vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:19:44 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 0.467 0.243 0.473- 6 1.64 5 1.64 2 0.553 0.476 0.365- 6 1.64 8 1.65 3 0.331 0.380 0.660- 5 1.64 7 1.65 4 0.268 0.644 0.621- 18 0.97 7 1.65 5 0.328 0.250 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.531 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.671 0.255 0.326- 6 1.48 12 0.683 0.357 0.550- 6 1.49 13 0.118 0.490 0.748- 7 1.49 14 0.338 0.546 0.849- 7 1.49 15 0.390 0.672 0.342- 8 1.49 16 0.622 0.704 0.273- 8 1.49 17 0.564 0.689 0.509- 8 1.50 18 0.351 0.696 0.618- 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) 0.467238370 0.242924550 0.473397780 0.552575470 0.475636540 0.365245980 0.331488790 0.379907000 0.660150970 0.268187980 0.644043020 0.621491270 0.328024380 0.249525200 0.560428720 0.598272700 0.332118540 0.430215930 0.262479630 0.515088190 0.724394680 0.531448010 0.638665450 0.372023990 0.320246290 0.126015190 0.642917490 0.213380430 0.259359930 0.465723130 0.670870990 0.255447170 0.325899920 0.683462770 0.356784590 0.550296600 0.117736760 0.489933650 0.747896920 0.338157390 0.545636850 0.849118180 0.389756380 0.672159350 0.341629770 0.621740420 0.704191370 0.273004980 0.564331740 0.689397960 0.509485520 0.350687630 0.695683370 0.617736170 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) 0.46723837 0.24292455 0.47339778 0.55257547 0.47563654 0.36524598 0.33148879 0.37990700 0.66015097 0.26818798 0.64404302 0.62149127 0.32802438 0.24952520 0.56042872 0.59827270 0.33211854 0.43021593 0.26247963 0.51508819 0.72439468 0.53144801 0.63866545 0.37202399 0.32024629 0.12601519 0.64291749 0.21338043 0.25935993 0.46572313 0.67087099 0.25544717 0.32589992 0.68346277 0.35678459 0.55029660 0.11773676 0.48993365 0.74789692 0.33815739 0.54563685 0.84911818 0.38975638 0.67215935 0.34162977 0.62174042 0.70419137 0.27300498 0.56433174 0.68939796 0.50948552 0.35068763 0.69568337 0.61773617 position of ions in cartesian coordinates (Angst): 4.67238370 2.42924550 4.73397780 5.52575470 4.75636540 3.65245980 3.31488790 3.79907000 6.60150970 2.68187980 6.44043020 6.21491270 3.28024380 2.49525200 5.60428720 5.98272700 3.32118540 4.30215930 2.62479630 5.15088190 7.24394680 5.31448010 6.38665450 3.72023990 3.20246290 1.26015190 6.42917490 2.13380430 2.59359930 4.65723130 6.70870990 2.55447170 3.25899920 6.83462770 3.56784590 5.50296600 1.17736760 4.89933650 7.47896920 3.38157390 5.45636850 8.49118180 3.89756380 6.72159350 3.41629770 6.21740420 7.04191370 2.73004980 5.64331740 6.89397960 5.09485520 3.50687630 6.95683370 6.17736170 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1334 Maximum index for augmentation-charges 4065 (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) : 0.3662332E+03 (-0.1429593E+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 = 867.80703300 -Hartree energ DENC = -2662.69592058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85508384 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00602680 eigenvalues EBANDS = -271.45183521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.23315224 eV energy without entropy = 366.23917905 energy(sigma->0) = 366.23516118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3628423E+03 (-0.3495152E+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 = 867.80703300 -Hartree energ DENC = -2662.69592058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85508384 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00272977 eigenvalues EBANDS = -634.30289255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.39085147 eV energy without entropy = 3.38812171 energy(sigma->0) = 3.38994155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9905732E+02 (-0.9871366E+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 = 867.80703300 -Hartree energ DENC = -2662.69592058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85508384 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02052554 eigenvalues EBANDS = -733.37800779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66646800 eV energy without entropy = -95.68699354 energy(sigma->0) = -95.67330984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4513705E+01 (-0.4504094E+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 = 867.80703300 -Hartree energ DENC = -2662.69592058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85508384 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02675968 eigenvalues EBANDS = -737.89794730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18017336 eV energy without entropy = -100.20693304 energy(sigma->0) = -100.18909326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9044116E-01 (-0.9038842E-01) number of electron 50.0000042 magnetization augmentation part 2.6699989 magnetization Broyden mixing: rms(total) = 0.22189E+01 rms(broyden)= 0.22178E+01 rms(prec ) = 0.27286E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2662.69592058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85508384 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02631087 eigenvalues EBANDS = -737.98793964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27061452 eV energy without entropy = -100.29692539 energy(sigma->0) = -100.27938481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8594141E+01 (-0.3108364E+01) number of electron 50.0000036 magnetization augmentation part 2.1061670 magnetization Broyden mixing: rms(total) = 0.11657E+01 rms(broyden)= 0.11653E+01 rms(prec ) = 0.12984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2765.47870629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60766991 PAW double counting = 3101.89204456 -3040.30069750 entropy T*S EENTRO = 0.01817567 eigenvalues EBANDS = -631.85714411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67647356 eV energy without entropy = -91.69464923 energy(sigma->0) = -91.68253212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8069448E+00 (-0.1815224E+00) number of electron 50.0000036 magnetization augmentation part 2.0205594 magnetization Broyden mixing: rms(total) = 0.48365E+00 rms(broyden)= 0.48358E+00 rms(prec ) = 0.58952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.1373 1.3895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2791.40969148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68071126 PAW double counting = 4716.70252701 -4655.21747364 entropy T*S EENTRO = 0.01676866 eigenvalues EBANDS = -607.08455477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86952877 eV energy without entropy = -90.88629743 energy(sigma->0) = -90.87511832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3789275E+00 (-0.5572829E-01) number of electron 50.0000036 magnetization augmentation part 2.0435975 magnetization Broyden mixing: rms(total) = 0.16723E+00 rms(broyden)= 0.16721E+00 rms(prec ) = 0.22735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2066 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2806.41953650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92302929 PAW double counting = 5433.00862514 -5371.52555411 entropy T*S EENTRO = 0.01622082 eigenvalues EBANDS = -592.93557006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49060122 eV energy without entropy = -90.50682204 energy(sigma->0) = -90.49600816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8415957E-01 (-0.1349633E-01) number of electron 50.0000036 magnetization augmentation part 2.0467312 magnetization Broyden mixing: rms(total) = 0.42693E-01 rms(broyden)= 0.42671E-01 rms(prec ) = 0.84570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 2.3724 1.1069 1.1069 1.4889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2822.39961465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95210937 PAW double counting = 5740.52581161 -5679.09847822 entropy T*S EENTRO = 0.01591632 eigenvalues EBANDS = -577.84437028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40644165 eV energy without entropy = -90.42235797 energy(sigma->0) = -90.41174709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5241177E-02 (-0.4557918E-02) number of electron 50.0000035 magnetization augmentation part 2.0358238 magnetization Broyden mixing: rms(total) = 0.31557E-01 rms(broyden)= 0.31544E-01 rms(prec ) = 0.53609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 2.2865 2.2865 0.9107 1.1170 1.1170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2831.06711286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31622001 PAW double counting = 5775.31478945 -5713.90151153 entropy T*S EENTRO = 0.01562267 eigenvalues EBANDS = -569.52139241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40120048 eV energy without entropy = -90.41682315 energy(sigma->0) = -90.40640803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3871918E-02 (-0.6697491E-03) number of electron 50.0000036 magnetization augmentation part 2.0380184 magnetization Broyden mixing: rms(total) = 0.14008E-01 rms(broyden)= 0.14006E-01 rms(prec ) = 0.32244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 2.6856 1.9337 1.0308 1.1786 1.2369 1.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2832.10511875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26973258 PAW double counting = 5723.55996275 -5662.11443300 entropy T*S EENTRO = 0.01548079 eigenvalues EBANDS = -568.47288095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40507239 eV energy without entropy = -90.42055318 energy(sigma->0) = -90.41023266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3555575E-02 (-0.6956337E-03) number of electron 50.0000035 magnetization augmentation part 2.0424441 magnetization Broyden mixing: rms(total) = 0.12810E-01 rms(broyden)= 0.12799E-01 rms(prec ) = 0.22860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 2.6653 2.5708 0.9517 1.1278 1.1278 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2834.49461571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33925717 PAW double counting = 5721.19813083 -5659.73914271 entropy T*S EENTRO = 0.01535556 eigenvalues EBANDS = -566.16979731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40862797 eV energy without entropy = -90.42398353 energy(sigma->0) = -90.41374649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2667406E-02 (-0.1452060E-03) number of electron 50.0000035 magnetization augmentation part 2.0413576 magnetization Broyden mixing: rms(total) = 0.76211E-02 rms(broyden)= 0.76200E-02 rms(prec ) = 0.14579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6591 3.3788 2.5163 2.0843 0.9308 1.0892 1.0892 1.0920 1.0920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2835.35437707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32517282 PAW double counting = 5702.15713183 -5640.69561949 entropy T*S EENTRO = 0.01535040 eigenvalues EBANDS = -565.30113806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41129537 eV energy without entropy = -90.42664577 energy(sigma->0) = -90.41641217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2949959E-02 (-0.1401634E-03) number of electron 50.0000035 magnetization augmentation part 2.0398786 magnetization Broyden mixing: rms(total) = 0.58765E-02 rms(broyden)= 0.58731E-02 rms(prec ) = 0.92547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7171 4.3911 2.4968 2.3425 1.1396 1.1396 1.0688 0.8982 0.9888 0.9888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2836.79818816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36124408 PAW double counting = 5713.01783546 -5651.55738633 entropy T*S EENTRO = 0.01529688 eigenvalues EBANDS = -563.89523146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41424533 eV energy without entropy = -90.42954221 energy(sigma->0) = -90.41934429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2054930E-02 (-0.3835638E-04) number of electron 50.0000035 magnetization augmentation part 2.0388360 magnetization Broyden mixing: rms(total) = 0.45518E-02 rms(broyden)= 0.45505E-02 rms(prec ) = 0.66678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7657 5.1024 2.6514 2.3614 1.0727 1.0727 1.3976 1.0690 1.0690 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.30537578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37440528 PAW double counting = 5717.48035882 -5656.02280028 entropy T*S EENTRO = 0.01525854 eigenvalues EBANDS = -563.40033103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41630026 eV energy without entropy = -90.43155880 energy(sigma->0) = -90.42138644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1333885E-02 (-0.7560929E-04) number of electron 50.0000035 magnetization augmentation part 2.0407038 magnetization Broyden mixing: rms(total) = 0.35417E-02 rms(broyden)= 0.35375E-02 rms(prec ) = 0.49305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8706 5.8771 3.0315 2.6286 1.7667 1.0188 1.0188 1.1460 1.1460 1.1167 0.9639 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.25196705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36127556 PAW double counting = 5712.25970886 -5650.79785618 entropy T*S EENTRO = 0.01524367 eigenvalues EBANDS = -563.44622321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41763415 eV energy without entropy = -90.43287782 energy(sigma->0) = -90.42271537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.8128618E-03 (-0.1743468E-04) number of electron 50.0000035 magnetization augmentation part 2.0406794 magnetization Broyden mixing: rms(total) = 0.21226E-02 rms(broyden)= 0.21220E-02 rms(prec ) = 0.27011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8406 6.4161 3.0368 2.4719 2.0646 1.0019 1.0019 1.1316 1.1316 1.0135 1.0135 0.9597 0.8442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.31643374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36055775 PAW double counting = 5714.15627549 -5652.69470231 entropy T*S EENTRO = 0.01525494 eigenvalues EBANDS = -563.38158332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41844701 eV energy without entropy = -90.43370195 energy(sigma->0) = -90.42353199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1565671E-03 (-0.3989156E-05) number of electron 50.0000035 magnetization augmentation part 2.0406454 magnetization Broyden mixing: rms(total) = 0.13647E-02 rms(broyden)= 0.13644E-02 rms(prec ) = 0.18043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9192 6.6248 3.3279 2.5399 2.5399 1.6732 1.0184 1.0184 1.1544 1.1544 1.0671 1.0671 0.8819 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.26763418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35746008 PAW double counting = 5713.50593064 -5652.04394922 entropy T*S EENTRO = 0.01525148 eigenvalues EBANDS = -563.42784656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41860358 eV energy without entropy = -90.43385505 energy(sigma->0) = -90.42368740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2540589E-03 (-0.6468597E-05) number of electron 50.0000035 magnetization augmentation part 2.0401421 magnetization Broyden mixing: rms(total) = 0.60489E-03 rms(broyden)= 0.60379E-03 rms(prec ) = 0.79713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9212 7.2754 4.0162 2.6403 2.3214 1.6642 0.9967 0.9967 1.1039 1.1039 1.0710 1.0710 0.9427 0.8694 0.8239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.28869269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35902846 PAW double counting = 5715.80565037 -5654.34422691 entropy T*S EENTRO = 0.01524692 eigenvalues EBANDS = -563.40804798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41885764 eV energy without entropy = -90.43410456 energy(sigma->0) = -90.42393994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1804412E-04 (-0.5098046E-06) number of electron 50.0000035 magnetization augmentation part 2.0401217 magnetization Broyden mixing: rms(total) = 0.61694E-03 rms(broyden)= 0.61683E-03 rms(prec ) = 0.77211E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9058 7.3797 4.0583 2.6578 2.1905 1.9335 1.0636 1.0636 1.1089 1.1089 1.1546 1.1546 0.9585 0.9585 0.9451 0.8510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.28535955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35887356 PAW double counting = 5715.71908265 -5654.25771634 entropy T*S EENTRO = 0.01524799 eigenvalues EBANDS = -563.41118819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41887568 eV energy without entropy = -90.43412367 energy(sigma->0) = -90.42395834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.3681278E-04 (-0.6281150E-06) number of electron 50.0000035 magnetization augmentation part 2.0401681 magnetization Broyden mixing: rms(total) = 0.42790E-03 rms(broyden)= 0.42774E-03 rms(prec ) = 0.54512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9641 7.6959 4.6236 2.7318 2.7318 2.0625 1.0252 1.0252 1.1356 1.1356 1.4103 1.1364 1.1364 0.9117 0.9117 0.8836 0.8685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.28381821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35910193 PAW double counting = 5715.05363247 -5653.59239303 entropy T*S EENTRO = 0.01524981 eigenvalues EBANDS = -563.41286966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41891249 eV energy without entropy = -90.43416230 energy(sigma->0) = -90.42399576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2055325E-04 (-0.3814988E-06) number of electron 50.0000035 magnetization augmentation part 2.0401996 magnetization Broyden mixing: rms(total) = 0.28099E-03 rms(broyden)= 0.28094E-03 rms(prec ) = 0.35419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9130 7.7738 4.6515 2.7564 2.7564 2.1217 1.7180 1.0174 1.0174 1.0801 1.0801 1.0976 1.0976 0.9248 0.9248 0.8853 0.8853 0.7320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.27094282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35847284 PAW double counting = 5714.46223562 -5653.00092997 entropy T*S EENTRO = 0.01524860 eigenvalues EBANDS = -563.42520151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41893305 eV energy without entropy = -90.43418165 energy(sigma->0) = -90.42401591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2508923E-05 (-0.3018887E-06) number of electron 50.0000035 magnetization augmentation part 2.0401996 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.80703300 -Hartree energ DENC = -2837.26590261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35814159 PAW double counting = 5714.34038597 -5652.87897605 entropy T*S EENTRO = 0.01524663 eigenvalues EBANDS = -563.43001528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41893556 eV energy without entropy = -90.43418219 energy(sigma->0) = -90.42401777 -------------------------------------------------------------------------------------------------------- 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 -79.6555 2 -79.7107 3 -79.6740 4 -79.6455 5 -93.1158 6 -93.1003 7 -93.0000 8 -92.8426 9 -39.6569 10 -39.6376 11 -39.6321 12 -39.6161 13 -39.6393 14 -39.6219 15 -39.7436 16 -39.7614 17 -39.8707 18 -43.9134 E-fermi : -5.7842 XC(G=0): -2.6533 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2144 2.00000 2 -24.0141 2.00000 3 -23.6689 2.00000 4 -23.3333 2.00000 5 -14.0696 2.00000 6 -13.4326 2.00000 7 -12.5966 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0.179E+02 0.133E+02 0.286E+02 -.220E-02 0.127E-02 0.125E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67238 2.42925 4.73398 0.012000 0.017462 0.005238 5.52575 4.75637 3.65246 0.009079 -0.000142 0.001299 3.31489 3.79907 6.60151 -0.053657 0.038939 0.037017 2.68188 6.44043 6.21491 0.107662 0.117650 -0.018009 3.28024 2.49525 5.60429 0.003027 0.010958 -0.002848 5.98273 3.32119 4.30216 0.026419 0.022977 -0.017484 2.62480 5.15088 7.24395 0.000201 -0.095984 0.040718 5.31448 6.38665 3.72024 0.055555 -0.016752 -0.004545 3.20246 1.26015 6.42917 -0.000503 -0.000534 -0.001387 2.13380 2.59360 4.65723 -0.005685 0.010765 0.025659 6.70871 2.55447 3.25900 -0.006014 -0.010618 -0.001479 6.83463 3.56785 5.50297 -0.029559 0.019004 -0.020128 1.17737 4.89934 7.47897 0.040307 0.011791 -0.004882 3.38157 5.45637 8.49118 -0.025539 -0.033011 0.000883 3.89756 6.72159 3.41630 -0.018425 -0.005102 -0.036620 6.21740 7.04191 2.73005 0.001011 -0.005611 0.032409 5.64332 6.89398 5.09486 -0.008108 -0.001731 -0.019466 3.50688 6.95683 6.17736 -0.107770 -0.080061 -0.016375 ----------------------------------------------------------------------------------- total drift: 0.001121 0.016336 0.000349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4189355558 eV energy without entropy= -90.4341821893 energy(sigma->0) = -90.42401777 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.215 2 1.232 2.978 0.005 4.215 3 1.235 2.976 0.004 4.215 4 1.246 2.943 0.011 4.200 5 0.671 0.957 0.306 1.934 6 0.671 0.956 0.308 1.935 7 0.674 0.961 0.300 1.934 8 0.686 0.977 0.205 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.882 User time (sec): 160.094 System time (sec): 0.788 Elapsed time (sec): 161.073 Maximum memory used (kb): 892580. Average memory used (kb): N/A Minor page faults: 163572 Major page faults: 0 Voluntary context switches: 3340