.58378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1122 1.4393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -2996.13382016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08927860 PAW double counting = 4871.49982996 -4810.01535932 entropy T*S EENTRO = 0.01547420 eigenvalues EBANDS = -612.23625336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80483974 eV energy without entropy = -91.82031394 energy(sigma->0) = -91.80999780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3769896E+00 (-0.5430948E-01) number of electron 50.0000041 magnetization augmentation part 2.0637269 magnetization Broyden mixing: rms(total) = 0.16323E+00 rms(broyden)= 0.16322E+00 rms(prec ) = 0.22257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1947 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3011.82695134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39291582 PAW double counting = 5640.22770213 -5578.75462923 entropy T*S EENTRO = 0.01426773 eigenvalues EBANDS = -597.45716555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42785009 eV energy without entropy = -91.44211782 energy(sigma->0) = -91.43260600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8240552E-01 (-0.1312865E-01) number of electron 50.0000041 magnetization augmentation part 2.0660842 magnetization Broyden mixing: rms(total) = 0.42451E-01 rms(broyden)= 0.42430E-01 rms(prec ) = 0.85883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5828 2.4428 1.0968 1.0968 1.6950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3027.63530356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39649701 PAW double counting = 5941.86769250 -5880.44708857 entropy T*S EENTRO = 0.01424773 eigenvalues EBANDS = -582.51750004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34544458 eV energy without entropy = -91.35969231 energy(sigma->0) = -91.35019382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8803633E-02 (-0.4610556E-02) number of electron 50.0000041 magnetization augmentation part 2.0553089 magnetization Broyden mixing: rms(total) = 0.30462E-01 rms(broyden)= 0.30450E-01 rms(prec ) = 0.53482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6477 2.4809 2.4809 0.9511 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3037.66220734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78843461 PAW double counting = 5953.98854596 -5892.58330756 entropy T*S EENTRO = 0.01459052 eigenvalues EBANDS = -572.85870748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33664094 eV energy without entropy = -91.35123147 energy(sigma->0) = -91.34150445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4402630E-02 (-0.1300629E-02) number of electron 50.0000041 magnetization augmentation part 2.0626662 magnetization Broyden mixing: rms(total) = 0.14132E-01 rms(broyden)= 0.14124E-01 rms(prec ) = 0.29902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6604 2.8075 1.9394 1.9394 0.9520 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3038.81228483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69129678 PAW double counting = 5872.78831482 -5811.33526196 entropy T*S EENTRO = 0.01451985 eigenvalues EBANDS = -571.66363859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34104357 eV energy without entropy = -91.35556343 energy(sigma->0) = -91.34588352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2971151E-02 (-0.2963741E-03) number of electron 50.0000041 magnetization augmentation part 2.0630866 magnetization Broyden mixing: rms(total) = 0.11305E-01 rms(broyden)= 0.11304E-01 rms(prec ) = 0.19531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7871 3.6499 2.5662 1.9958 0.9804 1.0199 1.1489 1.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3041.87255206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79165996 PAW double counting = 5889.57935441 -5828.12354050 entropy T*S EENTRO = 0.01448453 eigenvalues EBANDS = -568.70943140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34401472 eV energy without entropy = -91.35849925 energy(sigma->0) = -91.34884290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.3806630E-02 (-0.1533522E-03) number of electron 50.0000041 magnetization augmentation part 2.0605571 magnetization Broyden mixing: rms(total) = 0.44561E-02 rms(broyden)= 0.44528E-02 rms(prec ) = 0.88766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8614 4.3687 2.5333 2.1793 1.4876 0.9534 1.0422 1.1635 1.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3043.50206272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80736533 PAW double counting = 5890.63766668 -5829.18306720 entropy T*S EENTRO = 0.01452830 eigenvalues EBANDS = -567.09826209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34782135 eV energy without entropy = -91.36234966 energy(sigma->0) = -91.35266412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3443404E-02 (-0.6437482E-04) number of electron 50.0000041 magnetization augmentation part 2.0602135 magnetization Broyden mixing: rms(total) = 0.34389E-02 rms(broyden)= 0.34366E-02 rms(prec ) = 0.55607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9075 5.4222 2.6411 2.3571 1.5155 0.9163 1.0807 1.0807 1.0770 1.0770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.11749396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81408327 PAW double counting = 5897.36163655 -5835.90802724 entropy T*S EENTRO = 0.01456044 eigenvalues EBANDS = -566.49203415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35126476 eV energy without entropy = -91.36582520 energy(sigma->0) = -91.35611824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1317485E-02 (-0.1379218E-04) number of electron 50.0000041 magnetization augmentation part 2.0597032 magnetization Broyden mixing: rms(total) = 0.35371E-02 rms(broyden)= 0.35367E-02 rms(prec ) = 0.49170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9710 6.0869 2.7480 2.3032 1.9240 1.2381 1.2381 0.9567 0.9567 1.1290 1.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.32830115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81955859 PAW double counting = 5898.90947407 -5837.45761952 entropy T*S EENTRO = 0.01454396 eigenvalues EBANDS = -566.28624852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35258224 eV energy without entropy = -91.36712620 energy(sigma->0) = -91.35743023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1369144E-02 (-0.3766314E-04) number of electron 50.0000041 magnetization augmentation part 2.0609025 magnetization Broyden mixing: rms(total) = 0.21404E-02 rms(broyden)= 0.21376E-02 rms(prec ) = 0.29430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0015 6.8533 3.1943 2.5380 1.9736 1.1538 1.1538 1.1518 0.9683 0.9542 1.0377 1.0377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.15793132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80418341 PAW double counting = 5890.71267858 -5829.25779460 entropy T*S EENTRO = 0.01451174 eigenvalues EBANDS = -566.44560953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35395139 eV energy without entropy = -91.36846312 energy(sigma->0) = -91.35878863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2926357E-03 (-0.6336797E-05) number of electron 50.0000041 magnetization augmentation part 2.0608662 magnetization Broyden mixing: rms(total) = 0.12502E-02 rms(broyden)= 0.12498E-02 rms(prec ) = 0.16662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9574 7.0248 3.3082 2.5443 2.1144 1.0731 1.0731 1.4032 1.1390 1.1390 0.9272 0.9272 0.8151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.17675111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80497336 PAW double counting = 5892.71277492 -5831.25867408 entropy T*S EENTRO = 0.01452987 eigenvalues EBANDS = -566.42710733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35424402 eV energy without entropy = -91.36877389 energy(sigma->0) = -91.35908731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.2288039E-03 (-0.4230205E-05) number of electron 50.0000041 magnetization augmentation part 2.0608690 magnetization Broyden mixing: rms(total) = 0.11352E-02 rms(broyden)= 0.11346E-02 rms(prec ) = 0.14344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0139 7.2884 4.0150 2.4983 2.4983 1.7987 1.1497 1.1497 1.0647 1.0647 0.9092 0.9092 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.13637455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80290307 PAW double counting = 5892.09344812 -5830.63906405 entropy T*S EENTRO = 0.01453470 eigenvalues EBANDS = -566.46593046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35447283 eV energy without entropy = -91.36900753 energy(sigma->0) = -91.35931773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1278593E-03 (-0.1362359E-05) number of electron 50.0000041 magnetization augmentation part 2.0606960 magnetization Broyden mixing: rms(total) = 0.56370E-03 rms(broyden)= 0.56356E-03 rms(prec ) = 0.73154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0149 7.5957 4.3158 2.7068 2.4338 1.9061 1.0007 1.0007 1.1582 1.1582 0.9412 1.0094 1.0094 0.9865 0.9865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.14031349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80371912 PAW double counting = 5892.97104539 -5831.51705387 entropy T*S EENTRO = 0.01453441 eigenvalues EBANDS = -566.46254259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35460069 eV energy without entropy = -91.36913509 energy(sigma->0) = -91.35944549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3543090E-04 (-0.1132309E-05) number of electron 50.0000041 magnetization augmentation part 2.0605287 magnetization Broyden mixing: rms(total) = 0.22439E-03 rms(broyden)= 0.22365E-03 rms(prec ) = 0.31300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9952 7.7006 4.4675 2.6444 2.6444 1.7847 1.5864 0.9863 0.9863 1.1365 1.1365 1.0938 1.0938 0.9230 0.9230 0.8205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.15257346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80465728 PAW double counting = 5893.26233547 -5831.80848447 entropy T*S EENTRO = 0.01452956 eigenvalues EBANDS = -566.45111086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35463612 eV energy without entropy = -91.36916568 energy(sigma->0) = -91.35947930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2177091E-04 (-0.4656129E-06) number of electron 50.0000041 magnetization augmentation part 2.0605649 magnetization Broyden mixing: rms(total) = 0.28695E-03 rms(broyden)= 0.28686E-03 rms(prec ) = 0.36143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9925 7.8348 4.7191 2.6910 2.6910 1.9507 1.7533 0.9908 0.9908 1.1987 1.1987 1.1211 1.1211 0.9302 0.8857 0.9010 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.14249191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80405774 PAW double counting = 5893.13462335 -5831.68059946 entropy T*S EENTRO = 0.01452834 eigenvalues EBANDS = -566.46078629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35465789 eV energy without entropy = -91.36918623 energy(sigma->0) = -91.35950067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5034466E-05 (-0.9308005E-07) number of electron 50.0000041 magnetization augmentation part 2.0605649 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.34085915 -Hartree energ DENC = -3044.14455874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80419945 PAW double counting = 5893.19249247 -5831.73848234 entropy T*S EENTRO = 0.01452920 eigenvalues EBANDS = -566.45885330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35466292 eV energy without entropy = -91.36919212 energy(sigma->0) = -91.35950599 -------------------------------------------------------------------------------------------------------- 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 -79.6917 2 -79.7048 3 -79.7165 4 -79.7322 5 -93.1411 6 -93.1357 7 -93.1474 8 -93.1546 9 -39.6874 10 -39.6599 11 -39.6982 12 -39.6422 13 -39.6897 14 -39.6850 15 -40.4105 16 -39.6986 17 -39.6755 18 -40.4197 E-fermi : -5.7286 XC(G=0): -2.5966 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3181 2.00000 2 -23.7928 2.00000 3 -23.7873 2.00000 4 -23.2392 2.00000 5 -14.2782 2.00000 6 -13.0652 2.00000 7 -13.0171 2.00000 8 -11.0442 2.00000 9 -10.2962 2.00000 10 -9.6724 2.00000 11 -9.4137 2.00000 12 -9.1907 2.00000 13 -9.1530 2.00000 14 -8.9960 2.00000 15 -8.7942 2.00000 16 -8.4823 2.00000 17 -8.1238 2.00000 18 -7.6893 2.00000 19 -7.6141 2.00000 20 -7.1501 2.00000 21 -6.9592 2.00000 22 -6.8352 2.00000 23 -6.2325 2.00212 24 -6.1793 2.00649 25 -5.8911 1.98634 26 0.1906 0.00000 27 0.4023 0.00000 28 0.5005 0.00000 29 0.5947 0.00000 30 0.7527 0.00000 31 1.3013 0.00000 32 1.4147 0.00000 33 1.5092 0.00000 34 1.5238 0.00000 35 1.7715 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3186 2.00000 2 -23.7932 2.00000 3 -23.7879 2.00000 4 -23.2398 2.00000 5 -14.2784 2.00000 6 -13.0656 2.00000 7 -13.0173 2.00000 8 -11.0447 2.00000 9 -10.2946 2.00000 10 -9.6745 2.00000 11 -9.4135 2.00000 12 -9.1918 2.00000 13 -9.1539 2.00000 14 -8.9964 2.00000 15 -8.7942 2.00000 16 -8.4829 2.00000 17 -8.1243 2.00000 18 -7.6900 2.00000 19 -7.6152 2.00000 20 -7.1514 2.00000 21 -6.9601 2.00000 22 -6.8363 2.00000 23 -6.2297 2.00226 24 -6.1787 2.00656 25 -5.8986 2.00358 26 0.3223 0.00000 27 0.3403 0.00000 28 0.5919 0.00000 29 0.6763 0.00000 30 0.7219 0.00000 31 0.9436 0.00000 32 1.4333 0.00000 33 1.4708 0.00000 34 1.6743 0.00000 35 1.7216 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3546629226 eV energy without entropy= -91.3691921180 energy(sigma->0) = -91.35950599 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.975 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.236 2.975 0.005 4.215 5 0.673 0.955 0.304 1.932 6 0.672 0.956 0.306 1.934 7 0.673 0.958 0.307 1.938 8 0.672 0.955 0.304 1.931 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 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.349 User time (sec): 158.053 System time (sec): 1.296 Elapsed time (sec): 159.638 Maximum memory used (kb): 891016. Average memory used (kb): N/A Minor page faults: 170809 Major page faults: 0 Voluntary context switches: 3925