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 04:30:42 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 0.217 0.494- 6 1.64 5 1.64 2 0.567 0.452 0.401- 8 1.64 6 1.64 3 0.323 0.349 0.678- 7 1.65 5 1.65 4 0.374 0.578 0.543- 7 1.64 8 1.65 5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.336 0.097 0.672- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.704 0.302 0.556- 6 1.49 13 0.154 0.540 0.659- 7 1.49 14 0.355 0.568 0.799- 7 1.49 15 0.319 0.903 0.424- 18 0.76 16 0.474 0.677 0.332- 8 1.48 17 0.615 0.665 0.534- 8 1.49 18 0.289 0.856 0.475- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472089750 0.216928280 0.493908500 0.567437840 0.452392060 0.400618160 0.323231350 0.349330140 0.678310230 0.374071700 0.578413830 0.542735160 0.333794120 0.215585240 0.582654830 0.605629950 0.298571750 0.444516480 0.299216800 0.512237580 0.672702220 0.510180670 0.597680760 0.451741060 0.335820720 0.096861790 0.671801220 0.218332720 0.212965100 0.488433020 0.659446780 0.229282110 0.325041740 0.704401800 0.302304350 0.556222780 0.153797470 0.540491300 0.658821170 0.355226910 0.568474970 0.798594210 0.319438000 0.903139200 0.424270230 0.473891660 0.677117220 0.331814580 0.614703110 0.665177980 0.533750680 0.289374760 0.855564260 0.475121460 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) 0.47208975 0.21692828 0.49390850 0.56743784 0.45239206 0.40061816 0.32323135 0.34933014 0.67831023 0.37407170 0.57841383 0.54273516 0.33379412 0.21558524 0.58265483 0.60562995 0.29857175 0.44451648 0.29921680 0.51223758 0.67270222 0.51018067 0.59768076 0.45174106 0.33582072 0.09686179 0.67180122 0.21833272 0.21296510 0.48843302 0.65944678 0.22928211 0.32504174 0.70440180 0.30230435 0.55622278 0.15379747 0.54049130 0.65882117 0.35522691 0.56847497 0.79859421 0.31943800 0.90313920 0.42427023 0.47389166 0.67711722 0.33181458 0.61470311 0.66517798 0.53375068 0.28937476 0.85556426 0.47512146 position of ions in cartesian coordinates (Angst): 4.72089750 2.16928280 4.93908500 5.67437840 4.52392060 4.00618160 3.23231350 3.49330140 6.78310230 3.74071700 5.78413830 5.42735160 3.33794120 2.15585240 5.82654830 6.05629950 2.98571750 4.44516480 2.99216800 5.12237580 6.72702220 5.10180670 5.97680760 4.51741060 3.35820720 0.96861790 6.71801220 2.18332720 2.12965100 4.88433020 6.59446780 2.29282110 3.25041740 7.04401800 3.02304350 5.56222780 1.53797470 5.40491300 6.58821170 3.55226910 5.68474970 7.98594210 3.19438000 9.03139200 4.24270230 4.73891660 6.77117220 3.31814580 6.14703110 6.65177980 5.33750680 2.89374760 8.55564260 4.75121460 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4063 (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) : 0.3740247E+03 (-0.1427959E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -2859.71455776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04451827 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01921190 eigenvalues EBANDS = -266.99805251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.02468321 eV energy without entropy = 374.00547131 energy(sigma->0) = 374.01827924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707619E+03 (-0.3580108E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -2859.71455776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04451827 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145844 eigenvalues EBANDS = -637.74216310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26281917 eV energy without entropy = 3.26136072 energy(sigma->0) = 3.26233302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9976378E+02 (-0.9943171E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -2859.71455776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04451827 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01454047 eigenvalues EBANDS = -737.51902639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.50096210 eV energy without entropy = -96.51550257 energy(sigma->0) = -96.50580893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4726634E+01 (-0.4715682E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -2859.71455776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04451827 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01843813 eigenvalues EBANDS = -742.24955825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22759630 eV energy without entropy = -101.24603443 energy(sigma->0) = -101.23374235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9441558E-01 (-0.9437398E-01) number of electron 49.9999984 magnetization augmentation part 2.6991974 magnetization Broyden mixing: rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01 rms(prec ) = 0.27698E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -2859.71455776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04451827 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01808202 eigenvalues EBANDS = -742.34361773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32201188 eV energy without entropy = -101.34009390 energy(sigma->0) = -101.32803922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8652257E+01 (-0.3090071E+01) number of electron 49.9999984 magnetization augmentation part 2.1307691 magnetization Broyden mixing: rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01 rms(prec ) = 0.13212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 1.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -2961.59950492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87720092 PAW double counting = 3153.91050400 -3092.30013642 entropy T*S EENTRO = 0.01808100 eigenvalues EBANDS = -637.15979553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66975443 eV energy without entropy = -92.68783543 energy(sigma->0) = -92.67578143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8631637E+00 (-0.1716179E+00) number of electron 49.9999984 magnetization augmentation part 2.0448421 magnetization Broyden mixing: rms(total) = 0.47920E+00 rms(broyden)= 0.47914E+00 rms(prec ) = 0.58282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.1142 1.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -2987.89178697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05262799 PAW double counting = 4866.16968985 -4804.68343640 entropy T*S EENTRO = 0.01583760 eigenvalues EBANDS = -612.05341933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80659073 eV energy without entropy = -91.82242833 energy(sigma->0) = -91.81186993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3745022E+00 (-0.5426170E-01) number of electron 49.9999985 magnetization augmentation part 2.0637636 magnetization Broyden mixing: rms(total) = 0.16282E+00 rms(broyden)= 0.16281E+00 rms(prec ) = 0.22168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1947 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3003.46194386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35339374 PAW double counting = 5634.11753681 -5572.64248636 entropy T*S EENTRO = 0.01442624 eigenvalues EBANDS = -597.39691165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43208855 eV energy without entropy = -91.44651480 energy(sigma->0) = -91.43689730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8138471E-01 (-0.1312678E-01) number of electron 49.9999985 magnetization augmentation part 2.0659503 magnetization Broyden mixing: rms(total) = 0.42241E-01 rms(broyden)= 0.42220E-01 rms(prec ) = 0.85064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5729 2.4296 1.0966 1.0966 1.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3019.19271812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35676926 PAW double counting = 5935.15388059 -5873.73188483 entropy T*S EENTRO = 0.01440274 eigenvalues EBANDS = -582.53505001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35070384 eV energy without entropy = -91.36510658 energy(sigma->0) = -91.35550476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8273796E-02 (-0.4369569E-02) number of electron 49.9999985 magnetization augmentation part 2.0554316 magnetization Broyden mixing: rms(total) = 0.29854E-01 rms(broyden)= 0.29842E-01 rms(prec ) = 0.52913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6421 2.4730 2.4730 0.9480 1.1582 1.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3028.90587570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73863839 PAW double counting = 5948.02679483 -5886.61978844 entropy T*S EENTRO = 0.01478933 eigenvalues EBANDS = -573.18088497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34243005 eV energy without entropy = -91.35721938 energy(sigma->0) = -91.34735983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4316118E-02 (-0.1158596E-02) number of electron 49.9999985 magnetization augmentation part 2.0622027 magnetization Broyden mixing: rms(total) = 0.13208E-01 rms(broyden)= 0.13201E-01 rms(prec ) = 0.29258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6516 2.7888 1.9188 1.9188 0.9542 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3030.24690633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65573729 PAW double counting = 5870.91854662 -5809.46619398 entropy T*S EENTRO = 0.01473293 eigenvalues EBANDS = -571.80655923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34674617 eV energy without entropy = -91.36147910 energy(sigma->0) = -91.35165714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3170280E-02 (-0.2800655E-03) number of electron 49.9999985 magnetization augmentation part 2.0625537 magnetization Broyden mixing: rms(total) = 0.10258E-01 rms(broyden)= 0.10257E-01 rms(prec ) = 0.18698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7742 3.5951 2.5514 1.9977 0.9932 0.9932 1.1444 1.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3033.26202519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75432559 PAW double counting = 5886.26857233 -5824.81297347 entropy T*S EENTRO = 0.01469072 eigenvalues EBANDS = -568.89640296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34991645 eV energy without entropy = -91.36460717 energy(sigma->0) = -91.35481336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3547823E-02 (-0.1109922E-03) number of electron 49.9999985 magnetization augmentation part 2.0609977 magnetization Broyden mixing: rms(total) = 0.46996E-02 rms(broyden)= 0.46980E-02 rms(prec ) = 0.91966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8445 4.1957 2.5191 2.1484 1.5224 0.9429 1.0748 1.1761 1.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3034.76283409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76222344 PAW double counting = 5882.97480251 -5821.51822558 entropy T*S EENTRO = 0.01472847 eigenvalues EBANDS = -567.40805556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35346427 eV energy without entropy = -91.36819274 energy(sigma->0) = -91.35837376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3600687E-02 (-0.8918204E-04) number of electron 49.9999985 magnetization augmentation part 2.0601043 magnetization Broyden mixing: rms(total) = 0.39219E-02 rms(broyden)= 0.39189E-02 rms(prec ) = 0.61021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 5.2714 2.6272 2.3056 1.4081 0.9143 1.0820 1.0820 1.0765 1.0765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.47744064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77199635 PAW double counting = 5891.33617989 -5829.88224210 entropy T*S EENTRO = 0.01477969 eigenvalues EBANDS = -566.70423467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35706496 eV energy without entropy = -91.37184465 energy(sigma->0) = -91.36199152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9658866E-03 (-0.1448244E-04) number of electron 49.9999985 magnetization augmentation part 2.0596621 magnetization Broyden mixing: rms(total) = 0.35740E-02 rms(broyden)= 0.35735E-02 rms(prec ) = 0.50792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9191 5.9062 2.7410 2.3225 1.8180 0.9495 0.9495 1.1142 1.1142 1.1382 1.1382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.64386503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77692007 PAW double counting = 5893.08244366 -5831.62955515 entropy T*S EENTRO = 0.01475559 eigenvalues EBANDS = -566.54262650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35803084 eV energy without entropy = -91.37278643 energy(sigma->0) = -91.36294937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1355572E-02 (-0.3441124E-04) number of electron 49.9999985 magnetization augmentation part 2.0606088 magnetization Broyden mixing: rms(total) = 0.17579E-02 rms(broyden)= 0.17550E-02 rms(prec ) = 0.26566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0016 6.8879 3.1693 2.5284 1.9877 1.1603 1.1603 1.2225 0.9603 0.9603 0.9902 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.53775350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76532460 PAW double counting = 5887.43343557 -5825.97814040 entropy T*S EENTRO = 0.01472529 eigenvalues EBANDS = -566.64087449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35938642 eV energy without entropy = -91.37411170 energy(sigma->0) = -91.36429484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.5062520E-03 (-0.6574757E-05) number of electron 49.9999985 magnetization augmentation part 2.0608968 magnetization Broyden mixing: rms(total) = 0.14008E-02 rms(broyden)= 0.14004E-02 rms(prec ) = 0.18539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9760 6.9981 3.2832 2.5191 2.2066 1.4723 1.1341 1.1341 0.9226 1.0036 1.0036 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.50645481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76248747 PAW double counting = 5887.23807926 -5825.78262774 entropy T*S EENTRO = 0.01473423 eigenvalues EBANDS = -566.67000761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35989267 eV energy without entropy = -91.37462690 energy(sigma->0) = -91.36480408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2544206E-03 (-0.4843670E-05) number of electron 49.9999985 magnetization augmentation part 2.0607767 magnetization Broyden mixing: rms(total) = 0.92332E-03 rms(broyden)= 0.92262E-03 rms(prec ) = 0.11649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0225 7.3355 4.0096 2.5802 2.3992 1.7449 1.1439 1.1439 1.0555 1.0555 0.9304 0.9304 0.9819 0.9819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.48018188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76112780 PAW double counting = 5887.12323497 -5825.66786034 entropy T*S EENTRO = 0.01474247 eigenvalues EBANDS = -566.69510665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36014709 eV energy without entropy = -91.37488956 energy(sigma->0) = -91.36506124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9871648E-04 (-0.9961136E-06) number of electron 49.9999985 magnetization augmentation part 2.0606238 magnetization Broyden mixing: rms(total) = 0.52423E-03 rms(broyden)= 0.52412E-03 rms(prec ) = 0.67916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0192 7.5511 4.3242 2.7317 2.4238 1.8861 0.9846 0.9846 1.1533 1.1533 1.0089 1.0089 0.9507 1.0534 1.0534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.48952548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76208936 PAW double counting = 5887.98448643 -5826.52949338 entropy T*S EENTRO = 0.01474313 eigenvalues EBANDS = -566.68644238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36024580 eV energy without entropy = -91.37498893 energy(sigma->0) = -91.36516018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3952868E-04 (-0.6628361E-06) number of electron 49.9999985 magnetization augmentation part 2.0604932 magnetization Broyden mixing: rms(total) = 0.28244E-03 rms(broyden)= 0.28220E-03 rms(prec ) = 0.37736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0659 7.8298 4.7257 2.6976 2.6976 1.9231 1.9231 1.0175 1.0175 1.1238 1.1238 0.9139 0.9587 0.9587 1.0392 1.0392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.49947548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76294629 PAW double counting = 5888.24876410 -5826.79398205 entropy T*S EENTRO = 0.01474148 eigenvalues EBANDS = -566.67717620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36028533 eV energy without entropy = -91.37502681 energy(sigma->0) = -91.36519916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.2157799E-04 (-0.4507577E-06) number of electron 49.9999985 magnetization augmentation part 2.0605310 magnetization Broyden mixing: rms(total) = 0.17160E-03 rms(broyden)= 0.17137E-03 rms(prec ) = 0.21504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0383 7.9285 4.8711 2.7760 2.7760 2.1981 1.7957 1.0136 1.0136 0.9350 0.9350 1.0189 1.0189 1.1213 1.1213 1.0449 1.0449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.49057401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76247175 PAW double counting = 5888.00447539 -5826.54959237 entropy T*S EENTRO = 0.01473817 eigenvalues EBANDS = -566.68572237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36030691 eV energy without entropy = -91.37504509 energy(sigma->0) = -91.36521964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3549655E-05 (-0.1006803E-06) number of electron 49.9999985 magnetization augmentation part 2.0605310 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.94874533 -Hartree energ DENC = -3035.49103297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76252626 PAW double counting = 5888.00910813 -5826.55420519 entropy T*S EENTRO = 0.01473827 eigenvalues EBANDS = -566.68534148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36031046 eV energy without entropy = -91.37504873 energy(sigma->0) = -91.36522322 -------------------------------------------------------------------------------------------------------- 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 -79.6959 2 -79.7211 3 -79.7068 4 -79.7661 5 -93.1375 6 -93.1414 7 -93.1588 8 -93.1714 9 -39.6777 10 -39.6451 11 -39.6998 12 -39.6483 13 -39.6822 14 -39.6876 15 -40.3765 16 -39.7023 17 -39.6757 18 -40.3820 E-fermi : -5.7258 XC(G=0): -2.6014 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3208 2.00000 2 -23.8011 2.00000 3 -23.7916 2.00000 4 -23.2485 2.00000 5 -14.2935 2.00000 6 -13.1120 2.00000 7 -13.0007 2.00000 8 -11.0662 2.00000 9 -10.2820 2.00000 10 -9.6572 2.00000 11 -9.3936 2.00000 12 -9.1746 2.00000 13 -9.1243 2.00000 14 -9.0368 2.00000 15 -8.7991 2.00000 16 -8.4996 2.00000 17 -8.1233 2.00000 18 -7.6771 2.00000 19 -7.6421 2.00000 20 -7.1744 2.00000 21 -6.9641 2.00000 22 -6.8631 2.00000 23 -6.2185 2.00272 24 -6.1762 2.00652 25 -5.8879 1.98533 26 0.1842 0.00000 27 0.3859 0.00000 28 0.5151 0.00000 29 0.5696 0.00000 30 0.7498 0.00000 31 1.2939 0.00000 32 1.4035 0.00000 33 1.5012 0.00000 34 1.5586 0.00000 35 1.7706 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3213 2.00000 2 -23.8015 2.00000 3 -23.7921 2.00000 4 -23.2490 2.00000 5 -14.2937 2.00000 6 -13.1125 2.00000 7 -13.0009 2.00000 8 -11.0668 2.00000 9 -10.2804 2.00000 10 -9.6594 2.00000 11 -9.3934 2.00000 12 -9.1757 2.00000 13 -9.1250 2.00000 14 -9.0372 2.00000 15 -8.7992 2.00000 16 -8.5002 2.00000 17 -8.1239 2.00000 18 -7.6776 2.00000 19 -7.6432 2.00000 20 -7.1756 2.00000 21 -6.9648 2.00000 22 -6.8641 2.00000 23 -6.2159 2.00288 24 -6.1758 2.00658 25 -5.8954 2.00263 26 0.3046 0.00000 27 0.3361 0.00000 28 0.5622 0.00000 29 0.6822 0.00000 30 0.7320 0.00000 31 0.9611 0.00000 32 1.4055 0.00000 33 1.5163 0.00000 34 1.6754 0.00000 35 1.6973 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3603104609 eV energy without entropy= -91.3750487328 energy(sigma->0) = -91.36522322 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.238 2.968 0.005 4.211 4 1.235 2.976 0.005 4.215 5 0.672 0.954 0.304 1.931 6 0.672 0.957 0.307 1.935 7 0.673 0.957 0.306 1.936 8 0.672 0.954 0.304 1.930 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 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 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 156.094 User time (sec): 155.290 System time (sec): 0.804 Elapsed time (sec): 156.283 Maximum memory used (kb): 892484. Average memory used (kb): N/A Minor page faults: 176571 Major page faults: 0 Voluntary context switches: 4745