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 01:28:10 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 0.471 0.221 0.490- 5 1.64 6 1.64 2 0.564 0.460 0.402- 8 1.64 6 1.64 3 0.327 0.351 0.678- 7 1.65 5 1.65 4 0.372 0.581 0.545- 8 1.64 7 1.65 5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.506 0.604 0.454- 16 1.48 17 1.48 2 1.64 4 1.64 9 0.329 0.099 0.662- 5 1.48 10 0.217 0.228 0.483- 5 1.49 11 0.663 0.242 0.326- 6 1.48 12 0.699 0.314 0.559- 6 1.49 13 0.153 0.539 0.666- 7 1.49 14 0.357 0.569 0.801- 7 1.49 15 0.333 0.854 0.421- 18 0.75 16 0.474 0.682 0.332- 8 1.48 17 0.609 0.673 0.536- 8 1.48 18 0.302 0.816 0.478- 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) 0.471028620 0.220711200 0.489933000 0.563512550 0.459679130 0.402208010 0.327125800 0.350833380 0.677709400 0.371516560 0.581424550 0.544974430 0.332375730 0.220568710 0.577253120 0.603577280 0.306631520 0.445084440 0.299377790 0.513048460 0.676060330 0.506189620 0.604164630 0.453602710 0.328882380 0.098857170 0.661734890 0.217448850 0.227614950 0.483309180 0.663072690 0.241994820 0.325769700 0.698500900 0.313772800 0.559392710 0.153263070 0.538885690 0.666101130 0.356501480 0.569465360 0.801111940 0.332601070 0.853876560 0.421228090 0.474239770 0.681825660 0.331623360 0.608801190 0.672975990 0.535678600 0.302070810 0.816187380 0.478282920 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) 0.47102862 0.22071120 0.48993300 0.56351255 0.45967913 0.40220801 0.32712580 0.35083338 0.67770940 0.37151656 0.58142455 0.54497443 0.33237573 0.22056871 0.57725312 0.60357728 0.30663152 0.44508444 0.29937779 0.51304846 0.67606033 0.50618962 0.60416463 0.45360271 0.32888238 0.09885717 0.66173489 0.21744885 0.22761495 0.48330918 0.66307269 0.24199482 0.32576970 0.69850090 0.31377280 0.55939271 0.15326307 0.53888569 0.66610113 0.35650148 0.56946536 0.80111194 0.33260107 0.85387656 0.42122809 0.47423977 0.68182566 0.33162336 0.60880119 0.67297599 0.53567860 0.30207081 0.81618738 0.47828292 position of ions in cartesian coordinates (Angst): 4.71028620 2.20711200 4.89933000 5.63512550 4.59679130 4.02208010 3.27125800 3.50833380 6.77709400 3.71516560 5.81424550 5.44974430 3.32375730 2.20568710 5.77253120 6.03577280 3.06631520 4.45084440 2.99377790 5.13048460 6.76060330 5.06189620 6.04164630 4.53602710 3.28882380 0.98857170 6.61734890 2.17448850 2.27614950 4.83309180 6.63072690 2.41994820 3.25769700 6.98500900 3.13772800 5.59392710 1.53263070 5.38885690 6.66101130 3.56501480 5.69465360 8.01111940 3.32601070 8.53876560 4.21228090 4.74239770 6.81825660 3.31623360 6.08801190 6.72975990 5.35678600 3.02070810 8.16187380 4.78282920 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 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) : 0.3762001E+03 (-0.1428528E+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 = 1096.52224669 -Hartree energ DENC = -2886.49769308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21948133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00619121 eigenvalues EBANDS = -266.77498877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.20005538 eV energy without entropy = 376.19386417 energy(sigma->0) = 376.19799165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3727280E+03 (-0.3597326E+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 = 1096.52224669 -Hartree energ DENC = -2886.49769308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21948133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00472894 eigenvalues EBANDS = -639.50157161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.47201027 eV energy without entropy = 3.46728133 energy(sigma->0) = 3.47043395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003181E+03 (-0.9997977E+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 = 1096.52224669 -Hartree energ DENC = -2886.49769308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21948133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01522311 eigenvalues EBANDS = -739.83019434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.84611829 eV energy without entropy = -96.86134140 energy(sigma->0) = -96.85119266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4362648E+01 (-0.4352400E+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 = 1096.52224669 -Hartree energ DENC = -2886.49769308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21948133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01967834 eigenvalues EBANDS = -744.19729772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.20876644 eV energy without entropy = -101.22844478 energy(sigma->0) = -101.21532588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8614804E-01 (-0.8611296E-01) number of electron 50.0000139 magnetization augmentation part 2.7008137 magnetization Broyden mixing: rms(total) = 0.22792E+01 rms(broyden)= 0.22783E+01 rms(prec ) = 0.27813E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -2886.49769308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21948133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01930126 eigenvalues EBANDS = -744.28306868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29491448 eV energy without entropy = -101.31421574 energy(sigma->0) = -101.30134823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8671043E+01 (-0.3080366E+01) number of electron 50.0000116 magnetization augmentation part 2.1342543 magnetization Broyden mixing: rms(total) = 0.11946E+01 rms(broyden)= 0.11943E+01 rms(prec ) = 0.13274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 1.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -2988.61184007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.04435731 PAW double counting = 3169.89297980 -3108.29122341 entropy T*S EENTRO = 0.01911348 eigenvalues EBANDS = -638.83465688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62387189 eV energy without entropy = -92.64298537 energy(sigma->0) = -92.63024305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8785891E+00 (-0.1715656E+00) number of electron 50.0000114 magnetization augmentation part 2.0467331 magnetization Broyden mixing: rms(total) = 0.48071E+00 rms(broyden)= 0.48064E+00 rms(prec ) = 0.58501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.1149 1.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3015.53894102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24483204 PAW double counting = 4913.44736872 -4851.97987082 entropy T*S EENTRO = 0.01635619 eigenvalues EBANDS = -613.09242581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74528282 eV energy without entropy = -91.76163901 energy(sigma->0) = -91.75073488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3797601E+00 (-0.5544362E-01) number of electron 50.0000115 magnetization augmentation part 2.0661598 magnetization Broyden mixing: rms(total) = 0.16297E+00 rms(broyden)= 0.16296E+00 rms(prec ) = 0.22252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1936 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3031.28710799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54448014 PAW double counting = 5689.02605497 -5627.57131216 entropy T*S EENTRO = 0.01463464 eigenvalues EBANDS = -598.24967020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36552272 eV energy without entropy = -91.38015735 energy(sigma->0) = -91.37040093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8294597E-01 (-0.1319306E-01) number of electron 50.0000115 magnetization augmentation part 2.0684850 magnetization Broyden mixing: rms(total) = 0.42532E-01 rms(broyden)= 0.42511E-01 rms(prec ) = 0.86225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 2.4545 1.0983 1.0983 1.7194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3047.13977578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54495690 PAW double counting = 5996.43901417 -5935.03839697 entropy T*S EENTRO = 0.01449699 eigenvalues EBANDS = -583.26026994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28257675 eV energy without entropy = -91.29707374 energy(sigma->0) = -91.28740908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8989058E-02 (-0.4690974E-02) number of electron 50.0000115 magnetization augmentation part 2.0577139 magnetization Broyden mixing: rms(total) = 0.30684E-01 rms(broyden)= 0.30672E-01 rms(prec ) = 0.53555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 2.4961 2.4961 0.9517 1.1634 1.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3057.35259693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94443707 PAW double counting = 6010.36792472 -5948.98301746 entropy T*S EENTRO = 0.01481392 eigenvalues EBANDS = -573.42254690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27358769 eV energy without entropy = -91.28840161 energy(sigma->0) = -91.27852567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4637475E-02 (-0.1392485E-02) number of electron 50.0000115 magnetization augmentation part 2.0653352 magnetization Broyden mixing: rms(total) = 0.15229E-01 rms(broyden)= 0.15221E-01 rms(prec ) = 0.30294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6620 2.7973 1.9521 1.9521 0.9505 1.1599 1.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3058.49922990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84116650 PAW double counting = 5923.46669079 -5862.03239493 entropy T*S EENTRO = 0.01474112 eigenvalues EBANDS = -572.22659664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27822517 eV energy without entropy = -91.29296629 energy(sigma->0) = -91.28313887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2816901E-02 (-0.2928940E-03) number of electron 50.0000115 magnetization augmentation part 2.0657271 magnetization Broyden mixing: rms(total) = 0.11692E-01 rms(broyden)= 0.11691E-01 rms(prec ) = 0.19907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7935 3.6857 2.5793 1.9777 0.9871 1.0300 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3061.46616589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94195279 PAW double counting = 5944.03246226 -5882.59632242 entropy T*S EENTRO = 0.01469957 eigenvalues EBANDS = -569.36506627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28104207 eV energy without entropy = -91.29574164 energy(sigma->0) = -91.28594193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3713704E-02 (-0.1675417E-03) number of electron 50.0000115 magnetization augmentation part 2.0630166 magnetization Broyden mixing: rms(total) = 0.46618E-02 rms(broyden)= 0.46580E-02 rms(prec ) = 0.90814E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8270 4.2122 2.5223 2.1304 1.3826 0.9439 1.0784 1.1730 1.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.14566786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96093335 PAW double counting = 5945.57404952 -5884.13957756 entropy T*S EENTRO = 0.01473817 eigenvalues EBANDS = -567.70662928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28475577 eV energy without entropy = -91.29949394 energy(sigma->0) = -91.28966850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3322752E-02 (-0.6549045E-04) number of electron 50.0000115 magnetization augmentation part 2.0626855 magnetization Broyden mixing: rms(total) = 0.33880E-02 rms(broyden)= 0.33857E-02 rms(prec ) = 0.56716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9188 5.4695 2.6488 2.4061 1.5354 0.9072 1.0769 1.0769 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.73223595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96711729 PAW double counting = 5951.53970628 -5890.10604664 entropy T*S EENTRO = 0.01477925 eigenvalues EBANDS = -567.12879662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28807852 eV energy without entropy = -91.30285777 energy(sigma->0) = -91.29300494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1586127E-02 (-0.1916178E-04) number of electron 50.0000115 magnetization augmentation part 2.0620368 magnetization Broyden mixing: rms(total) = 0.38589E-02 rms(broyden)= 0.38583E-02 rms(prec ) = 0.52561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9536 6.0157 2.7453 2.3490 1.9005 1.1920 1.1920 0.9554 0.9554 1.1155 1.1155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3064.02699561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97532704 PAW double counting = 5954.89894878 -5893.46768725 entropy T*S EENTRO = 0.01477076 eigenvalues EBANDS = -566.84142625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28966465 eV energy without entropy = -91.30443541 energy(sigma->0) = -91.29458824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1299367E-02 (-0.3610686E-04) number of electron 50.0000115 magnetization augmentation part 2.0632165 magnetization Broyden mixing: rms(total) = 0.18361E-02 rms(broyden)= 0.18331E-02 rms(prec ) = 0.26434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0003 6.8361 3.1910 2.5461 1.9435 1.1618 1.1618 1.2072 0.9562 0.9562 1.0219 1.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.82678315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95885190 PAW double counting = 5946.36968553 -5884.93518915 entropy T*S EENTRO = 0.01473848 eigenvalues EBANDS = -567.02966552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29096402 eV energy without entropy = -91.30570250 energy(sigma->0) = -91.29587685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3683855E-03 (-0.5952820E-05) number of electron 50.0000115 magnetization augmentation part 2.0633768 magnetization Broyden mixing: rms(total) = 0.14650E-02 rms(broyden)= 0.14646E-02 rms(prec ) = 0.18995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9561 6.9751 3.3093 2.5628 2.1104 1.4829 1.0198 1.0198 1.1330 1.1330 0.9008 0.9134 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.82467255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95832157 PAW double counting = 5947.20997722 -5885.77581623 entropy T*S EENTRO = 0.01475347 eigenvalues EBANDS = -567.03129378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29133240 eV energy without entropy = -91.30608587 energy(sigma->0) = -91.29625023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2242774E-03 (-0.3884587E-05) number of electron 50.0000115 magnetization augmentation part 2.0633149 magnetization Broyden mixing: rms(total) = 0.12167E-02 rms(broyden)= 0.12162E-02 rms(prec ) = 0.15062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0055 7.2365 3.9693 2.4875 2.4875 1.7590 1.1548 1.1548 1.0815 1.0815 0.9216 0.9216 0.9076 0.9076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.78940176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95645352 PAW double counting = 5946.67666947 -5885.24236913 entropy T*S EENTRO = 0.01475828 eigenvalues EBANDS = -567.06506494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29155668 eV energy without entropy = -91.30631496 energy(sigma->0) = -91.29647611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1218898E-03 (-0.1391774E-05) number of electron 50.0000115 magnetization augmentation part 2.0631165 magnetization Broyden mixing: rms(total) = 0.53227E-03 rms(broyden)= 0.53210E-03 rms(prec ) = 0.69336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0181 7.5731 4.3070 2.7432 2.3383 1.9110 0.9832 0.9832 1.1676 1.1676 1.1037 1.1037 0.9449 0.9632 0.9632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.79653456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95737947 PAW double counting = 5947.78520918 -5886.35134283 entropy T*S EENTRO = 0.01475817 eigenvalues EBANDS = -567.05854589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29167857 eV energy without entropy = -91.30643675 energy(sigma->0) = -91.29659796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3777166E-04 (-0.9501112E-06) number of electron 50.0000115 magnetization augmentation part 2.0629417 magnetization Broyden mixing: rms(total) = 0.22425E-03 rms(broyden)= 0.22373E-03 rms(prec ) = 0.31042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 7.7305 4.5547 2.6727 2.6727 1.8828 1.6429 0.9697 0.9697 1.2000 1.2000 1.1365 1.1365 0.9165 0.9165 0.8545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.81434639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95871801 PAW double counting = 5948.30630832 -5886.87269765 entropy T*S EENTRO = 0.01475481 eigenvalues EBANDS = -567.04185133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29171634 eV energy without entropy = -91.30647115 energy(sigma->0) = -91.29663461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.2426836E-04 (-0.5539002E-06) number of electron 50.0000115 magnetization augmentation part 2.0629728 magnetization Broyden mixing: rms(total) = 0.29261E-03 rms(broyden)= 0.29247E-03 rms(prec ) = 0.36934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0120 7.8937 4.8543 2.7773 2.7773 1.9765 1.8521 0.9810 0.9810 1.1670 1.1670 1.0976 1.0976 0.8754 0.8754 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.80394833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95814738 PAW double counting = 5947.98837376 -5886.55462250 entropy T*S EENTRO = 0.01475344 eigenvalues EBANDS = -567.05184224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29174061 eV energy without entropy = -91.30649405 energy(sigma->0) = -91.29665842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3653667E-05 (-0.9205454E-07) number of electron 50.0000115 magnetization augmentation part 2.0629728 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.52224669 -Hartree energ DENC = -3063.80393118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95814413 PAW double counting = 5948.02626920 -5886.59251954 entropy T*S EENTRO = 0.01475417 eigenvalues EBANDS = -567.05185893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29174427 eV energy without entropy = -91.30649844 energy(sigma->0) = -91.29666232 -------------------------------------------------------------------------------------------------------- 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 -79.7092 2 -79.6835 3 -79.7110 4 -79.7555 5 -93.1228 6 -93.1082 7 -93.1820 8 -93.1116 9 -39.7111 10 -39.6662 11 -39.6937 12 -39.6406 13 -39.7192 14 -39.7261 15 -40.3942 16 -39.6769 17 -39.6746 18 -40.4172 E-fermi : -5.7371 XC(G=0): -2.5861 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3458 2.00000 2 -23.8168 2.00000 3 -23.8018 2.00000 4 -23.2504 2.00000 5 -14.2917 2.00000 6 -13.1000 2.00000 7 -13.0028 2.00000 8 -11.0548 2.00000 9 -10.3320 2.00000 10 -9.7269 2.00000 11 -9.5368 2.00000 12 -9.2539 2.00000 13 -9.1712 2.00000 14 -8.9270 2.00000 15 -8.7443 2.00000 16 -8.4923 2.00000 17 -8.0928 2.00000 18 -7.6870 2.00000 19 -7.6366 2.00000 20 -7.1589 2.00000 21 -6.9546 2.00000 22 -6.8209 2.00000 23 -6.2202 2.00335 24 -6.1914 2.00604 25 -5.9006 1.98875 26 0.1945 0.00000 27 0.3894 0.00000 28 0.4793 0.00000 29 0.6092 0.00000 30 0.7708 0.00000 31 1.3116 0.00000 32 1.4194 0.00000 33 1.5187 0.00000 34 1.5524 0.00000 35 1.7581 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3462 2.00000 2 -23.8173 2.00000 3 -23.8023 2.00000 4 -23.2509 2.00000 5 -14.2920 2.00000 6 -13.1005 2.00000 7 -13.0030 2.00000 8 -11.0554 2.00000 9 -10.3305 2.00000 10 -9.7287 2.00000 11 -9.5369 2.00000 12 -9.2544 2.00000 13 -9.1724 2.00000 14 -8.9274 2.00000 15 -8.7445 2.00000 16 -8.4929 2.00000 17 -8.0934 2.00000 18 -7.6877 2.00000 19 -7.6377 2.00000 20 -7.1600 2.00000 21 -6.9555 2.00000 22 -6.8220 2.00000 23 -6.2177 2.00353 24 -6.1911 2.00608 25 -5.9072 2.00376 26 0.3122 0.00000 27 0.3693 0.00000 28 0.5689 0.00000 29 0.6595 0.00000 30 0.7473 0.00000 31 0.9695 0.00000 32 1.3794 0.00000 33 1.5035 0.00000 34 1.6791 0.00000 35 1.7242 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2917442651 eV energy without entropy= -91.3064984395 energy(sigma->0) = -91.29666232 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.218 2 1.237 2.978 0.005 4.220 3 1.238 2.970 0.005 4.213 4 1.234 2.978 0.005 4.216 5 0.674 0.961 0.308 1.942 6 0.672 0.961 0.309 1.943 7 0.673 0.956 0.305 1.933 8 0.674 0.962 0.310 1.945 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 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 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.154 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.693 User time (sec): 157.868 System time (sec): 0.824 Elapsed time (sec): 158.856 Maximum memory used (kb): 895396. Average memory used (kb): N/A Minor page faults: 173976 Major page faults: 0 Voluntary context switches: 2174