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 00:46:07 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- 5 1.64 6 1.64 2 0.561 0.452 0.401- 6 1.64 8 1.64 3 0.328 0.354 0.676- 7 1.64 5 1.65 4 0.368 0.584 0.539- 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 2 1.64 1 1.64 7 0.297 0.516 0.670- 14 1.49 13 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 0.210 0.495- 5 1.49 11 0.659 0.233 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 0.323 0.879 0.414- 18 0.75 16 0.476 0.679 0.330- 8 1.48 17 0.612 0.664 0.535- 8 1.49 18 0.306 0.852 0.482- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472171870 0.213498330 0.494914420 0.560739400 0.452074740 0.400895330 0.328159980 0.354311990 0.676213020 0.368492670 0.584401700 0.538851640 0.335674430 0.216274420 0.586216770 0.603120960 0.299491700 0.444945950 0.296676880 0.515621390 0.669745540 0.506979820 0.599276350 0.450850560 0.339637660 0.101814770 0.680675450 0.218216940 0.209586940 0.494700180 0.659137340 0.232556100 0.325035710 0.701911220 0.305704790 0.556558160 0.150247730 0.538062510 0.656301950 0.351363060 0.575626670 0.794336560 0.323283520 0.879426910 0.414228750 0.476143070 0.678983070 0.329621840 0.611776750 0.663655420 0.535234720 0.306352870 0.852150160 0.481731430 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) 0.47217187 0.21349833 0.49491442 0.56073940 0.45207474 0.40089533 0.32815998 0.35431199 0.67621302 0.36849267 0.58440170 0.53885164 0.33567443 0.21627442 0.58621677 0.60312096 0.29949170 0.44494595 0.29667688 0.51562139 0.66974554 0.50697982 0.59927635 0.45085056 0.33963766 0.10181477 0.68067545 0.21821694 0.20958694 0.49470018 0.65913734 0.23255610 0.32503571 0.70191122 0.30570479 0.55655816 0.15024773 0.53806251 0.65630195 0.35136306 0.57562667 0.79433656 0.32328352 0.87942691 0.41422875 0.47614307 0.67898307 0.32962184 0.61177675 0.66365542 0.53523472 0.30635287 0.85215016 0.48173143 position of ions in cartesian coordinates (Angst): 4.72171870 2.13498330 4.94914420 5.60739400 4.52074740 4.00895330 3.28159980 3.54311990 6.76213020 3.68492670 5.84401700 5.38851640 3.35674430 2.16274420 5.86216770 6.03120960 2.99491700 4.44945950 2.96676880 5.15621390 6.69745540 5.06979820 5.99276350 4.50850560 3.39637660 1.01814770 6.80675450 2.18216940 2.09586940 4.94700180 6.59137340 2.32556100 3.25035710 7.01911220 3.05704790 5.56558160 1.50247730 5.38062510 6.56301950 3.51363060 5.75626670 7.94336560 3.23283520 8.79426910 4.14228750 4.76143070 6.78983070 3.29621840 6.11776750 6.63655420 5.35234720 3.06352870 8.52150160 4.81731430 -------------------------------------------------------------------------------------------------------- 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) : 0.3744235E+03 (-0.1428016E+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 = 1075.14127965 -Hartree energ DENC = -2866.82406163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07176508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01788040 eigenvalues EBANDS = -266.70819796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.42348354 eV energy without entropy = 374.40560313 energy(sigma->0) = 374.41752340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719477E+03 (-0.3595982E+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 = 1075.14127965 -Hartree energ DENC = -2866.82406163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07176508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00489033 eigenvalues EBANDS = -638.64286568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.47582575 eV energy without entropy = 2.47093541 energy(sigma->0) = 2.47419564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9921818E+02 (-0.9887974E+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 = 1075.14127965 -Hartree energ DENC = -2866.82406163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07176508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01442639 eigenvalues EBANDS = -737.87057976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.74235227 eV energy without entropy = -96.75677866 energy(sigma->0) = -96.74716107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4483676E+01 (-0.4474350E+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 = 1075.14127965 -Hartree energ DENC = -2866.82406163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07176508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01863014 eigenvalues EBANDS = -742.35845952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22602829 eV energy without entropy = -101.24465843 energy(sigma->0) = -101.23223833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8902051E-01 (-0.8898144E-01) number of electron 50.0000002 magnetization augmentation part 2.6976454 magnetization Broyden mixing: rms(total) = 0.22663E+01 rms(broyden)= 0.22654E+01 rms(prec ) = 0.27697E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -2866.82406163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07176508 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830695 eigenvalues EBANDS = -742.44715684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31504880 eV energy without entropy = -101.33335575 energy(sigma->0) = -101.32115111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8646207E+01 (-0.3085108E+01) number of electron 50.0000001 magnetization augmentation part 2.1287965 magnetization Broyden mixing: rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01 rms(prec ) = 0.13210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 1.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -2968.65321977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89924427 PAW double counting = 3151.63121063 -3090.01723324 entropy T*S EENTRO = 0.01710677 eigenvalues EBANDS = -637.32238092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66884141 eV energy without entropy = -92.68594818 energy(sigma->0) = -92.67454367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8673922E+00 (-0.1709053E+00) number of electron 50.0000001 magnetization augmentation part 2.0432796 magnetization Broyden mixing: rms(total) = 0.47948E+00 rms(broyden)= 0.47942E+00 rms(prec ) = 0.58361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1125 1.4412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -2994.94465269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07192509 PAW double counting = 4859.59336147 -4798.10196902 entropy T*S EENTRO = 0.01528234 eigenvalues EBANDS = -612.21182726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80144923 eV energy without entropy = -91.81673157 energy(sigma->0) = -91.80654334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3773282E+00 (-0.5463903E-01) number of electron 50.0000001 magnetization augmentation part 2.0622086 magnetization Broyden mixing: rms(total) = 0.16247E+00 rms(broyden)= 0.16245E+00 rms(prec ) = 0.22180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1935 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3010.63798780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37773183 PAW double counting = 5627.74313801 -5566.26257879 entropy T*S EENTRO = 0.01415359 eigenvalues EBANDS = -597.43500867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42412099 eV energy without entropy = -91.43827458 energy(sigma->0) = -91.42883885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8200206E-01 (-0.1304478E-01) number of electron 50.0000001 magnetization augmentation part 2.0643069 magnetization Broyden mixing: rms(total) = 0.42441E-01 rms(broyden)= 0.42419E-01 rms(prec ) = 0.85873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 2.4467 1.0960 1.0960 1.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3026.40811958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37896245 PAW double counting = 5926.60240096 -5865.17433913 entropy T*S EENTRO = 0.01412736 eigenvalues EBANDS = -582.53158183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34211893 eV energy without entropy = -91.35624629 energy(sigma->0) = -91.34682805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8874472E-02 (-0.4583935E-02) number of electron 50.0000001 magnetization augmentation part 2.0536810 magnetization Broyden mixing: rms(total) = 0.30296E-01 rms(broyden)= 0.30284E-01 rms(prec ) = 0.53315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 2.4806 2.4806 0.9510 1.1609 1.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3036.44575027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77116177 PAW double counting = 5938.83491607 -5877.42175635 entropy T*S EENTRO = 0.01445267 eigenvalues EBANDS = -572.86269918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33324446 eV energy without entropy = -91.34769713 energy(sigma->0) = -91.33806201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4450970E-02 (-0.1279510E-02) number of electron 50.0000001 magnetization augmentation part 2.0609338 magnetization Broyden mixing: rms(total) = 0.14133E-01 rms(broyden)= 0.14125E-01 rms(prec ) = 0.29875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6635 2.8095 1.9509 1.9509 0.9510 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3037.59002179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67325420 PAW double counting = 5857.46492003 -5796.00447247 entropy T*S EENTRO = 0.01438425 eigenvalues EBANDS = -571.67219049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33769543 eV energy without entropy = -91.35207968 energy(sigma->0) = -91.34249018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3010320E-02 (-0.2997761E-03) number of electron 50.0000001 magnetization augmentation part 2.0615239 magnetization Broyden mixing: rms(total) = 0.11633E-01 rms(broyden)= 0.11632E-01 rms(prec ) = 0.19753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7851 3.6344 2.5648 2.0000 0.9850 1.0130 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3040.63292066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77214780 PAW double counting = 5874.09045691 -5812.62658993 entropy T*S EENTRO = 0.01433938 eigenvalues EBANDS = -568.73457009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34070575 eV energy without entropy = -91.35504512 energy(sigma->0) = -91.34548554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3805853E-02 (-0.1640788E-03) number of electron 50.0000001 magnetization augmentation part 2.0587525 magnetization Broyden mixing: rms(total) = 0.43739E-02 rms(broyden)= 0.43700E-02 rms(prec ) = 0.87912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8580 4.4305 2.5589 2.1517 1.4191 0.9535 1.0283 1.1612 1.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.28515503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79018754 PAW double counting = 5876.29131748 -5814.82927614 entropy T*S EENTRO = 0.01438823 eigenvalues EBANDS = -567.10240452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34451160 eV energy without entropy = -91.35889983 energy(sigma->0) = -91.34930768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3244934E-02 (-0.5476154E-04) number of electron 50.0000001 magnetization augmentation part 2.0584607 magnetization Broyden mixing: rms(total) = 0.34107E-02 rms(broyden)= 0.34088E-02 rms(prec ) = 0.55538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9256 5.4992 2.6645 2.3578 1.5458 0.9204 1.0894 1.0894 1.0820 1.0820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.87216926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79643242 PAW double counting = 5882.34580824 -5820.88439985 entropy T*S EENTRO = 0.01441956 eigenvalues EBANDS = -566.52427850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34775653 eV energy without entropy = -91.36217610 energy(sigma->0) = -91.35256305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1624973E-02 (-0.1555347E-04) number of electron 50.0000001 magnetization augmentation part 2.0579733 magnetization Broyden mixing: rms(total) = 0.34735E-02 rms(broyden)= 0.34731E-02 rms(prec ) = 0.48083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0068 6.2823 2.7999 2.3809 2.0177 1.2099 1.2099 0.9566 0.9566 1.1271 1.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3043.10836972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80181988 PAW double counting = 5883.66684757 -5822.20730336 entropy T*S EENTRO = 0.01440233 eigenvalues EBANDS = -566.29320905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34938151 eV energy without entropy = -91.36378384 energy(sigma->0) = -91.35418228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1309126E-02 (-0.3540314E-04) number of electron 50.0000001 magnetization augmentation part 2.0592817 magnetization Broyden mixing: rms(total) = 0.20118E-02 rms(broyden)= 0.20093E-02 rms(prec ) = 0.27348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0137 6.8844 3.2254 2.5333 1.9787 1.1541 1.1541 1.1837 0.9566 0.9566 1.0622 1.0622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.91603561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78539084 PAW double counting = 5875.61053251 -5814.14780787 entropy T*S EENTRO = 0.01437302 eigenvalues EBANDS = -566.47357436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35069063 eV energy without entropy = -91.36506365 energy(sigma->0) = -91.35548164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2584254E-03 (-0.5378541E-05) number of electron 50.0000001 magnetization augmentation part 2.0591621 magnetization Broyden mixing: rms(total) = 0.11863E-02 rms(broyden)= 0.11859E-02 rms(prec ) = 0.15769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9981 7.0879 3.4067 2.5731 2.1776 1.5311 1.1402 1.1402 1.1249 1.1249 0.9179 0.9179 0.8342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.94523259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78712269 PAW double counting = 5877.61222387 -5816.15035723 entropy T*S EENTRO = 0.01439380 eigenvalues EBANDS = -566.44553045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35094906 eV energy without entropy = -91.36534286 energy(sigma->0) = -91.35574699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2497171E-03 (-0.4579413E-05) number of electron 50.0000001 magnetization augmentation part 2.0591125 magnetization Broyden mixing: rms(total) = 0.11113E-02 rms(broyden)= 0.11108E-02 rms(prec ) = 0.13968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0240 7.3234 4.1013 2.5991 2.3998 1.8489 1.1495 1.1495 1.0679 1.0679 0.9155 0.9155 0.8869 0.8869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.90397683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78522063 PAW double counting = 5877.21009997 -5815.74800305 entropy T*S EENTRO = 0.01439958 eigenvalues EBANDS = -566.48536992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35119878 eV energy without entropy = -91.36559835 energy(sigma->0) = -91.35599863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7557731E-04 (-0.8158525E-06) number of electron 50.0000001 magnetization augmentation part 2.0589604 magnetization Broyden mixing: rms(total) = 0.56110E-03 rms(broyden)= 0.56098E-03 rms(prec ) = 0.72820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0170 7.5681 4.2884 2.7125 2.3896 1.8898 1.0547 1.0547 1.1563 1.1563 1.0694 1.0694 0.9393 0.9449 0.9449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.91098934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78604510 PAW double counting = 5877.93381303 -5816.47207545 entropy T*S EENTRO = 0.01439542 eigenvalues EBANDS = -566.47889396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35127435 eV energy without entropy = -91.36566977 energy(sigma->0) = -91.35607283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3546291E-04 (-0.1577060E-05) number of electron 50.0000001 magnetization augmentation part 2.0588658 magnetization Broyden mixing: rms(total) = 0.36520E-03 rms(broyden)= 0.36441E-03 rms(prec ) = 0.48139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0137 7.7206 4.5373 2.6614 2.6614 1.7262 1.7262 0.9912 0.9912 1.1327 1.1327 1.1011 1.1011 0.9294 0.9294 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.91768194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78654362 PAW double counting = 5878.03115458 -5816.56947334 entropy T*S EENTRO = 0.01438735 eigenvalues EBANDS = -566.47267093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35130982 eV energy without entropy = -91.36569716 energy(sigma->0) = -91.35610560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1953136E-04 (-0.3386062E-06) number of electron 50.0000001 magnetization augmentation part 2.0588732 magnetization Broyden mixing: rms(total) = 0.29069E-03 rms(broyden)= 0.29067E-03 rms(prec ) = 0.36735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0181 7.9111 4.7759 2.7103 2.7103 1.9472 1.9472 1.0206 1.0206 1.1876 1.1876 1.1057 1.1057 0.9310 0.9310 0.8985 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.91175786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78620373 PAW double counting = 5878.23566264 -5816.77396827 entropy T*S EENTRO = 0.01439017 eigenvalues EBANDS = -566.47829061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35132935 eV energy without entropy = -91.36571952 energy(sigma->0) = -91.35612607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5021644E-05 (-0.1537777E-06) number of electron 50.0000001 magnetization augmentation part 2.0588732 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1075.14127965 -Hartree energ DENC = -3042.91578611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78647078 PAW double counting = 5878.38738835 -5816.92574441 entropy T*S EENTRO = 0.01439212 eigenvalues EBANDS = -566.47448594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35133437 eV energy without entropy = -91.36572649 energy(sigma->0) = -91.35613174 -------------------------------------------------------------------------------------------------------- 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 -79.6868 2 -79.7120 3 -79.7296 4 -79.7325 5 -93.1498 6 -93.1338 7 -93.1587 8 -93.1547 9 -39.6930 10 -39.6660 11 -39.6866 12 -39.6366 13 -39.7011 14 -39.6918 15 -40.4132 16 -39.6968 17 -39.6662 18 -40.4224 E-fermi : -5.7270 XC(G=0): -2.5957 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3152 2.00000 2 -23.7905 2.00000 3 -23.7896 2.00000 4 -23.2433 2.00000 5 -14.2694 2.00000 6 -13.0529 2.00000 7 -13.0234 2.00000 8 -11.0440 2.00000 9 -10.2968 2.00000 10 -9.6735 2.00000 11 -9.4253 2.00000 12 -9.1975 2.00000 13 -9.1478 2.00000 14 -8.9813 2.00000 15 -8.7918 2.00000 16 -8.4824 2.00000 17 -8.1164 2.00000 18 -7.7026 2.00000 19 -7.6142 2.00000 20 -7.1541 2.00000 21 -6.9610 2.00000 22 -6.8412 2.00000 23 -6.2425 2.00163 24 -6.1764 2.00666 25 -5.8898 1.98688 26 0.1886 0.00000 27 0.4043 0.00000 28 0.4915 0.00000 29 0.5955 0.00000 30 0.7566 0.00000 31 1.2982 0.00000 32 1.4122 0.00000 33 1.5062 0.00000 34 1.5286 0.00000 35 1.7742 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3157 2.00000 2 -23.7909 2.00000 3 -23.7901 2.00000 4 -23.2438 2.00000 5 -14.2697 2.00000 6 -13.0534 2.00000 7 -13.0236 2.00000 8 -11.0446 2.00000 9 -10.2952 2.00000 10 -9.6755 2.00000 11 -9.4251 2.00000 12 -9.1985 2.00000 13 -9.1487 2.00000 14 -8.9818 2.00000 15 -8.7918 2.00000 16 -8.4829 2.00000 17 -8.1169 2.00000 18 -7.7032 2.00000 19 -7.6152 2.00000 20 -7.1554 2.00000 21 -6.9619 2.00000 22 -6.8422 2.00000 23 -6.2394 2.00175 24 -6.1762 2.00668 25 -5.8972 2.00379 26 0.3173 0.00000 27 0.3412 0.00000 28 0.5969 0.00000 29 0.6719 0.00000 30 0.7245 0.00000 31 0.9364 0.00000 32 1.4301 0.00000 33 1.4645 0.00000 34 1.6752 0.00000 35 1.7230 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 ----------------------------------------------------------------------------------------------- -.358E+02 0.188E+03 0.582E+02 0.370E+02 -.205E+03 -.664E+02 -.117E+01 0.172E+02 0.820E+01 -.256E-04 0.402E-04 0.117E-03 -.118E+03 -.410E+02 0.168E+03 0.120E+03 0.421E+02 -.186E+03 -.217E+01 -.106E+01 0.188E+02 0.167E-03 0.191E-03 -.482E-03 0.718E+02 0.543E+02 -.190E+03 -.670E+02 -.593E+02 0.209E+03 -.476E+01 0.486E+01 -.189E+02 -.675E-04 -.859E-05 0.384E-03 0.953E+02 -.156E+03 0.206E+02 -.108E+03 0.167E+03 -.293E+02 0.131E+02 -.105E+02 0.867E+01 -.855E-05 0.156E-03 0.302E-04 0.113E+03 0.140E+03 -.250E+02 -.116E+03 -.142E+03 0.250E+02 0.245E+01 0.237E+01 0.562E-01 -.170E-03 0.264E-03 0.388E-03 -.168E+03 0.769E+02 0.405E+02 0.171E+03 -.780E+02 -.404E+02 -.341E+01 0.104E+01 -.679E-01 0.284E-04 0.517E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3513343683 eV energy without entropy= -91.3657264873 energy(sigma->0) = -91.35613174 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.215 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.236 2.973 0.005 4.214 5 0.673 0.954 0.304 1.931 6 0.672 0.956 0.306 1.933 7 0.673 0.957 0.306 1.935 8 0.672 0.954 0.303 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 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.24 26.12 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): 159.176 User time (sec): 158.424 System time (sec): 0.752 Elapsed time (sec): 159.330 Maximum memory used (kb): 889160. Average memory used (kb): N/A Minor page faults: 97657 Major page faults: 0 Voluntary context switches: 2719