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 08:49:36 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 0.457 0.267 0.489- 6 1.63 5 1.64 2 0.533 0.493 0.366- 6 1.64 8 1.65 3 0.311 0.356 0.699- 5 1.64 7 1.65 4 0.256 0.610 0.608- 18 0.96 7 1.66 5 0.326 0.241 0.584- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.584 0.350 0.428- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.243 0.502 0.733- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.563 0.655 0.356- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.346 0.110 0.653- 5 1.49 10 0.205 0.239 0.498- 5 1.49 11 0.642 0.268 0.318- 6 1.48 12 0.682 0.376 0.537- 6 1.49 13 0.097 0.485 0.750- 7 1.48 14 0.311 0.553 0.855- 7 1.49 15 0.438 0.722 0.311- 8 1.49 16 0.674 0.682 0.261- 8 1.49 17 0.602 0.708 0.491- 8 1.50 18 0.340 0.655 0.594- 4 0.96 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) 0.457045740 0.266585430 0.488996030 0.533410110 0.492960150 0.365530550 0.311068860 0.356182450 0.699265810 0.256289500 0.609878680 0.607638260 0.326408340 0.240606330 0.583977580 0.583860310 0.349701010 0.427850730 0.242609590 0.502450540 0.733308930 0.563050490 0.654979610 0.356480210 0.345713340 0.110443040 0.652853750 0.205242990 0.238695300 0.497891740 0.641681700 0.268083660 0.318266660 0.682186360 0.376228360 0.536759740 0.096517300 0.485483290 0.750220830 0.310863610 0.553432640 0.855282640 0.437575950 0.721785830 0.311156270 0.673978930 0.682220200 0.260627320 0.602127320 0.708091020 0.490868890 0.340455930 0.654710630 0.594081930 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) 0.45704574 0.26658543 0.48899603 0.53341011 0.49296015 0.36553055 0.31106886 0.35618245 0.69926581 0.25628950 0.60987868 0.60763826 0.32640834 0.24060633 0.58397758 0.58386031 0.34970101 0.42785073 0.24260959 0.50245054 0.73330893 0.56305049 0.65497961 0.35648021 0.34571334 0.11044304 0.65285375 0.20524299 0.23869530 0.49789174 0.64168170 0.26808366 0.31826666 0.68218636 0.37622836 0.53675974 0.09651730 0.48548329 0.75022083 0.31086361 0.55343264 0.85528264 0.43757595 0.72178583 0.31115627 0.67397893 0.68222020 0.26062732 0.60212732 0.70809102 0.49086889 0.34045593 0.65471063 0.59408193 position of ions in cartesian coordinates (Angst): 4.57045740 2.66585430 4.88996030 5.33410110 4.92960150 3.65530550 3.11068860 3.56182450 6.99265810 2.56289500 6.09878680 6.07638260 3.26408340 2.40606330 5.83977580 5.83860310 3.49701010 4.27850730 2.42609590 5.02450540 7.33308930 5.63050490 6.54979610 3.56480210 3.45713340 1.10443040 6.52853750 2.05242990 2.38695300 4.97891740 6.41681700 2.68083660 3.18266660 6.82186360 3.76228360 5.36759740 0.96517300 4.85483290 7.50220830 3.10863610 5.53432640 8.55282640 4.37575950 7.21785830 3.11156270 6.73978930 6.82220200 2.60627320 6.02127320 7.08091020 4.90868890 3.40455930 6.54710630 5.94081930 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1340 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3661588E+03 (-0.1429925E+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 = 833.09406974 -Hartree energ DENC = -2627.32706765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82178326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00612179 eigenvalues EBANDS = -272.14865718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.15882437 eV energy without entropy = 366.16494616 energy(sigma->0) = 366.16086496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3654323E+03 (-0.3547264E+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 = 833.09406974 -Hartree energ DENC = -2627.32706765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82178326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00168686 eigenvalues EBANDS = -637.58878958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.72650062 eV energy without entropy = 0.72481375 energy(sigma->0) = 0.72593833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.9633571E+02 (-0.9600432E+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 = 833.09406974 -Hartree energ DENC = -2627.32706765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82178326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02148437 eigenvalues EBANDS = -733.94429874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60921103 eV energy without entropy = -95.63069540 energy(sigma->0) = -95.61637249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4654695E+01 (-0.4644754E+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 = 833.09406974 -Hartree energ DENC = -2627.32706765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82178326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02762918 eigenvalues EBANDS = -738.60513836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26390585 eV energy without entropy = -100.29153502 energy(sigma->0) = -100.27311557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9281069E-01 (-0.9278071E-01) number of electron 49.9999978 magnetization augmentation part 2.6723742 magnetization Broyden mixing: rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01 rms(prec ) = 0.27353E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2627.32706765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82178326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02730596 eigenvalues EBANDS = -738.69762583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35671654 eV energy without entropy = -100.38402250 energy(sigma->0) = -100.36581852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8678116E+01 (-0.3095988E+01) number of electron 49.9999982 magnetization augmentation part 2.1094137 magnetization Broyden mixing: rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01 rms(prec ) = 0.13056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2730.58316797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61360359 PAW double counting = 3105.39731953 -3043.81398629 entropy T*S EENTRO = 0.02405830 eigenvalues EBANDS = -632.04564857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67860048 eV energy without entropy = -91.70265877 energy(sigma->0) = -91.68661991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8240412E+00 (-0.1812845E+00) number of electron 49.9999982 magnetization augmentation part 2.0214621 magnetization Broyden mixing: rms(total) = 0.48484E+00 rms(broyden)= 0.48477E+00 rms(prec ) = 0.59081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 1.1421 1.3757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2756.87881516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71861222 PAW double counting = 4737.89982867 -4676.42663410 entropy T*S EENTRO = 0.02127316 eigenvalues EBANDS = -606.91804500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85455929 eV energy without entropy = -90.87583244 energy(sigma->0) = -90.86165034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3805654E+00 (-0.5546521E-01) number of electron 49.9999981 magnetization augmentation part 2.0447089 magnetization Broyden mixing: rms(total) = 0.16931E+00 rms(broyden)= 0.16929E+00 rms(prec ) = 0.22922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.1983 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2771.67665282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95458657 PAW double counting = 5447.77475302 -5386.30195276 entropy T*S EENTRO = 0.02025615 eigenvalues EBANDS = -592.97420492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47399384 eV energy without entropy = -90.49424999 energy(sigma->0) = -90.48074589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8425816E-01 (-0.1344942E-01) number of electron 49.9999981 magnetization augmentation part 2.0481539 magnetization Broyden mixing: rms(total) = 0.42658E-01 rms(broyden)= 0.42635E-01 rms(prec ) = 0.83763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 2.4126 1.1065 1.1065 1.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2787.58009358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99164092 PAW double counting = 5756.95842842 -5695.54106028 entropy T*S EENTRO = 0.01980399 eigenvalues EBANDS = -577.96767608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38973568 eV energy without entropy = -90.40953967 energy(sigma->0) = -90.39633701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4297627E-02 (-0.4893579E-02) number of electron 49.9999982 magnetization augmentation part 2.0373462 magnetization Broyden mixing: rms(total) = 0.32871E-01 rms(broyden)= 0.32857E-01 rms(prec ) = 0.54065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 2.2558 2.2558 0.9195 1.1237 1.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2796.40209662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37322292 PAW double counting = 5798.03102441 -5736.62882466 entropy T*S EENTRO = 0.01937480 eigenvalues EBANDS = -569.50735984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38543805 eV energy without entropy = -90.40481286 energy(sigma->0) = -90.39189632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3799791E-02 (-0.7845709E-03) number of electron 49.9999982 magnetization augmentation part 2.0405841 magnetization Broyden mixing: rms(total) = 0.11772E-01 rms(broyden)= 0.11770E-01 rms(prec ) = 0.30660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 2.6434 2.0509 1.0402 1.1131 1.2070 1.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2796.76955779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29240134 PAW double counting = 5740.37025280 -5678.93326368 entropy T*S EENTRO = 0.01910047 eigenvalues EBANDS = -569.09739192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38923784 eV energy without entropy = -90.40833832 energy(sigma->0) = -90.39560467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3192884E-02 (-0.6918090E-03) number of electron 49.9999982 magnetization augmentation part 2.0445697 magnetization Broyden mixing: rms(total) = 0.13978E-01 rms(broyden)= 0.13969E-01 rms(prec ) = 0.24049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 2.6339 2.6339 1.1456 1.1456 0.9795 1.0225 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2799.16954876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36513735 PAW double counting = 5740.60463483 -5679.15575877 entropy T*S EENTRO = 0.01872864 eigenvalues EBANDS = -566.78484495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39243073 eV energy without entropy = -90.41115937 energy(sigma->0) = -90.39867361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2391630E-02 (-0.2068647E-03) number of electron 49.9999982 magnetization augmentation part 2.0421385 magnetization Broyden mixing: rms(total) = 0.79689E-02 rms(broyden)= 0.79663E-02 rms(prec ) = 0.14947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6236 3.2430 2.5151 2.0045 0.9371 1.0860 1.0860 1.0584 1.0584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2800.19503466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36631381 PAW double counting = 5727.11381490 -5665.66409036 entropy T*S EENTRO = 0.01871838 eigenvalues EBANDS = -565.76376536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39482236 eV energy without entropy = -90.41354073 energy(sigma->0) = -90.40106182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3131152E-02 (-0.1383819E-03) number of electron 49.9999982 magnetization augmentation part 2.0407864 magnetization Broyden mixing: rms(total) = 0.72671E-02 rms(broyden)= 0.72646E-02 rms(prec ) = 0.10502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6926 4.2445 2.4268 2.4268 1.1609 1.1609 1.0783 0.8947 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2801.67355019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40713233 PAW double counting = 5737.82868746 -5676.37885386 entropy T*S EENTRO = 0.01856784 eigenvalues EBANDS = -564.32915802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39795351 eV energy without entropy = -90.41652135 energy(sigma->0) = -90.40414279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1700375E-02 (-0.2822736E-04) number of electron 49.9999982 magnetization augmentation part 2.0400502 magnetization Broyden mixing: rms(total) = 0.58287E-02 rms(broyden)= 0.58281E-02 rms(prec ) = 0.81450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7634 5.0661 2.6217 2.4106 1.4182 1.0541 1.0541 1.0949 1.0949 0.9095 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.16475518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41867005 PAW double counting = 5739.48908175 -5678.04111577 entropy T*S EENTRO = 0.01847977 eigenvalues EBANDS = -563.84923543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39965388 eV energy without entropy = -90.41813366 energy(sigma->0) = -90.40581381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1405501E-02 (-0.1059607E-03) number of electron 49.9999982 magnetization augmentation part 2.0423540 magnetization Broyden mixing: rms(total) = 0.35652E-02 rms(broyden)= 0.35588E-02 rms(prec ) = 0.49629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 5.9977 2.8235 2.5217 1.8040 1.0245 1.0245 1.1254 1.1254 0.9426 0.9426 0.8900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.04707125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40046370 PAW double counting = 5732.39551815 -5670.94305838 entropy T*S EENTRO = 0.01845153 eigenvalues EBANDS = -563.95458406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40105938 eV energy without entropy = -90.41951091 energy(sigma->0) = -90.40720989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6351895E-03 (-0.1190407E-04) number of electron 49.9999982 magnetization augmentation part 2.0422716 magnetization Broyden mixing: rms(total) = 0.31620E-02 rms(broyden)= 0.31619E-02 rms(prec ) = 0.39565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8342 6.2614 2.9683 2.3643 2.1587 1.0503 1.0503 1.1704 1.1704 0.9656 0.9656 0.9613 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.09283203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39947189 PAW double counting = 5733.82757053 -5672.37603725 entropy T*S EENTRO = 0.01847652 eigenvalues EBANDS = -563.90756518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40169457 eV energy without entropy = -90.42017109 energy(sigma->0) = -90.40785341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3430180E-03 (-0.1017542E-04) number of electron 49.9999982 magnetization augmentation part 2.0420847 magnetization Broyden mixing: rms(total) = 0.12636E-02 rms(broyden)= 0.12623E-02 rms(prec ) = 0.16724E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9641 7.0684 3.7062 2.5990 2.2229 1.7572 1.0694 1.0694 1.1515 1.1515 0.9697 0.9697 0.8992 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.05093763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39595727 PAW double counting = 5735.31902419 -5673.86708290 entropy T*S EENTRO = 0.01846720 eigenvalues EBANDS = -563.94668665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40203759 eV energy without entropy = -90.42050479 energy(sigma->0) = -90.40819333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1669838E-03 (-0.5627588E-05) number of electron 49.9999982 magnetization augmentation part 2.0414917 magnetization Broyden mixing: rms(total) = 0.87578E-03 rms(broyden)= 0.87466E-03 rms(prec ) = 0.10939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9170 7.2029 3.9048 2.6115 2.2895 1.7063 1.0664 1.0664 1.0926 1.0926 1.0796 1.0796 0.9705 0.8608 0.8147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.11009021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40014641 PAW double counting = 5738.42271748 -5676.97182730 entropy T*S EENTRO = 0.01846219 eigenvalues EBANDS = -563.89083408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40220458 eV energy without entropy = -90.42066677 energy(sigma->0) = -90.40835864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2858081E-04 (-0.3809367E-06) number of electron 49.9999982 magnetization augmentation part 2.0415254 magnetization Broyden mixing: rms(total) = 0.69887E-03 rms(broyden)= 0.69882E-03 rms(prec ) = 0.86270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9653 7.4967 4.0895 2.5619 2.5619 1.7444 1.7444 1.0876 1.0876 1.1650 1.1650 1.0485 1.0485 0.9887 0.8451 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.09094487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39901507 PAW double counting = 5737.56128831 -5676.11022689 entropy T*S EENTRO = 0.01847487 eigenvalues EBANDS = -563.90906057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40223316 eV energy without entropy = -90.42070803 energy(sigma->0) = -90.40839145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4299208E-04 (-0.1159912E-05) number of electron 49.9999982 magnetization augmentation part 2.0416494 magnetization Broyden mixing: rms(total) = 0.30436E-03 rms(broyden)= 0.30406E-03 rms(prec ) = 0.38741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9523 7.6409 4.3111 2.8803 2.8803 2.0208 1.6294 1.0789 1.0789 1.0644 1.0644 1.0983 1.0983 0.9331 0.8548 0.8016 0.8016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.06887332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39812308 PAW double counting = 5735.90391528 -5674.45261815 entropy T*S EENTRO = 0.01848122 eigenvalues EBANDS = -563.93052519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40227615 eV energy without entropy = -90.42075737 energy(sigma->0) = -90.40843656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4896049E-05 (-0.4222516E-06) number of electron 49.9999982 magnetization augmentation part 2.0416494 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.09406974 -Hartree energ DENC = -2802.06971921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39824036 PAW double counting = 5735.95743387 -5674.50609972 entropy T*S EENTRO = 0.01847178 eigenvalues EBANDS = -563.92982904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40228104 eV energy without entropy = -90.42075282 energy(sigma->0) = -90.40843830 -------------------------------------------------------------------------------------------------------- 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 -79.7156 2 -79.7183 3 -79.6266 4 -79.6366 5 -93.0714 6 -93.1327 7 -92.9762 8 -92.8707 9 -39.6162 10 -39.6075 11 -39.6657 12 -39.6644 13 -39.6227 14 -39.6510 15 -39.8217 16 -39.8175 17 -39.8711 18 -44.0620 E-fermi : -5.8075 XC(G=0): -2.6763 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2219 2.00000 2 -24.0304 2.00000 3 -23.6845 2.00000 4 -23.3563 2.00000 5 -14.1288 2.00000 6 -13.3606 2.00000 7 -12.6464 2.00000 8 -11.6369 2.00000 9 -10.5701 2.00000 10 -9.7187 2.00000 11 -9.4752 2.00000 12 -9.2772 2.00000 13 -9.0243 2.00000 14 -8.6581 2.00000 15 -8.4432 2.00000 16 -8.2090 2.00000 17 -7.9661 2.00000 18 -7.6826 2.00000 19 -7.1646 2.00000 20 -6.8372 2.00000 21 -6.7498 2.00000 22 -6.5530 2.00000 23 -6.4140 2.00016 24 -6.1784 2.02485 25 -5.9643 1.97166 26 -0.1308 0.00000 27 0.0888 0.00000 28 0.5245 0.00000 29 0.6002 0.00000 30 0.7095 0.00000 31 1.1087 0.00000 32 1.3952 0.00000 33 1.4769 0.00000 34 1.5522 0.00000 35 1.7133 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2224 2.00000 2 -24.0309 2.00000 3 -23.6851 2.00000 4 -23.3568 2.00000 5 -14.1290 2.00000 6 -13.3610 2.00000 7 -12.6469 2.00000 8 -11.6372 2.00000 9 -10.5698 2.00000 10 -9.7185 2.00000 11 -9.4778 2.00000 12 -9.2774 2.00000 13 -9.0239 2.00000 14 -8.6586 2.00000 15 -8.4435 2.00000 16 -8.2084 2.00000 17 -7.9670 2.00000 18 -7.6836 2.00000 19 -7.1671 2.00000 20 -6.8386 2.00000 21 -6.7503 2.00000 22 -6.5538 2.00000 23 -6.4169 2.00014 24 -6.1719 2.02719 25 -5.9705 1.98747 26 -0.0964 0.00000 27 0.1694 0.00000 28 0.5519 0.00000 29 0.6274 0.00000 30 0.7574 0.00000 31 0.8781 0.00000 32 1.2572 0.00000 33 1.4313 0.00000 34 1.6068 0.00000 35 1.7029 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.345E+02 0.152E+03 0.550E+02 0.352E+02 -.164E+03 -.618E+02 -.574E+00 0.117E+02 0.675E+01 0.522E-05 -.372E-03 0.718E-03 -.136E+02 -.431E+02 0.123E+03 -.222E+01 0.391E+02 -.134E+03 0.159E+02 0.402E+01 0.108E+02 0.721E-03 0.245E-03 0.210E-03 0.167E+02 0.715E+02 -.161E+03 -.663E+01 -.767E+02 0.177E+03 -.100E+02 0.539E+01 -.162E+02 0.979E-04 -.699E-03 0.407E-03 0.110E+03 -.150E+03 0.495E+02 -.143E+03 0.152E+03 -.680E+02 0.335E+02 -.216E+01 0.186E+02 -.470E-03 0.942E-03 -.110E-03 0.912E+02 0.146E+03 0.215E+00 -.940E+02 -.149E+03 -.397E+00 0.273E+01 0.259E+01 0.180E+00 -.101E-02 -.227E-03 0.132E-02 -.155E+03 0.643E+02 0.298E+02 0.158E+03 -.652E+02 -.297E+02 -.388E+01 0.880E+00 -.417E-01 0.139E-02 -.372E-03 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2.40606 5.83978 -0.027589 -0.094474 -0.000945 5.83860 3.49701 4.27851 -0.031127 -0.024388 0.023951 2.42610 5.02451 7.33309 0.029715 0.034507 -0.173162 5.63050 6.54980 3.56480 -0.034408 -0.034365 -0.057443 3.45713 1.10443 6.52854 0.017953 -0.014300 0.023056 2.05243 2.38695 4.97892 -0.041478 0.011008 -0.052025 6.41682 2.68084 3.18267 0.021837 -0.018651 -0.010668 6.82186 3.76228 5.36760 0.019511 -0.004870 0.004239 0.96517 4.85483 7.50221 -0.072627 -0.015243 0.047021 3.10864 5.53433 8.55283 0.005312 -0.010681 0.017703 4.37576 7.21786 3.11156 0.044288 0.000127 0.012434 6.73979 6.82220 2.60627 -0.011856 0.017088 -0.014015 6.02127 7.08091 4.90869 -0.038042 -0.006235 0.029975 3.40456 6.54711 5.94082 0.320932 0.182636 -0.037546 ----------------------------------------------------------------------------------- total drift: 0.012313 0.007724 0.004321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4022810448 eV energy without entropy= -90.4207528207 energy(sigma->0) = -90.40843830 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.986 0.004 4.222 2 1.235 2.972 0.005 4.212 3 1.237 2.971 0.005 4.213 4 1.246 2.946 0.011 4.202 5 0.671 0.961 0.312 1.943 6 0.670 0.960 0.311 1.941 7 0.676 0.960 0.296 1.931 8 0.687 0.979 0.203 1.869 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 9.18 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 156.989 User time (sec): 156.230 System time (sec): 0.760 Elapsed time (sec): 157.113 Maximum memory used (kb): 893216. Average memory used (kb): N/A Minor page faults: 154836 Major page faults: 0 Voluntary context switches: 2424