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 03:43:02 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 0.475 0.230 0.484- 5 1.66 6 1.66 2 0.534 0.494 0.474- 6 1.65 8 1.66 3 0.304 0.364 0.654- 7 1.63 5 1.64 4 0.243 0.585 0.514- 18 0.97 7 1.67 5 0.330 0.228 0.567- 9 1.49 10 1.50 3 1.64 1 1.66 6 0.595 0.341 0.458- 12 1.51 11 1.51 2 1.65 1 1.66 7 0.261 0.521 0.667- 13 1.49 14 1.49 3 1.63 4 1.67 8 0.546 0.654 0.436- 17 1.49 16 1.49 15 1.52 2 1.66 9 0.336 0.114 0.663- 5 1.49 10 0.225 0.205 0.463- 5 1.50 11 0.650 0.314 0.320- 6 1.51 12 0.701 0.317 0.563- 6 1.51 13 0.131 0.530 0.740- 7 1.49 14 0.369 0.588 0.745- 7 1.49 15 0.446 0.745 0.506- 8 1.52 16 0.516 0.661 0.290- 8 1.49 17 0.678 0.706 0.481- 8 1.49 18 0.269 0.678 0.506- 4 0.97 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) 0.474640390 0.229549890 0.483948540 0.534482360 0.493565120 0.474046150 0.303590000 0.364218330 0.654050210 0.242617860 0.584989270 0.513974300 0.330412470 0.227871240 0.566658610 0.595337360 0.341164270 0.458124360 0.260628930 0.521116720 0.666936040 0.545929250 0.654218670 0.435937030 0.335832530 0.113881060 0.662966970 0.224724380 0.204916860 0.463335510 0.650123600 0.314308470 0.319514680 0.701479940 0.316654480 0.562601910 0.130778140 0.529638890 0.740181270 0.369086780 0.587722430 0.745199660 0.446458620 0.744581040 0.506436920 0.516326800 0.660636690 0.289604900 0.678254110 0.705705030 0.481239020 0.269382490 0.677779470 0.506302030 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) 0.47464039 0.22954989 0.48394854 0.53448236 0.49356512 0.47404615 0.30359000 0.36421833 0.65405021 0.24261786 0.58498927 0.51397430 0.33041247 0.22787124 0.56665861 0.59533736 0.34116427 0.45812436 0.26062893 0.52111672 0.66693604 0.54592925 0.65421867 0.43593703 0.33583253 0.11388106 0.66296697 0.22472438 0.20491686 0.46333551 0.65012360 0.31430847 0.31951468 0.70147994 0.31665448 0.56260191 0.13077814 0.52963889 0.74018127 0.36908678 0.58772243 0.74519966 0.44645862 0.74458104 0.50643692 0.51632680 0.66063669 0.28960490 0.67825411 0.70570503 0.48123902 0.26938249 0.67777947 0.50630203 position of ions in cartesian coordinates (Angst): 4.74640390 2.29549890 4.83948540 5.34482360 4.93565120 4.74046150 3.03590000 3.64218330 6.54050210 2.42617860 5.84989270 5.13974300 3.30412470 2.27871240 5.66658610 5.95337360 3.41164270 4.58124360 2.60628930 5.21116720 6.66936040 5.45929250 6.54218670 4.35937030 3.35832530 1.13881060 6.62966970 2.24724380 2.04916860 4.63335510 6.50123600 3.14308470 3.19514680 7.01479940 3.16654480 5.62601910 1.30778140 5.29638890 7.40181270 3.69086780 5.87722430 7.45199660 4.46458620 7.44581040 5.06436920 5.16326800 6.60636690 2.89604900 6.78254110 7.05705030 4.81239020 2.69382490 6.77779470 5.06302030 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4061 (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 : 640 total energy-change (2. order) : 0.3631661E+03 (-0.1434017E+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 = 1017.33826618 -Hartree energ DENC = -2814.53777163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95040025 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00484926 eigenvalues EBANDS = -272.30473485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.16612867 eV energy without entropy = 363.17097794 energy(sigma->0) = 363.16774509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3626187E+03 (-0.3504145E+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 = 1017.33826618 -Hartree energ DENC = -2814.53777163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95040025 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01040329 eigenvalues EBANDS = -634.93873349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.54738258 eV energy without entropy = 0.53697929 energy(sigma->0) = 0.54391482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9596681E+02 (-0.9564207E+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 = 1017.33826618 -Hartree energ DENC = -2814.53777163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95040025 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01378129 eigenvalues EBANDS = -730.90892575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41943168 eV energy without entropy = -95.43321297 energy(sigma->0) = -95.42402544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4240707E+01 (-0.4231032E+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 = 1017.33826618 -Hartree energ DENC = -2814.53777163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95040025 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01739035 eigenvalues EBANDS = -735.15324189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.66013875 eV energy without entropy = -99.67752910 energy(sigma->0) = -99.66593553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8391143E-01 (-0.8387500E-01) number of electron 49.9999802 magnetization augmentation part 2.6600829 magnetization Broyden mixing: rms(total) = 0.21869E+01 rms(broyden)= 0.21858E+01 rms(prec ) = 0.26947E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2814.53777163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95040025 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01713357 eigenvalues EBANDS = -735.23689653 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.74405017 eV energy without entropy = -99.76118374 energy(sigma->0) = -99.74976136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8384670E+01 (-0.3047124E+01) number of electron 49.9999835 magnetization augmentation part 2.0976531 magnetization Broyden mixing: rms(total) = 0.11492E+01 rms(broyden)= 0.11488E+01 rms(prec ) = 0.12812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 1.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2915.67927777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57853156 PAW double counting = 3059.81640740 -2998.17990495 entropy T*S EENTRO = 0.02485103 eigenvalues EBANDS = -630.89340442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35937979 eV energy without entropy = -91.38423082 energy(sigma->0) = -91.36766347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7695776E+00 (-0.1770196E+00) number of electron 49.9999838 magnetization augmentation part 2.0116948 magnetization Broyden mixing: rms(total) = 0.47894E+00 rms(broyden)= 0.47888E+00 rms(prec ) = 0.58576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 1.1422 1.3677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2940.98587764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.57882181 PAW double counting = 4611.73300499 -4550.18445274 entropy T*S EENTRO = 0.02483289 eigenvalues EBANDS = -606.72954883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58980215 eV energy without entropy = -90.61463504 energy(sigma->0) = -90.59807978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3708975E+00 (-0.5360762E-01) number of electron 49.9999836 magnetization augmentation part 2.0358142 magnetization Broyden mixing: rms(total) = 0.16796E+00 rms(broyden)= 0.16794E+00 rms(prec ) = 0.23129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 2.1898 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2955.84155368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.77049889 PAW double counting = 5283.30868293 -5221.75522279 entropy T*S EENTRO = 0.02384548 eigenvalues EBANDS = -592.69857283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21890464 eV energy without entropy = -90.24275011 energy(sigma->0) = -90.22685313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9051841E-01 (-0.1291056E-01) number of electron 49.9999836 magnetization augmentation part 2.0381900 magnetization Broyden mixing: rms(total) = 0.42451E-01 rms(broyden)= 0.42430E-01 rms(prec ) = 0.87582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 2.4150 1.1001 1.1001 1.4807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2972.25470282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79103199 PAW double counting = 5570.51304263 -5509.01736993 entropy T*S EENTRO = 0.02425034 eigenvalues EBANDS = -577.15805581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12838623 eV energy without entropy = -90.15263657 energy(sigma->0) = -90.13646968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8504413E-02 (-0.4604914E-02) number of electron 49.9999837 magnetization augmentation part 2.0278225 magnetization Broyden mixing: rms(total) = 0.31584E-01 rms(broyden)= 0.31572E-01 rms(prec ) = 0.55295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6016 2.3992 2.3992 0.9393 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2981.42244152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16555353 PAW double counting = 5606.69040874 -5545.20976741 entropy T*S EENTRO = 0.02456575 eigenvalues EBANDS = -568.34161828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11988181 eV energy without entropy = -90.14444757 energy(sigma->0) = -90.12807040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4266386E-02 (-0.8331161E-03) number of electron 49.9999837 magnetization augmentation part 2.0320980 magnetization Broyden mixing: rms(total) = 0.12662E-01 rms(broyden)= 0.12658E-01 rms(prec ) = 0.30622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 2.6346 2.0822 0.9618 1.3828 1.1787 1.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2982.83634537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09626770 PAW double counting = 5536.63781733 -5475.11630460 entropy T*S EENTRO = 0.02456534 eigenvalues EBANDS = -566.90356598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12414820 eV energy without entropy = -90.14871354 energy(sigma->0) = -90.13233665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2578050E-02 (-0.4468652E-03) number of electron 49.9999837 magnetization augmentation part 2.0341694 magnetization Broyden mixing: rms(total) = 0.12229E-01 rms(broyden)= 0.12225E-01 rms(prec ) = 0.22548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 2.7857 2.5125 0.9707 1.1211 1.1211 1.1013 1.1013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2985.35581155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17650245 PAW double counting = 5543.55991458 -5482.03113364 entropy T*S EENTRO = 0.02449649 eigenvalues EBANDS = -564.47411196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12672625 eV energy without entropy = -90.15122274 energy(sigma->0) = -90.13489175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.2332129E-02 (-0.1257654E-03) number of electron 49.9999837 magnetization augmentation part 2.0321708 magnetization Broyden mixing: rms(total) = 0.66670E-02 rms(broyden)= 0.66653E-02 rms(prec ) = 0.14170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7014 3.5303 2.4201 2.4201 0.9549 1.1041 1.1041 1.0388 1.0388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2986.50725794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18533546 PAW double counting = 5535.12998569 -5473.59983582 entropy T*S EENTRO = 0.02446521 eigenvalues EBANDS = -563.33516835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12905838 eV energy without entropy = -90.15352358 energy(sigma->0) = -90.13721345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3572597E-02 (-0.1099562E-03) number of electron 49.9999837 magnetization augmentation part 2.0310394 magnetization Broyden mixing: rms(total) = 0.45870E-02 rms(broyden)= 0.45847E-02 rms(prec ) = 0.79593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7434 4.5880 2.5150 2.3763 1.1210 1.1210 1.1582 0.9062 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.02455101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21869010 PAW double counting = 5543.79890390 -5482.26728734 entropy T*S EENTRO = 0.02448552 eigenvalues EBANDS = -561.85628952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13263098 eV energy without entropy = -90.15711650 energy(sigma->0) = -90.14079282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2041997E-02 (-0.1798128E-04) number of electron 49.9999837 magnetization augmentation part 2.0308692 magnetization Broyden mixing: rms(total) = 0.33751E-02 rms(broyden)= 0.33748E-02 rms(prec ) = 0.55003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8630 5.6929 2.6754 2.3586 1.7337 1.0745 1.0745 1.0895 1.0895 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.28888606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21655895 PAW double counting = 5542.16399271 -5480.63326711 entropy T*S EENTRO = 0.02445291 eigenvalues EBANDS = -561.59094174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13467297 eV energy without entropy = -90.15912588 energy(sigma->0) = -90.14282394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1885892E-02 (-0.4409894E-04) number of electron 49.9999837 magnetization augmentation part 2.0319488 magnetization Broyden mixing: rms(total) = 0.25560E-02 rms(broyden)= 0.25532E-02 rms(prec ) = 0.36853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 6.1492 2.9016 2.4016 1.9510 0.9982 0.9982 1.1254 1.1254 0.9798 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.32588903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20647608 PAW double counting = 5539.08042666 -5477.54830352 entropy T*S EENTRO = 0.02442935 eigenvalues EBANDS = -561.54711577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13655887 eV energy without entropy = -90.16098822 energy(sigma->0) = -90.14470198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.6143783E-03 (-0.7777650E-05) number of electron 49.9999837 magnetization augmentation part 2.0321984 magnetization Broyden mixing: rms(total) = 0.21640E-02 rms(broyden)= 0.21637E-02 rms(prec ) = 0.28304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8689 6.5619 3.1654 2.4497 2.1006 1.0612 1.0612 1.2429 1.1405 1.1405 0.8742 0.8141 0.8141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.30296671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20289522 PAW double counting = 5539.59121522 -5478.05882469 entropy T*S EENTRO = 0.02446091 eigenvalues EBANDS = -561.56737056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13717324 eV energy without entropy = -90.16163416 energy(sigma->0) = -90.14532688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2869488E-03 (-0.9195652E-05) number of electron 49.9999837 magnetization augmentation part 2.0319724 magnetization Broyden mixing: rms(total) = 0.14725E-02 rms(broyden)= 0.14714E-02 rms(prec ) = 0.19390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8861 6.8809 3.5999 2.5364 2.1473 1.5583 1.0935 1.0935 0.9230 0.9230 1.0170 1.0170 0.8648 0.8648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.30676886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20305186 PAW double counting = 5541.18883129 -5479.65663354 entropy T*S EENTRO = 0.02445862 eigenvalues EBANDS = -561.56381693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13746019 eV energy without entropy = -90.16191881 energy(sigma->0) = -90.14561306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1319817E-03 (-0.2290103E-05) number of electron 49.9999837 magnetization augmentation part 2.0317486 magnetization Broyden mixing: rms(total) = 0.57277E-03 rms(broyden)= 0.57218E-03 rms(prec ) = 0.79760E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9104 7.3637 3.9453 2.5838 2.3339 1.6848 0.9635 0.9635 1.0179 1.0179 1.0756 1.0756 0.9205 0.8995 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.33227172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20476062 PAW double counting = 5542.00664874 -5480.47499345 entropy T*S EENTRO = 0.02444567 eigenvalues EBANDS = -561.53959941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13759217 eV energy without entropy = -90.16203785 energy(sigma->0) = -90.14574073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.8356775E-04 (-0.1465873E-05) number of electron 49.9999837 magnetization augmentation part 2.0316654 magnetization Broyden mixing: rms(total) = 0.22917E-03 rms(broyden)= 0.22869E-03 rms(prec ) = 0.36390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9448 7.6762 4.3026 2.6970 2.4421 1.6942 1.4632 0.9266 0.9266 1.0643 1.0643 1.0893 1.0893 0.9398 0.9398 0.8571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.32306915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20450423 PAW double counting = 5541.97741573 -5480.44569297 entropy T*S EENTRO = 0.02444426 eigenvalues EBANDS = -561.54869521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13767574 eV energy without entropy = -90.16212001 energy(sigma->0) = -90.14582383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.5165688E-04 (-0.1016813E-05) number of electron 49.9999837 magnetization augmentation part 2.0316698 magnetization Broyden mixing: rms(total) = 0.39648E-03 rms(broyden)= 0.39632E-03 rms(prec ) = 0.51355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9408 7.8010 4.5678 2.6566 2.6566 1.9497 1.6704 0.9631 0.9631 1.0366 1.0366 1.0713 1.0713 0.9109 0.9109 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.30989493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20408473 PAW double counting = 5541.73529241 -5480.20348288 entropy T*S EENTRO = 0.02444261 eigenvalues EBANDS = -561.56158672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13772740 eV energy without entropy = -90.16217001 energy(sigma->0) = -90.14587494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9771733E-05 (-0.1611037E-06) number of electron 49.9999837 magnetization augmentation part 2.0316698 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1017.33826618 -Hartree energ DENC = -2988.31097591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20420854 PAW double counting = 5541.72279564 -5480.19101110 entropy T*S EENTRO = 0.02444471 eigenvalues EBANDS = -561.56061643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13773717 eV energy without entropy = -90.16218189 energy(sigma->0) = -90.14588541 -------------------------------------------------------------------------------------------------------- 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 -79.5555 2 -79.7757 3 -79.6877 4 -79.5139 5 -93.1240 6 -93.2278 7 -92.9447 8 -93.0104 9 -39.5974 10 -39.6141 11 -39.6165 12 -39.5496 13 -39.4062 14 -39.5152 15 -39.9767 16 -39.8361 17 -39.8866 18 -43.8925 E-fermi : -5.6481 XC(G=0): -2.6287 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2003 2.00000 2 -23.9245 2.00000 3 -23.6648 2.00000 4 -23.2831 2.00000 5 -13.9570 2.00000 6 -13.4424 2.00000 7 -12.4506 2.00000 8 -11.4022 2.00000 9 -10.6149 2.00000 10 -9.7852 2.00000 11 -9.6116 2.00000 12 -9.2099 2.00000 13 -8.8823 2.00000 14 -8.7070 2.00000 15 -8.4886 2.00000 16 -8.0651 2.00000 17 -7.8367 2.00000 18 -7.6333 2.00000 19 -7.1971 2.00000 20 -7.0127 2.00000 21 -6.8089 2.00000 22 -6.5541 2.00000 23 -6.3022 2.00004 24 -5.9374 2.05994 25 -5.7939 1.93923 26 -0.0582 0.00000 27 -0.0045 0.00000 28 0.4220 0.00000 29 0.5530 0.00000 30 0.9406 0.00000 31 1.2076 0.00000 32 1.3611 0.00000 33 1.4687 0.00000 34 1.5656 0.00000 35 1.6959 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2008 2.00000 2 -23.9251 2.00000 3 -23.6652 2.00000 4 -23.2836 2.00000 5 -13.9573 2.00000 6 -13.4427 2.00000 7 -12.4512 2.00000 8 -11.4025 2.00000 9 -10.6145 2.00000 10 -9.7855 2.00000 11 -9.6111 2.00000 12 -9.2124 2.00000 13 -8.8826 2.00000 14 -8.7082 2.00000 15 -8.4884 2.00000 16 -8.0643 2.00000 17 -7.8376 2.00000 18 -7.6335 2.00000 19 -7.1978 2.00000 20 -7.0139 2.00000 21 -6.8092 2.00000 22 -6.5583 2.00000 23 -6.3021 2.00004 24 -5.9354 2.06074 25 -5.7992 1.95547 26 -0.0313 0.00000 27 0.2158 0.00000 28 0.3975 0.00000 29 0.6112 0.00000 30 0.8437 0.00000 31 1.0185 0.00000 32 1.2411 0.00000 33 1.3482 0.00000 34 1.5094 0.00000 35 1.5864 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-204.21362 0.08937 -0.06036 -0.32545 Local -2014.09024 -3300.23610 -416.56435 116.31839 166.48906 831.09668 n-local 15.44419 16.25243 16.51633 -0.52696 0.38114 0.99760 augment 8.12931 5.46838 8.03221 -0.20676 0.09529 0.28997 Kinetic 763.14510 704.45889 763.55221 -1.91445 1.52830 8.84940 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.4584727 -4.3394784 -4.9221843 0.9554472 -1.0617534 -0.3623036 in kB -5.5410865 -6.9526140 -7.8862121 1.5307958 -1.7011173 -0.5804746 external PRESSURE = -6.7933042 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1377371708 eV energy without entropy= -90.1621818852 energy(sigma->0) = -90.14588541 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.241 2.949 0.005 4.195 2 1.233 2.970 0.005 4.208 3 1.233 2.983 0.005 4.220 4 1.247 2.942 0.011 4.200 5 0.670 0.945 0.298 1.913 6 0.667 0.933 0.291 1.891 7 0.673 0.959 0.299 1.931 8 0.685 0.963 0.200 1.848 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.149 0.001 0.000 0.149 12 0.150 0.001 0.000 0.150 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.150 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.66 1.11 25.93 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.753 User time (sec): 158.937 System time (sec): 0.816 Elapsed time (sec): 159.891 Maximum memory used (kb): 893236. Average memory used (kb): N/A Minor page faults: 158313 Major page faults: 0 Voluntary context switches: 2174