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 07:45:08 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.473 0.224 0.494- 5 1.64 6 1.64 2 0.592 0.455 0.422- 6 1.64 8 1.64 3 0.314 0.350 0.674- 7 1.64 5 1.65 4 0.372 0.571 0.530- 8 1.64 7 1.65 5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.296 0.453- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.514 0.667- 13 1.48 14 1.48 3 1.64 4 1.65 8 0.511 0.596 0.447- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.332 0.098 0.663- 5 1.48 10 0.220 0.213 0.478- 5 1.49 11 0.663 0.231 0.329- 6 1.48 12 0.711 0.281 0.564- 6 1.49 13 0.158 0.553 0.658- 7 1.48 14 0.367 0.569 0.788- 7 1.48 15 0.310 0.914 0.476- 18 0.74 16 0.472 0.652 0.315- 8 1.48 17 0.598 0.687 0.526- 8 1.49 18 0.272 0.851 0.470- 15 0.74 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) 0.472669560 0.224338270 0.493884020 0.592440190 0.455376600 0.421890960 0.313784500 0.350088580 0.674276330 0.371931790 0.571178780 0.530349040 0.331655530 0.218317410 0.576846120 0.614129150 0.296014850 0.452527850 0.300243670 0.513708840 0.666875500 0.511104250 0.595766940 0.446771930 0.332378320 0.097761160 0.663286500 0.220351140 0.212763850 0.477942130 0.663089840 0.230708840 0.328887370 0.710593590 0.280613930 0.564481810 0.157613520 0.553270160 0.658219950 0.366856220 0.568538300 0.787718210 0.310146430 0.913615990 0.476151540 0.471836920 0.652290920 0.315301560 0.597721560 0.687261140 0.525755260 0.271540060 0.850903300 0.469891620 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) 0.47266956 0.22433827 0.49388402 0.59244019 0.45537660 0.42189096 0.31378450 0.35008858 0.67427633 0.37193179 0.57117878 0.53034904 0.33165553 0.21831741 0.57684612 0.61412915 0.29601485 0.45252785 0.30024367 0.51370884 0.66687550 0.51110425 0.59576694 0.44677193 0.33237832 0.09776116 0.66328650 0.22035114 0.21276385 0.47794213 0.66308984 0.23070884 0.32888737 0.71059359 0.28061393 0.56448181 0.15761352 0.55327016 0.65821995 0.36685622 0.56853830 0.78771821 0.31014643 0.91361599 0.47615154 0.47183692 0.65229092 0.31530156 0.59772156 0.68726114 0.52575526 0.27154006 0.85090330 0.46989162 position of ions in cartesian coordinates (Angst): 4.72669560 2.24338270 4.93884020 5.92440190 4.55376600 4.21890960 3.13784500 3.50088580 6.74276330 3.71931790 5.71178780 5.30349040 3.31655530 2.18317410 5.76846120 6.14129150 2.96014850 4.52527850 3.00243670 5.13708840 6.66875500 5.11104250 5.95766940 4.46771930 3.32378320 0.97761160 6.63286500 2.20351140 2.12763850 4.77942130 6.63089840 2.30708840 3.28887370 7.10593590 2.80613930 5.64481810 1.57613520 5.53270160 6.58219950 3.66856220 5.68538300 7.87718210 3.10146430 9.13615990 4.76151540 4.71836920 6.52290920 3.15301560 5.97721560 6.87261140 5.25755260 2.71540060 8.50903300 4.69891620 -------------------------------------------------------------------------------------------------------- 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 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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 1352 Maximum index for augmentation-charges 4068 (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) : 0.3745535E+03 (-0.1428781E+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 = 1076.85038478 -Hartree energ DENC = -2867.00382882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11734943 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00496031 eigenvalues EBANDS = -268.14021053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.55347317 eV energy without entropy = 374.54851285 energy(sigma->0) = 374.55181973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707531E+03 (-0.3583284E+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 = 1076.85038478 -Hartree energ DENC = -2867.00382882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11734943 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00217419 eigenvalues EBANDS = -638.89051985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80037772 eV energy without entropy = 3.79820353 energy(sigma->0) = 3.79965299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1006084E+03 (-0.1002877E+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 = 1076.85038478 -Hartree energ DENC = -2867.00382882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11734943 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01474923 eigenvalues EBANDS = -739.51146017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.80798755 eV energy without entropy = -96.82273678 energy(sigma->0) = -96.81290396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4505967E+01 (-0.4493553E+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 = 1076.85038478 -Hartree energ DENC = -2867.00382882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11734943 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01744205 eigenvalues EBANDS = -744.02012010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31395466 eV energy without entropy = -101.33139671 energy(sigma->0) = -101.31976868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8670206E-01 (-0.8665324E-01) number of electron 49.9999995 magnetization augmentation part 2.7055478 magnetization Broyden mixing: rms(total) = 0.22810E+01 rms(broyden)= 0.22801E+01 rms(prec ) = 0.27845E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -2867.00382882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.11734943 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01710532 eigenvalues EBANDS = -744.10648543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.40065673 eV energy without entropy = -101.41776204 energy(sigma->0) = -101.40635850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8727383E+01 (-0.3098989E+01) number of electron 49.9999997 magnetization augmentation part 2.1372165 magnetization Broyden mixing: rms(total) = 0.11943E+01 rms(broyden)= 0.11939E+01 rms(prec ) = 0.13272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1942 1.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -2969.22920498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.98231416 PAW double counting = 3168.24918217 -3106.65282210 entropy T*S EENTRO = 0.01982125 eigenvalues EBANDS = -638.52810022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67327375 eV energy without entropy = -92.69309500 energy(sigma->0) = -92.67988083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8827547E+00 (-0.1735333E+00) number of electron 49.9999997 magnetization augmentation part 2.0509632 magnetization Broyden mixing: rms(total) = 0.47992E+00 rms(broyden)= 0.47986E+00 rms(prec ) = 0.58336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.1137 1.4479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -2995.95601746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19455553 PAW double counting = 4904.47712001 -4843.01344399 entropy T*S EENTRO = 0.01679288 eigenvalues EBANDS = -612.99506202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79051907 eV energy without entropy = -91.80731196 energy(sigma->0) = -91.79611670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3778017E+00 (-0.5432805E-01) number of electron 49.9999996 magnetization augmentation part 2.0691449 magnetization Broyden mixing: rms(total) = 0.16167E+00 rms(broyden)= 0.16165E+00 rms(prec ) = 0.21995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.1969 1.1136 1.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3011.62128580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50981938 PAW double counting = 5685.49984322 -5624.05187231 entropy T*S EENTRO = 0.01469013 eigenvalues EBANDS = -598.24944801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41271742 eV energy without entropy = -91.42740754 energy(sigma->0) = -91.41761412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7961536E-01 (-0.1343720E-01) number of electron 49.9999996 magnetization augmentation part 2.0720347 magnetization Broyden mixing: rms(total) = 0.42090E-01 rms(broyden)= 0.42069E-01 rms(prec ) = 0.84333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5962 2.4498 1.1014 1.1014 1.7325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3027.20163994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50822645 PAW double counting = 5987.85828599 -5926.46275507 entropy T*S EENTRO = 0.01458424 eigenvalues EBANDS = -583.53533970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33310206 eV energy without entropy = -91.34768630 energy(sigma->0) = -91.33796347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7715710E-02 (-0.4668728E-02) number of electron 49.9999996 magnetization augmentation part 2.0608805 magnetization Broyden mixing: rms(total) = 0.30801E-01 rms(broyden)= 0.30789E-01 rms(prec ) = 0.52816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 2.5208 2.5208 0.9590 1.1773 1.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3037.28929644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90558574 PAW double counting = 6000.75056131 -5939.37118585 entropy T*S EENTRO = 0.01510969 eigenvalues EBANDS = -573.82169678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32538635 eV energy without entropy = -91.34049604 energy(sigma->0) = -91.33042291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.5015678E-02 (-0.1612433E-02) number of electron 49.9999996 magnetization augmentation part 2.0693694 magnetization Broyden mixing: rms(total) = 0.16305E-01 rms(broyden)= 0.16296E-01 rms(prec ) = 0.30419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6856 2.8514 2.0060 2.0060 0.9421 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3038.18324851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79129563 PAW double counting = 5914.21693522 -5852.78683446 entropy T*S EENTRO = 0.01505581 eigenvalues EBANDS = -572.86914170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33040203 eV energy without entropy = -91.34545784 energy(sigma->0) = -91.33542063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2749718E-02 (-0.3045095E-03) number of electron 49.9999996 magnetization augmentation part 2.0692906 magnetization Broyden mixing: rms(total) = 0.11562E-01 rms(broyden)= 0.11561E-01 rms(prec ) = 0.19327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8167 3.7317 2.4519 2.2306 1.1735 1.1735 0.9266 1.0290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3041.21078730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90199034 PAW double counting = 5940.03542799 -5878.60562488 entropy T*S EENTRO = 0.01506006 eigenvalues EBANDS = -569.95475392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33315175 eV energy without entropy = -91.34821181 energy(sigma->0) = -91.33817177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3709559E-02 (-0.3055827E-03) number of electron 49.9999996 magnetization augmentation part 2.0649051 magnetization Broyden mixing: rms(total) = 0.60990E-02 rms(broyden)= 0.60922E-02 rms(prec ) = 0.98798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8601 4.3752 2.5157 2.2179 1.4934 0.9765 1.0058 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.16253941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93695676 PAW double counting = 5946.70157939 -5885.27690211 entropy T*S EENTRO = 0.01517841 eigenvalues EBANDS = -568.03667032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33686130 eV energy without entropy = -91.35203972 energy(sigma->0) = -91.34192078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3072025E-02 (-0.9966660E-04) number of electron 49.9999996 magnetization augmentation part 2.0669686 magnetization Broyden mixing: rms(total) = 0.28313E-02 rms(broyden)= 0.28284E-02 rms(prec ) = 0.49954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9710 5.7180 2.7207 2.3364 1.7570 1.1007 1.1007 0.9307 1.0373 1.0373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.19958852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91362888 PAW double counting = 5941.88734760 -5880.45782793 entropy T*S EENTRO = 0.01518875 eigenvalues EBANDS = -567.98421808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33993333 eV energy without entropy = -91.35512207 energy(sigma->0) = -91.34499624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1430450E-02 (-0.1858258E-04) number of electron 49.9999996 magnetization augmentation part 2.0665148 magnetization Broyden mixing: rms(total) = 0.16937E-02 rms(broyden)= 0.16932E-02 rms(prec ) = 0.30334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9681 6.1695 2.7871 2.1604 2.1604 0.9518 0.9518 1.1605 1.1605 1.0896 1.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.48054198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92180995 PAW double counting = 5944.81487892 -5883.38831901 entropy T*S EENTRO = 0.01519435 eigenvalues EBANDS = -567.70992199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34136378 eV energy without entropy = -91.35655813 energy(sigma->0) = -91.34642856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1087493E-02 (-0.1361102E-04) number of electron 49.9999996 magnetization augmentation part 2.0667830 magnetization Broyden mixing: rms(total) = 0.99003E-03 rms(broyden)= 0.98906E-03 rms(prec ) = 0.17187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0595 6.9587 3.3683 2.5818 1.9866 1.5091 1.1511 1.1511 0.9435 0.9435 1.0304 1.0304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.38968962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91307349 PAW double counting = 5941.16169656 -5879.73360994 entropy T*S EENTRO = 0.01516936 eigenvalues EBANDS = -567.79462710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34245127 eV energy without entropy = -91.35762063 energy(sigma->0) = -91.34750773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3990289E-03 (-0.3397357E-05) number of electron 49.9999996 magnetization augmentation part 2.0666457 magnetization Broyden mixing: rms(total) = 0.94376E-03 rms(broyden)= 0.94363E-03 rms(prec ) = 0.12868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0428 7.1693 3.5341 2.5832 2.1289 1.7663 1.1478 1.1478 0.9273 0.9644 0.9644 1.0900 1.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.43499532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91596895 PAW double counting = 5942.88681987 -5881.45942026 entropy T*S EENTRO = 0.01517344 eigenvalues EBANDS = -567.75193296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34285030 eV energy without entropy = -91.35802374 energy(sigma->0) = -91.34790812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1657216E-03 (-0.2158907E-05) number of electron 49.9999996 magnetization augmentation part 2.0665945 magnetization Broyden mixing: rms(total) = 0.38686E-03 rms(broyden)= 0.38633E-03 rms(prec ) = 0.55136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1229 7.4958 4.3361 2.5857 2.5857 1.7740 1.1414 1.1414 1.1628 1.1628 1.2978 0.9750 0.9750 0.9643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.39986288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91431523 PAW double counting = 5941.74942402 -5880.32180333 entropy T*S EENTRO = 0.01518568 eigenvalues EBANDS = -567.78581071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34301602 eV energy without entropy = -91.35820170 energy(sigma->0) = -91.34807792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.8150454E-04 (-0.9562893E-06) number of electron 49.9999996 magnetization augmentation part 2.0665808 magnetization Broyden mixing: rms(total) = 0.34998E-03 rms(broyden)= 0.34989E-03 rms(prec ) = 0.45441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0817 7.6965 4.4735 2.6579 2.4647 1.9211 1.1499 1.1499 1.4027 1.1511 1.1511 0.9488 0.9488 1.0138 1.0138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.38310776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91361601 PAW double counting = 5941.72929969 -5880.30166445 entropy T*S EENTRO = 0.01518495 eigenvalues EBANDS = -567.80196194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34309753 eV energy without entropy = -91.35828248 energy(sigma->0) = -91.34815918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1554791E-04 (-0.2374583E-06) number of electron 49.9999996 magnetization augmentation part 2.0665175 magnetization Broyden mixing: rms(total) = 0.16729E-03 rms(broyden)= 0.16718E-03 rms(prec ) = 0.23177E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0944 7.7670 4.6566 2.5799 2.5799 1.9162 1.6162 1.6162 1.2022 1.2022 1.1699 1.1699 1.0502 0.9416 0.9738 0.9738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.39955278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91466912 PAW double counting = 5942.26728251 -5880.83987026 entropy T*S EENTRO = 0.01518247 eigenvalues EBANDS = -567.78636012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34311308 eV energy without entropy = -91.35829555 energy(sigma->0) = -91.34817390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.1460087E-04 (-0.3463022E-06) number of electron 49.9999996 magnetization augmentation part 2.0664777 magnetization Broyden mixing: rms(total) = 0.23277E-03 rms(broyden)= 0.23263E-03 rms(prec ) = 0.29645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0858 7.9635 5.0394 3.0574 2.6478 2.0151 2.0151 1.2113 1.2113 1.1673 1.1673 1.1317 1.1317 0.9174 0.9174 0.8895 0.8895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.40317193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91484112 PAW double counting = 5942.09585600 -5880.66849446 entropy T*S EENTRO = 0.01517791 eigenvalues EBANDS = -567.78287228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34312768 eV energy without entropy = -91.35830558 energy(sigma->0) = -91.34818698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1560291E-05 (-0.7986283E-07) number of electron 49.9999996 magnetization augmentation part 2.0664777 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.85038478 -Hartree energ DENC = -3043.39936035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91461709 PAW double counting = 5942.06301041 -5880.63559992 entropy T*S EENTRO = 0.01517895 eigenvalues EBANDS = -567.78651139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34312924 eV energy without entropy = -91.35830818 energy(sigma->0) = -91.34818889 -------------------------------------------------------------------------------------------------------- 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 -79.7339 2 -79.7480 3 -79.7270 4 -79.7373 5 -93.1451 6 -93.1418 7 -93.1557 8 -93.1524 9 -39.6872 10 -39.6367 11 -39.6784 12 -39.6599 13 -39.7136 14 -39.7291 15 -40.5211 16 -39.6898 17 -39.6699 18 -40.5171 E-fermi : -5.7102 XC(G=0): -2.5981 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3482 2.00000 2 -23.8300 2.00000 3 -23.8070 2.00000 4 -23.2704 2.00000 5 -14.3353 2.00000 6 -13.1410 2.00000 7 -13.0647 2.00000 8 -11.1251 2.00000 9 -10.2713 2.00000 10 -9.6167 2.00000 11 -9.3375 2.00000 12 -9.2304 2.00000 13 -9.2017 2.00000 14 -9.0846 2.00000 15 -8.7764 2.00000 16 -8.6412 2.00000 17 -8.1769 2.00000 18 -7.6276 2.00000 19 -7.5647 2.00000 20 -7.2644 2.00000 21 -7.0589 2.00000 22 -6.8893 2.00000 23 -6.1824 2.00422 24 -6.1602 2.00657 25 -5.8724 1.98567 26 0.1667 0.00000 27 0.4013 0.00000 28 0.5469 0.00000 29 0.5588 0.00000 30 0.7364 0.00000 31 1.3144 0.00000 32 1.3909 0.00000 33 1.5239 0.00000 34 1.5898 0.00000 35 1.7157 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3487 2.00000 2 -23.8305 2.00000 3 -23.8074 2.00000 4 -23.2710 2.00000 5 -14.3355 2.00000 6 -13.1414 2.00000 7 -13.0650 2.00000 8 -11.1256 2.00000 9 -10.2696 2.00000 10 -9.6186 2.00000 11 -9.3372 2.00000 12 -9.2318 2.00000 13 -9.2025 2.00000 14 -9.0849 2.00000 15 -8.7764 2.00000 16 -8.6417 2.00000 17 -8.1778 2.00000 18 -7.6291 2.00000 19 -7.5651 2.00000 20 -7.2650 2.00000 21 -7.0594 2.00000 22 -6.8903 2.00000 23 -6.1830 2.00416 24 -6.1593 2.00668 25 -5.8779 1.99840 26 0.2969 0.00000 27 0.3615 0.00000 28 0.5033 0.00000 29 0.7218 0.00000 30 0.7394 0.00000 31 0.9989 0.00000 32 1.3765 0.00000 33 1.5814 0.00000 34 1.6667 0.00000 35 1.7244 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3431292364 eV energy without entropy= -91.3583081824 energy(sigma->0) = -91.34818889 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.983 0.005 4.221 2 1.234 2.980 0.005 4.219 3 1.238 2.969 0.005 4.212 4 1.236 2.975 0.005 4.216 5 0.672 0.957 0.307 1.936 6 0.672 0.960 0.312 1.943 7 0.674 0.959 0.306 1.939 8 0.673 0.957 0.308 1.938 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.160 0.001 0.000 0.161 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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): 157.636 User time (sec): 156.832 System time (sec): 0.804 Elapsed time (sec): 157.835 Maximum memory used (kb): 895328. Average memory used (kb): N/A Minor page faults: 172062 Major page faults: 0 Voluntary context switches: 2435