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 00:06:56 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 0.213 0.495- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.538- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.340 0.102 0.681- 5 1.48 10 0.218 0.209 0.495- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.324 0.879 0.413- 18 0.76 16 0.476 0.679 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 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) 0.472409430 0.213314230 0.494872910 0.559723000 0.451764420 0.401732000 0.328552910 0.354871190 0.675392710 0.368324120 0.584745530 0.538328770 0.336037960 0.216399740 0.586459880 0.603137520 0.299337830 0.444952730 0.296821450 0.516111050 0.669238760 0.507001220 0.599368730 0.450826440 0.339819830 0.102121020 0.681127880 0.218388850 0.209241600 0.495470890 0.659030000 0.232455730 0.324918950 0.701718510 0.305822370 0.556625460 0.150413160 0.538103900 0.655784190 0.351315890 0.576170090 0.793955240 0.323581930 0.878523950 0.413363330 0.475607650 0.678647380 0.329865700 0.611328420 0.663626350 0.535823140 0.306874330 0.851892840 0.482319000 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) 0.47240943 0.21331423 0.49487291 0.55972300 0.45176442 0.40173200 0.32855291 0.35487119 0.67539271 0.36832412 0.58474553 0.53832877 0.33603796 0.21639974 0.58645988 0.60313752 0.29933783 0.44495273 0.29682145 0.51611105 0.66923876 0.50700122 0.59936873 0.45082644 0.33981983 0.10212102 0.68112788 0.21838885 0.20924160 0.49547089 0.65903000 0.23245573 0.32491895 0.70171851 0.30582237 0.55662546 0.15041316 0.53810390 0.65578419 0.35131589 0.57617009 0.79395524 0.32358193 0.87852395 0.41336333 0.47560765 0.67864738 0.32986570 0.61132842 0.66362635 0.53582314 0.30687433 0.85189284 0.48231900 position of ions in cartesian coordinates (Angst): 4.72409430 2.13314230 4.94872910 5.59723000 4.51764420 4.01732000 3.28552910 3.54871190 6.75392710 3.68324120 5.84745530 5.38328770 3.36037960 2.16399740 5.86459880 6.03137520 2.99337830 4.44952730 2.96821450 5.16111050 6.69238760 5.07001220 5.99368730 4.50826440 3.39819830 1.02121020 6.81127880 2.18388850 2.09241600 4.95470890 6.59030000 2.32455730 3.24918950 7.01718510 3.05822370 5.56625460 1.50413160 5.38103900 6.55784190 3.51315890 5.76170090 7.93955240 3.23581930 8.78523950 4.13363330 4.75607650 6.78647380 3.29865700 6.11328420 6.63626350 5.35823140 3.06874330 8.51892840 4.82319000 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4064 (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) : 0.3747696E+03 (-0.1428085E+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 = 1080.14131262 -Hartree energ DENC = -2871.47617124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09327823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01740399 eigenvalues EBANDS = -266.73102376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.76961783 eV energy without entropy = 374.75221385 energy(sigma->0) = 374.76381650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722076E+03 (-0.3598338E+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 = 1080.14131262 -Hartree energ DENC = -2871.47617124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09327823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00540069 eigenvalues EBANDS = -638.92663948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.56199881 eV energy without entropy = 2.55659812 energy(sigma->0) = 2.56019858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9924829E+02 (-0.9890948E+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 = 1080.14131262 -Hartree energ DENC = -2871.47617124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09327823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01452339 eigenvalues EBANDS = -738.18405329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68629230 eV energy without entropy = -96.70081569 energy(sigma->0) = -96.69113343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4540740E+01 (-0.4531472E+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 = 1080.14131262 -Hartree energ DENC = -2871.47617124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09327823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01876626 eigenvalues EBANDS = -742.72903657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22703271 eV energy without entropy = -101.24579897 energy(sigma->0) = -101.23328813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8989502E-01 (-0.8985637E-01) number of electron 49.9999975 magnetization augmentation part 2.6985958 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27720E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -2871.47617124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09327823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01843807 eigenvalues EBANDS = -742.81860340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31692773 eV energy without entropy = -101.33536580 energy(sigma->0) = -101.32307375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8652437E+01 (-0.3085352E+01) number of electron 49.9999979 magnetization augmentation part 2.1308484 magnetization Broyden mixing: rms(total) = 0.11905E+01 rms(broyden)= 0.11901E+01 rms(prec ) = 0.13227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 1.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -2973.46797382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91877410 PAW double counting = 3157.42419784 -3095.81538116 entropy T*S EENTRO = 0.01727161 eigenvalues EBANDS = -637.51784306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66449067 eV energy without entropy = -92.68176229 energy(sigma->0) = -92.67024788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8644723E+00 (-0.1720839E+00) number of electron 49.9999979 magnetization augmentation part 2.0442344 magnetization Broyden mixing: rms(total) = 0.47977E+00 rms(broyden)= 0.47971E+00 rms(prec ) = 0.58381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.1151 1.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -2999.98156551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09816343 PAW double counting = 4877.48481817 -4816.00234233 entropy T*S EENTRO = 0.01541946 eigenvalues EBANDS = -612.19097544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80001840 eV energy without entropy = -91.81543786 energy(sigma->0) = -91.80515822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3767532E+00 (-0.5443826E-01) number of electron 49.9999979 magnetization augmentation part 2.0635719 magnetization Broyden mixing: rms(total) = 0.16305E+00 rms(broyden)= 0.16304E+00 rms(prec ) = 0.22260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1952 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3015.62252682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39558157 PAW double counting = 5647.67282149 -5586.20084916 entropy T*S EENTRO = 0.01424990 eigenvalues EBANDS = -597.45900604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42326524 eV energy without entropy = -91.43751515 energy(sigma->0) = -91.42801521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8291948E-01 (-0.1309250E-01) number of electron 49.9999979 magnetization augmentation part 2.0656287 magnetization Broyden mixing: rms(total) = 0.42320E-01 rms(broyden)= 0.42298E-01 rms(prec ) = 0.85990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5834 2.4459 1.0966 1.0966 1.6944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3031.48846056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40060432 PAW double counting = 5950.51923550 -5889.10059960 entropy T*S EENTRO = 0.01423511 eigenvalues EBANDS = -582.46182433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34034576 eV energy without entropy = -91.35458087 energy(sigma->0) = -91.34509080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8975560E-02 (-0.4575623E-02) number of electron 49.9999979 magnetization augmentation part 2.0549937 magnetization Broyden mixing: rms(total) = 0.30373E-01 rms(broyden)= 0.30361E-01 rms(prec ) = 0.53508E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6550 2.4966 2.4966 0.9544 1.1636 1.1636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3041.53128710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79246580 PAW double counting = 5963.78519629 -5902.38125736 entropy T*S EENTRO = 0.01457669 eigenvalues EBANDS = -572.78752834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33137021 eV energy without entropy = -91.34594690 energy(sigma->0) = -91.33622910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4602579E-02 (-0.1339506E-02) number of electron 49.9999979 magnetization augmentation part 2.0625323 magnetization Broyden mixing: rms(total) = 0.14920E-01 rms(broyden)= 0.14912E-01 rms(prec ) = 0.30248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6735 2.8217 1.9776 1.9776 0.9506 1.1567 1.1567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3042.73020352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69220748 PAW double counting = 5879.26987700 -5817.81740717 entropy T*S EENTRO = 0.01450435 eigenvalues EBANDS = -571.54141474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33597278 eV energy without entropy = -91.35047714 energy(sigma->0) = -91.34080757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2939158E-02 (-0.3049787E-03) number of electron 49.9999979 magnetization augmentation part 2.0627397 magnetization Broyden mixing: rms(total) = 0.11350E-01 rms(broyden)= 0.11349E-01 rms(prec ) = 0.19468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7792 3.6118 2.5463 2.0133 0.9816 1.0065 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3045.81711760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79627061 PAW double counting = 5899.45303063 -5837.99847578 entropy T*S EENTRO = 0.01445962 eigenvalues EBANDS = -568.56354323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33891194 eV energy without entropy = -91.35337156 energy(sigma->0) = -91.34373182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3774623E-02 (-0.1549801E-03) number of electron 49.9999979 magnetization augmentation part 2.0600917 magnetization Broyden mixing: rms(total) = 0.43542E-02 rms(broyden)= 0.43506E-02 rms(prec ) = 0.88349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8782 4.4739 2.5458 2.2100 1.4862 0.9553 1.0392 1.1576 1.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3047.40989382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81187802 PAW double counting = 5900.43258764 -5838.97948279 entropy T*S EENTRO = 0.01451095 eigenvalues EBANDS = -566.98875039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34268657 eV energy without entropy = -91.35719752 energy(sigma->0) = -91.34752355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3460231E-02 (-0.6081003E-04) number of electron 49.9999979 magnetization augmentation part 2.0597537 magnetization Broyden mixing: rms(total) = 0.34747E-02 rms(broyden)= 0.34727E-02 rms(prec ) = 0.55419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 5.5033 2.6627 2.3467 1.5514 0.9193 1.0869 1.0869 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.03451351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81856269 PAW double counting = 5906.88066649 -5845.42841725 entropy T*S EENTRO = 0.01454323 eigenvalues EBANDS = -566.37345225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34614680 eV energy without entropy = -91.36069003 energy(sigma->0) = -91.35099454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1415398E-02 (-0.1412476E-04) number of electron 49.9999979 magnetization augmentation part 2.0592735 magnetization Broyden mixing: rms(total) = 0.34967E-02 rms(broyden)= 0.34963E-02 rms(prec ) = 0.48557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 6.2215 2.7938 2.3665 1.9497 1.2191 1.2191 0.9517 0.9517 1.1210 1.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.23081522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82312657 PAW double counting = 5907.80936987 -5846.35874833 entropy T*S EENTRO = 0.01452372 eigenvalues EBANDS = -566.18148261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34756219 eV energy without entropy = -91.36208591 energy(sigma->0) = -91.35240343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1337235E-02 (-0.3527136E-04) number of electron 49.9999979 magnetization augmentation part 2.0605211 magnetization Broyden mixing: rms(total) = 0.20022E-02 rms(broyden)= 0.19999E-02 rms(prec ) = 0.27435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0193 6.9126 3.2498 2.5353 1.9781 1.1519 1.1519 1.1947 0.9595 0.9595 1.0596 1.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.05304559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80766799 PAW double counting = 5900.12683224 -5838.67322636 entropy T*S EENTRO = 0.01449261 eigenvalues EBANDS = -566.34808413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34889943 eV energy without entropy = -91.36339204 energy(sigma->0) = -91.35373030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2851707E-03 (-0.5416990E-05) number of electron 49.9999979 magnetization augmentation part 2.0604827 magnetization Broyden mixing: rms(total) = 0.12242E-02 rms(broyden)= 0.12239E-02 rms(prec ) = 0.16093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9903 7.0531 3.3937 2.5602 2.2031 1.4947 1.0992 1.0992 1.1170 1.1170 0.9033 0.9213 0.9213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.07519148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80857744 PAW double counting = 5901.76455427 -5840.31164233 entropy T*S EENTRO = 0.01451315 eigenvalues EBANDS = -566.32645946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34918460 eV energy without entropy = -91.36369775 energy(sigma->0) = -91.35402232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.2570303E-03 (-0.4639746E-05) number of electron 49.9999979 magnetization augmentation part 2.0604744 magnetization Broyden mixing: rms(total) = 0.11447E-02 rms(broyden)= 0.11443E-02 rms(prec ) = 0.14197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0283 7.3016 4.1106 2.6112 2.4476 1.8349 1.1409 1.1409 1.0588 1.0588 0.9052 0.9052 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.02514505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80611393 PAW double counting = 5901.16493502 -5839.71170242 entropy T*S EENTRO = 0.01451779 eigenvalues EBANDS = -566.37462471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34944163 eV energy without entropy = -91.36395942 energy(sigma->0) = -91.35428089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7663532E-04 (-0.9290564E-06) number of electron 49.9999979 magnetization augmentation part 2.0602966 magnetization Broyden mixing: rms(total) = 0.54906E-03 rms(broyden)= 0.54892E-03 rms(prec ) = 0.70625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0239 7.6092 4.3212 2.7323 2.3966 1.8954 1.0307 1.0307 1.1591 1.1591 1.0621 1.0621 0.9387 0.9687 0.9687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.03947103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80742964 PAW double counting = 5902.16948134 -5840.71672127 entropy T*S EENTRO = 0.01451564 eigenvalues EBANDS = -566.36121640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34951827 eV energy without entropy = -91.36403390 energy(sigma->0) = -91.35435681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3202698E-04 (-0.1085409E-05) number of electron 49.9999979 magnetization augmentation part 2.0601537 magnetization Broyden mixing: rms(total) = 0.22316E-03 rms(broyden)= 0.22237E-03 rms(prec ) = 0.31240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 7.7665 4.5558 2.6738 2.6738 1.7796 1.7796 1.0083 1.0083 1.1244 1.1244 1.0411 1.0411 0.9309 0.9309 0.8622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.05098917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80825482 PAW double counting = 5902.48428320 -5841.03169227 entropy T*S EENTRO = 0.01450965 eigenvalues EBANDS = -566.35038034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34955029 eV energy without entropy = -91.36405995 energy(sigma->0) = -91.35438684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.2068022E-04 (-0.3309210E-06) number of electron 49.9999979 magnetization augmentation part 2.0601722 magnetization Broyden mixing: rms(total) = 0.23463E-03 rms(broyden)= 0.23459E-03 rms(prec ) = 0.29436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0334 7.9130 4.8454 2.7622 2.7622 2.1180 1.8361 1.0241 1.0241 1.1756 1.1756 1.0859 1.0859 0.9222 0.9222 0.9411 0.9411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.04296308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80778649 PAW double counting = 5902.56482666 -5841.11218774 entropy T*S EENTRO = 0.01450999 eigenvalues EBANDS = -566.35800710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34957097 eV energy without entropy = -91.36408096 energy(sigma->0) = -91.35440764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5144300E-05 (-0.8848052E-07) number of electron 49.9999979 magnetization augmentation part 2.0601722 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.14131262 -Hartree energ DENC = -3048.04602368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80798877 PAW double counting = 5902.62484922 -5841.17222649 entropy T*S EENTRO = 0.01451133 eigenvalues EBANDS = -566.35513908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34957612 eV energy without entropy = -91.36408745 energy(sigma->0) = -91.35441323 -------------------------------------------------------------------------------------------------------- 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 -79.6783 2 -79.7128 3 -79.7259 4 -79.7196 5 -93.1395 6 -93.1288 7 -93.1478 8 -93.1431 9 -39.6894 10 -39.6564 11 -39.6934 12 -39.6381 13 -39.6938 14 -39.6877 15 -40.3446 16 -39.7120 17 -39.6753 18 -40.3541 E-fermi : -5.7271 XC(G=0): -2.5954 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3208 2.00000 2 -23.7940 2.00000 3 -23.7881 2.00000 4 -23.2394 2.00000 5 -14.2754 2.00000 6 -13.0472 2.00000 7 -13.0310 2.00000 8 -11.0409 2.00000 9 -10.2998 2.00000 10 -9.6758 2.00000 11 -9.4154 2.00000 12 -9.1968 2.00000 13 -9.1347 2.00000 14 -8.9655 2.00000 15 -8.7905 2.00000 16 -8.4859 2.00000 17 -8.1220 2.00000 18 -7.6915 2.00000 19 -7.6020 2.00000 20 -7.1497 2.00000 21 -6.9624 2.00000 22 -6.8302 2.00000 23 -6.2410 2.00169 24 -6.1738 2.00700 25 -5.8896 1.98651 26 0.1900 0.00000 27 0.4048 0.00000 28 0.4965 0.00000 29 0.6048 0.00000 30 0.7602 0.00000 31 1.3055 0.00000 32 1.4049 0.00000 33 1.4929 0.00000 34 1.5315 0.00000 35 1.7694 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3212 2.00000 2 -23.7945 2.00000 3 -23.7886 2.00000 4 -23.2399 2.00000 5 -14.2756 2.00000 6 -13.0475 2.00000 7 -13.0313 2.00000 8 -11.0414 2.00000 9 -10.2982 2.00000 10 -9.6779 2.00000 11 -9.4151 2.00000 12 -9.1980 2.00000 13 -9.1355 2.00000 14 -8.9660 2.00000 15 -8.7905 2.00000 16 -8.4864 2.00000 17 -8.1225 2.00000 18 -7.6921 2.00000 19 -7.6031 2.00000 20 -7.1510 2.00000 21 -6.9634 2.00000 22 -6.8313 2.00000 23 -6.2379 2.00181 24 -6.1736 2.00703 25 -5.8971 2.00354 26 0.3219 0.00000 27 0.3421 0.00000 28 0.6020 0.00000 29 0.6734 0.00000 30 0.7255 0.00000 31 0.9404 0.00000 32 1.4316 0.00000 33 1.4563 0.00000 34 1.6755 0.00000 35 1.7245 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.357E+02 0.189E+03 0.581E+02 0.368E+02 -.206E+03 -.663E+02 -.108E+01 0.173E+02 0.823E+01 -.210E-04 0.236E-03 0.249E-03 -.118E+03 -.406E+02 0.167E+03 0.120E+03 0.415E+02 -.186E+03 -.164E+01 -.834E+00 0.184E+02 0.165E-03 0.189E-03 -.491E-03 0.719E+02 0.539E+02 -.190E+03 -.672E+02 -.586E+02 0.209E+03 -.477E+01 0.464E+01 -.186E+02 -.864E-04 -.431E-04 0.444E-03 0.962E+02 -.157E+03 0.211E+02 -.109E+03 0.167E+03 -.301E+02 0.131E+02 -.105E+02 0.889E+01 -.175E-04 0.137E-03 0.684E-04 0.113E+03 0.141E+03 -.259E+02 -.116E+03 -.143E+03 0.258E+02 0.255E+01 0.230E+01 0.349E-01 -.494E-03 0.324E-03 0.626E-03 -.169E+03 0.768E+02 0.413E+02 0.172E+03 -.779E+02 -.411E+02 -.329E+01 0.106E+01 -.162E+00 0.314E-03 0.784E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3495761167 eV energy without entropy= -91.3640874485 energy(sigma->0) = -91.35441323 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.975 0.005 4.216 2 1.236 2.975 0.005 4.216 3 1.237 2.971 0.005 4.213 4 1.236 2.974 0.005 4.215 5 0.673 0.955 0.305 1.932 6 0.672 0.957 0.307 1.936 7 0.673 0.958 0.307 1.938 8 0.673 0.957 0.305 1.935 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 157.976 User time (sec): 157.192 System time (sec): 0.784 Elapsed time (sec): 158.150 Maximum memory used (kb): 888744. Average memory used (kb): N/A Minor page faults: 150212 Major page faults: 0 Voluntary context switches: 4215