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 05:41:04 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 0.216 0.494- 5 1.64 6 1.64 2 0.569 0.452 0.402- 6 1.64 8 1.65 3 0.323 0.350 0.677- 7 1.64 5 1.65 4 0.375 0.578 0.543- 8 1.64 7 1.65 5 0.333 0.215 0.582- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.511 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.65 9 0.335 0.097 0.672- 5 1.49 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.301 0.556- 6 1.49 13 0.154 0.542 0.659- 7 1.49 14 0.356 0.568 0.799- 7 1.49 15 0.318 0.908 0.428- 18 0.76 16 0.474 0.675 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.286 0.856 0.472- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471960930 0.216094440 0.493992280 0.568860410 0.451898130 0.402098390 0.323059630 0.349500180 0.677045450 0.375352000 0.578139020 0.542960430 0.333463310 0.215183430 0.581861770 0.605882240 0.297689790 0.444561660 0.299370870 0.511976300 0.673298550 0.510954910 0.597397210 0.452485360 0.335200420 0.096793430 0.671535700 0.218228360 0.212470850 0.487165430 0.659431120 0.229183570 0.324450750 0.704677360 0.301317390 0.555920870 0.154255050 0.541510840 0.659437960 0.356421270 0.568329880 0.798507150 0.318333440 0.907812600 0.427516010 0.474194690 0.674799000 0.331610040 0.614916830 0.666239200 0.534309750 0.285523260 0.856182700 0.472300140 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) 0.47196093 0.21609444 0.49399228 0.56886041 0.45189813 0.40209839 0.32305963 0.34950018 0.67704545 0.37535200 0.57813902 0.54296043 0.33346331 0.21518343 0.58186177 0.60588224 0.29768979 0.44456166 0.29937087 0.51197630 0.67329855 0.51095491 0.59739721 0.45248536 0.33520042 0.09679343 0.67153570 0.21822836 0.21247085 0.48716543 0.65943112 0.22918357 0.32445075 0.70467736 0.30131739 0.55592087 0.15425505 0.54151084 0.65943796 0.35642127 0.56832988 0.79850715 0.31833344 0.90781260 0.42751601 0.47419469 0.67479900 0.33161004 0.61491683 0.66623920 0.53430975 0.28552326 0.85618270 0.47230014 position of ions in cartesian coordinates (Angst): 4.71960930 2.16094440 4.93992280 5.68860410 4.51898130 4.02098390 3.23059630 3.49500180 6.77045450 3.75352000 5.78139020 5.42960430 3.33463310 2.15183430 5.81861770 6.05882240 2.97689790 4.44561660 2.99370870 5.11976300 6.73298550 5.10954910 5.97397210 4.52485360 3.35200420 0.96793430 6.71535700 2.18228360 2.12470850 4.87165430 6.59431120 2.29183570 3.24450750 7.04677360 3.01317390 5.55920870 1.54255050 5.41510840 6.59437960 3.56421270 5.68329880 7.98507150 3.18333440 9.07812600 4.27516010 4.74194690 6.74799000 3.31610040 6.14916830 6.66239200 5.34309750 2.85523260 8.56182700 4.72300140 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4062 (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) : 0.3740866E+03 (-0.1428014E+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 = 1068.70176922 -Hartree energ DENC = -2860.29723384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04735280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01955997 eigenvalues EBANDS = -267.10970143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.08656470 eV energy without entropy = 374.06700473 energy(sigma->0) = 374.08004471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708425E+03 (-0.3581516E+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 = 1068.70176922 -Hartree energ DENC = -2860.29723384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04735280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146871 eigenvalues EBANDS = -637.93415935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24401553 eV energy without entropy = 3.24254682 energy(sigma->0) = 3.24352596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9988252E+02 (-0.9955082E+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 = 1068.70176922 -Hartree energ DENC = -2860.29723384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04735280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01445830 eigenvalues EBANDS = -737.82966856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63850409 eV energy without entropy = -96.65296239 energy(sigma->0) = -96.64332353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4613839E+01 (-0.4603111E+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 = 1068.70176922 -Hartree energ DENC = -2860.29723384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04735280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01807144 eigenvalues EBANDS = -742.44712066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25234305 eV energy without entropy = -101.27041449 energy(sigma->0) = -101.25836686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9106615E-01 (-0.9102462E-01) number of electron 49.9999956 magnetization augmentation part 2.7011363 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27725E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -2860.29723384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04735280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01771671 eigenvalues EBANDS = -742.53783208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34340920 eV energy without entropy = -101.36112591 energy(sigma->0) = -101.34931477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8669033E+01 (-0.3098622E+01) number of electron 49.9999960 magnetization augmentation part 2.1324483 magnetization Broyden mixing: rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01 rms(prec ) = 0.13226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -2962.37889524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88638368 PAW double counting = 3156.14290292 -3094.53662723 entropy T*S EENTRO = 0.01769039 eigenvalues EBANDS = -637.14275089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67437596 eV energy without entropy = -92.69206635 energy(sigma->0) = -92.68027276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8654607E+00 (-0.1716554E+00) number of electron 49.9999961 magnetization augmentation part 2.0464997 magnetization Broyden mixing: rms(total) = 0.47935E+00 rms(broyden)= 0.47928E+00 rms(prec ) = 0.58305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 1.1138 1.4370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -2988.73462592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06452450 PAW double counting = 4872.22295477 -4810.74204451 entropy T*S EENTRO = 0.01544371 eigenvalues EBANDS = -611.97208823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80891526 eV energy without entropy = -91.82435898 energy(sigma->0) = -91.81406317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3750528E+00 (-0.5413443E-01) number of electron 49.9999961 magnetization augmentation part 2.0652763 magnetization Broyden mixing: rms(total) = 0.16311E+00 rms(broyden)= 0.16310E+00 rms(prec ) = 0.22210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1954 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3004.35419850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36665726 PAW double counting = 5640.57383347 -5579.10506208 entropy T*S EENTRO = 0.01408482 eigenvalues EBANDS = -597.26609781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43386242 eV energy without entropy = -91.44794724 energy(sigma->0) = -91.43855736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8188543E-01 (-0.1317604E-01) number of electron 49.9999962 magnetization augmentation part 2.0674682 magnetization Broyden mixing: rms(total) = 0.42243E-01 rms(broyden)= 0.42223E-01 rms(prec ) = 0.85119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5751 2.4324 1.0960 1.0960 1.6759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3020.13314891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37275484 PAW double counting = 5942.67394355 -5881.25846928 entropy T*S EENTRO = 0.01404658 eigenvalues EBANDS = -582.35802418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35197699 eV energy without entropy = -91.36602357 energy(sigma->0) = -91.35665918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8311913E-02 (-0.4403380E-02) number of electron 49.9999962 magnetization augmentation part 2.0569297 magnetization Broyden mixing: rms(total) = 0.29942E-01 rms(broyden)= 0.29930E-01 rms(prec ) = 0.52913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6460 2.4816 2.4816 0.9485 1.1590 1.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3029.92006431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75658699 PAW double counting = 5954.46777895 -5893.06717581 entropy T*S EENTRO = 0.01439676 eigenvalues EBANDS = -572.93210808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34366507 eV energy without entropy = -91.35806184 energy(sigma->0) = -91.34846399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4463974E-02 (-0.1220480E-02) number of electron 49.9999962 magnetization augmentation part 2.0639547 magnetization Broyden mixing: rms(total) = 0.13745E-01 rms(broyden)= 0.13737E-01 rms(prec ) = 0.29420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6569 2.7938 1.9378 1.9378 0.9512 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3031.20931099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66870857 PAW double counting = 5875.65119586 -5814.20432581 entropy T*S EENTRO = 0.01435109 eigenvalues EBANDS = -571.60566819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34812905 eV energy without entropy = -91.36248014 energy(sigma->0) = -91.35291274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3138616E-02 (-0.2813585E-03) number of electron 49.9999962 magnetization augmentation part 2.0642309 magnetization Broyden mixing: rms(total) = 0.10448E-01 rms(broyden)= 0.10448E-01 rms(prec ) = 0.18778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7718 3.5791 2.5229 2.0395 1.1471 1.1471 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3034.21322380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76871522 PAW double counting = 5892.98472519 -5831.53514598 entropy T*S EENTRO = 0.01431458 eigenvalues EBANDS = -568.70757328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35126766 eV energy without entropy = -91.36558224 energy(sigma->0) = -91.35603919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3513218E-02 (-0.1280533E-03) number of electron 49.9999962 magnetization augmentation part 2.0622678 magnetization Broyden mixing: rms(total) = 0.44377E-02 rms(broyden)= 0.44353E-02 rms(prec ) = 0.89776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8320 4.1490 2.5051 2.1801 1.4444 0.9451 1.0888 1.1719 1.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3035.77484442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78154486 PAW double counting = 5891.70261560 -5830.25304230 entropy T*S EENTRO = 0.01435583 eigenvalues EBANDS = -567.16233087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35478088 eV energy without entropy = -91.36913671 energy(sigma->0) = -91.35956616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3541845E-02 (-0.7901224E-04) number of electron 49.9999962 magnetization augmentation part 2.0618004 magnetization Broyden mixing: rms(total) = 0.35996E-02 rms(broyden)= 0.35970E-02 rms(prec ) = 0.58030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8864 5.3675 2.6432 2.2898 1.4964 0.9194 1.0656 1.0656 1.0651 1.0651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.38367096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78570749 PAW double counting = 5897.47537702 -5836.02722043 entropy T*S EENTRO = 0.01440704 eigenvalues EBANDS = -566.55984330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35832272 eV energy without entropy = -91.37272977 energy(sigma->0) = -91.36312507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1036634E-02 (-0.1313330E-04) number of electron 49.9999962 magnetization augmentation part 2.0613670 magnetization Broyden mixing: rms(total) = 0.33304E-02 rms(broyden)= 0.33300E-02 rms(prec ) = 0.48403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9548 6.0326 2.7768 2.2263 1.9484 0.9507 0.9507 1.1330 1.1330 1.1985 1.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.56757162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79068668 PAW double counting = 5899.49090888 -5838.04416192 entropy T*S EENTRO = 0.01438876 eigenvalues EBANDS = -566.38053056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35935936 eV energy without entropy = -91.37374812 energy(sigma->0) = -91.36415561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1452468E-02 (-0.4043662E-04) number of electron 49.9999962 magnetization augmentation part 2.0623395 magnetization Broyden mixing: rms(total) = 0.21535E-02 rms(broyden)= 0.21505E-02 rms(prec ) = 0.30506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0040 6.8735 3.1705 2.5466 1.9692 1.1595 1.1595 1.2097 0.9583 0.9583 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.46100925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77894975 PAW double counting = 5894.04692897 -5832.59793997 entropy T*S EENTRO = 0.01435532 eigenvalues EBANDS = -566.47901707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36081183 eV energy without entropy = -91.37516715 energy(sigma->0) = -91.36559693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3984175E-03 (-0.7146190E-05) number of electron 49.9999962 magnetization augmentation part 2.0623425 magnetization Broyden mixing: rms(total) = 0.12365E-02 rms(broyden)= 0.12361E-02 rms(prec ) = 0.16617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9766 7.0134 3.3607 2.5731 2.1262 1.5676 1.0091 1.0091 1.1429 1.1429 0.9399 0.9399 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.46620707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77871446 PAW double counting = 5895.09317557 -5833.64460617 entropy T*S EENTRO = 0.01437249 eigenvalues EBANDS = -566.47357993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36121024 eV energy without entropy = -91.37558274 energy(sigma->0) = -91.36600107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2401162E-03 (-0.4410299E-05) number of electron 49.9999962 magnetization augmentation part 2.0623448 magnetization Broyden mixing: rms(total) = 0.10043E-02 rms(broyden)= 0.10038E-02 rms(prec ) = 0.12499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9962 7.2016 3.8531 2.5071 2.3619 1.7078 1.1734 1.1734 1.1160 1.1160 0.9336 0.9336 0.9368 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.42235149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77635732 PAW double counting = 5893.85854279 -5832.40959463 entropy T*S EENTRO = 0.01437586 eigenvalues EBANDS = -566.51570063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36145036 eV energy without entropy = -91.37582622 energy(sigma->0) = -91.36624231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1051778E-03 (-0.1200429E-05) number of electron 49.9999962 magnetization augmentation part 2.0621702 magnetization Broyden mixing: rms(total) = 0.60393E-03 rms(broyden)= 0.60377E-03 rms(prec ) = 0.79389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0451 7.6513 4.3846 2.7524 2.3780 1.8954 1.0192 1.0192 1.1835 1.1835 1.1193 1.1193 0.9782 0.9736 0.9736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.43456701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77733898 PAW double counting = 5894.75427520 -5833.30570713 entropy T*S EENTRO = 0.01438096 eigenvalues EBANDS = -566.50419695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36155554 eV energy without entropy = -91.37593650 energy(sigma->0) = -91.36634919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.4604529E-04 (-0.9145393E-06) number of electron 49.9999962 magnetization augmentation part 2.0620247 magnetization Broyden mixing: rms(total) = 0.24939E-03 rms(broyden)= 0.24905E-03 rms(prec ) = 0.33644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0071 7.6975 4.5262 2.7315 2.4057 2.0087 1.0200 1.0200 1.2286 1.2286 1.2609 1.2609 1.0842 0.9309 0.9309 0.7718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.44323910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77821801 PAW double counting = 5895.00220215 -5833.55379104 entropy T*S EENTRO = 0.01437582 eigenvalues EBANDS = -566.49628784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36160158 eV energy without entropy = -91.37597740 energy(sigma->0) = -91.36639352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1826350E-04 (-0.8812077E-06) number of electron 49.9999962 magnetization augmentation part 2.0620924 magnetization Broyden mixing: rms(total) = 0.41863E-03 rms(broyden)= 0.41833E-03 rms(prec ) = 0.53003E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0346 7.9141 4.8856 2.8022 2.8022 2.1688 1.7529 1.0304 1.0304 1.1631 1.1631 1.0647 1.0647 0.9538 0.9538 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.43247203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77767524 PAW double counting = 5894.61767608 -5833.16904254 entropy T*S EENTRO = 0.01437130 eigenvalues EBANDS = -566.50674830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36161985 eV energy without entropy = -91.37599115 energy(sigma->0) = -91.36641028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4944898E-05 (-0.1395489E-06) number of electron 49.9999962 magnetization augmentation part 2.0620924 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.70176922 -Hartree energ DENC = -3036.43392821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77774954 PAW double counting = 5894.65180307 -5833.20320794 entropy T*S EENTRO = 0.01437380 eigenvalues EBANDS = -566.50533546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36162479 eV energy without entropy = -91.37599859 energy(sigma->0) = -91.36641606 -------------------------------------------------------------------------------------------------------- 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 -79.7011 2 -79.6970 3 -79.7239 4 -79.7333 5 -93.1474 6 -93.1345 7 -93.1742 8 -93.1367 9 -39.6776 10 -39.6500 11 -39.7008 12 -39.6447 13 -39.7137 14 -39.7127 15 -40.3780 16 -39.6763 17 -39.6563 18 -40.3818 E-fermi : -5.7178 XC(G=0): -2.6019 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3149 2.00000 2 -23.7927 2.00000 3 -23.7849 2.00000 4 -23.2392 2.00000 5 -14.2975 2.00000 6 -13.1023 2.00000 7 -13.0142 2.00000 8 -11.0650 2.00000 9 -10.2766 2.00000 10 -9.6498 2.00000 11 -9.3771 2.00000 12 -9.1817 2.00000 13 -9.1150 2.00000 14 -9.0448 2.00000 15 -8.7959 2.00000 16 -8.5055 2.00000 17 -8.1291 2.00000 18 -7.6708 2.00000 19 -7.6220 2.00000 20 -7.1683 2.00000 21 -6.9737 2.00000 22 -6.8461 2.00000 23 -6.2149 2.00247 24 -6.1760 2.00559 25 -5.8804 1.98665 26 0.1790 0.00000 27 0.3893 0.00000 28 0.5230 0.00000 29 0.5752 0.00000 30 0.7431 0.00000 31 1.2968 0.00000 32 1.3972 0.00000 33 1.4988 0.00000 34 1.5709 0.00000 35 1.7746 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3154 2.00000 2 -23.7931 2.00000 3 -23.7854 2.00000 4 -23.2398 2.00000 5 -14.2977 2.00000 6 -13.1028 2.00000 7 -13.0144 2.00000 8 -11.0656 2.00000 9 -10.2749 2.00000 10 -9.6521 2.00000 11 -9.3768 2.00000 12 -9.1830 2.00000 13 -9.1156 2.00000 14 -9.0452 2.00000 15 -8.7961 2.00000 16 -8.5060 2.00000 17 -8.1298 2.00000 18 -7.6714 2.00000 19 -7.6230 2.00000 20 -7.1695 2.00000 21 -6.9744 2.00000 22 -6.8471 2.00000 23 -6.2115 2.00266 24 -6.1767 2.00552 25 -5.8876 2.00322 26 0.3064 0.00000 27 0.3395 0.00000 28 0.5643 0.00000 29 0.6812 0.00000 30 0.7259 0.00000 31 0.9587 0.00000 32 1.4054 0.00000 33 1.5362 0.00000 34 1.6735 0.00000 35 1.6952 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-863.53743 74.36505 63.90021 1188.64845 n-local 14.97778 14.25410 15.14582 -0.41261 0.39741 1.00706 augment 7.63216 6.97873 7.94405 0.00731 0.04659 0.80112 Kinetic 750.42901 730.76341 759.24116 -1.71242 3.52157 24.75102 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1070710 -2.8013142 -3.2297914 -0.2376877 0.0293172 -0.0229752 in kB -4.9780787 -4.4882022 -5.1746985 -0.3808179 0.0469713 -0.0368104 external PRESSURE = -4.8803264 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.352E+02 0.183E+03 0.580E+02 0.364E+02 -.199E+03 -.658E+02 -.104E+01 0.157E+02 0.771E+01 0.132E-03 0.590E-03 0.421E-03 -.126E+03 -.449E+02 0.164E+03 0.130E+03 0.468E+02 -.183E+03 -.390E+01 -.180E+01 0.185E+02 0.252E-03 0.282E-03 -.488E-03 0.812E+02 0.587E+02 -.189E+03 -.785E+02 -.648E+02 0.209E+03 -.277E+01 0.595E+01 -.192E+02 -.119E-03 -.718E-04 0.811E-03 0.885E+02 -.156E+03 0.149E+02 -.101E+03 0.165E+03 -.226E+02 0.120E+02 -.905E+01 0.785E+01 -.691E-04 0.249E-03 0.142E-04 0.114E+03 0.139E+03 -.182E+02 -.117E+03 -.142E+03 0.180E+02 0.242E+01 0.241E+01 0.239E+00 -.139E-02 0.515E-03 0.136E-02 -.166E+03 0.812E+02 0.405E+02 0.169E+03 -.822E+02 -.404E+02 -.345E+01 0.950E+00 -.611E-01 0.116E-02 0.132E-02 -.589E-03 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--------------------------------------------------- free energy TOTEN = -91.3616247906 eV energy without entropy= -91.3759985945 energy(sigma->0) = -91.36641606 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.213 4 1.235 2.976 0.005 4.215 5 0.672 0.954 0.305 1.931 6 0.672 0.957 0.307 1.935 7 0.673 0.955 0.305 1.933 8 0.672 0.956 0.306 1.935 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 159.265 User time (sec): 158.501 System time (sec): 0.764 Elapsed time (sec): 159.475 Maximum memory used (kb): 889176. Average memory used (kb): N/A Minor page faults: 120159 Major page faults: 0 Voluntary context switches: 2538