vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:46:52 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 0.468 0.262 0.492- 6 1.63 5 1.64 2 0.560 0.505 0.428- 6 1.63 8 1.64 3 0.282 0.349 0.672- 7 1.63 5 1.64 4 0.232 0.579 0.552- 18 0.97 7 1.66 5 0.326 0.230 0.567- 10 1.49 9 1.49 1 1.64 3 1.64 6 0.600 0.348 0.448- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.239 0.504 0.700- 13 1.49 14 1.49 3 1.63 4 1.66 8 0.583 0.665 0.401- 15 1.49 17 1.49 16 1.49 2 1.64 9 0.344 0.106 0.648- 5 1.49 10 0.219 0.214 0.465- 5 1.49 11 0.648 0.292 0.320- 6 1.48 12 0.701 0.337 0.556- 6 1.48 13 0.107 0.506 0.768- 7 1.49 14 0.343 0.565 0.788- 7 1.49 15 0.461 0.740 0.440- 8 1.49 16 0.612 0.688 0.257- 8 1.49 17 0.698 0.715 0.483- 8 1.49 18 0.188 0.666 0.547- 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) 0.467934120 0.262382270 0.491580130 0.560080570 0.504903950 0.428040940 0.282191250 0.348963760 0.671501020 0.232375410 0.579463810 0.551994720 0.326320580 0.230386580 0.567276870 0.599784780 0.348426280 0.447720100 0.238920500 0.503847760 0.700159680 0.582958680 0.665189840 0.401158670 0.344031300 0.105989030 0.648227210 0.218662000 0.214274280 0.465030300 0.648146220 0.292188630 0.319871250 0.700624490 0.337199710 0.555508450 0.106736830 0.505715080 0.768358070 0.342748350 0.564575160 0.788053630 0.460603240 0.739979130 0.440150650 0.612283950 0.688256460 0.256691280 0.697588390 0.715121640 0.482566560 0.188095290 0.665654420 0.547168740 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) 0.46793412 0.26238227 0.49158013 0.56008057 0.50490395 0.42804094 0.28219125 0.34896376 0.67150102 0.23237541 0.57946381 0.55199472 0.32632058 0.23038658 0.56727687 0.59978478 0.34842628 0.44772010 0.23892050 0.50384776 0.70015968 0.58295868 0.66518984 0.40115867 0.34403130 0.10598903 0.64822721 0.21866200 0.21427428 0.46503030 0.64814622 0.29218863 0.31987125 0.70062449 0.33719971 0.55550845 0.10673683 0.50571508 0.76835807 0.34274835 0.56457516 0.78805363 0.46060324 0.73997913 0.44015065 0.61228395 0.68825646 0.25669128 0.69758839 0.71512164 0.48256656 0.18809529 0.66565442 0.54716874 position of ions in cartesian coordinates (Angst): 4.67934120 2.62382270 4.91580130 5.60080570 5.04903950 4.28040940 2.82191250 3.48963760 6.71501020 2.32375410 5.79463810 5.51994720 3.26320580 2.30386580 5.67276870 5.99784780 3.48426280 4.47720100 2.38920500 5.03847760 7.00159680 5.82958680 6.65189840 4.01158670 3.44031300 1.05989030 6.48227210 2.18662000 2.14274280 4.65030300 6.48146220 2.92188630 3.19871250 7.00624490 3.37199710 5.55508450 1.06736830 5.05715080 7.68358070 3.42748350 5.64575160 7.88053630 4.60603240 7.39979130 4.40150650 6.12283950 6.88256460 2.56691280 6.97588390 7.15121640 4.82566560 1.88095290 6.65654420 5.47168740 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3669158E+03 (-0.1430422E+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 = 871.92460443 -Hartree energ DENC = -2665.14736094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81927376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01111054 eigenvalues EBANDS = -272.41662805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.91581773 eV energy without entropy = 366.90470719 energy(sigma->0) = 366.91211422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3661987E+03 (-0.3550366E+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 = 871.92460443 -Hartree energ DENC = -2665.14736094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81927376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00346192 eigenvalues EBANDS = -638.60765543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.71714173 eV energy without entropy = 0.71367981 energy(sigma->0) = 0.71598776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9673718E+02 (-0.9644078E+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 = 871.92460443 -Hartree energ DENC = -2665.14736094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81927376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02484700 eigenvalues EBANDS = -735.36622136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.02003913 eV energy without entropy = -96.04488612 energy(sigma->0) = -96.02832146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4339127E+01 (-0.4330165E+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 = 871.92460443 -Hartree energ DENC = -2665.14736094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81927376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02952476 eigenvalues EBANDS = -739.71002566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35916566 eV energy without entropy = -100.38869042 energy(sigma->0) = -100.36900724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8566546E-01 (-0.8563747E-01) number of electron 50.0000138 magnetization augmentation part 2.6863870 magnetization Broyden mixing: rms(total) = 0.22401E+01 rms(broyden)= 0.22390E+01 rms(prec ) = 0.27537E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2665.14736094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81927376 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02942106 eigenvalues EBANDS = -739.79558741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.44483112 eV energy without entropy = -100.47425217 energy(sigma->0) = -100.45463814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8745720E+01 (-0.3123428E+01) number of electron 50.0000115 magnetization augmentation part 2.1228090 magnetization Broyden mixing: rms(total) = 0.11749E+01 rms(broyden)= 0.11745E+01 rms(prec ) = 0.13131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 1.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2769.58802686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60941658 PAW double counting = 3123.40918583 -3061.84964567 entropy T*S EENTRO = 0.02637208 eigenvalues EBANDS = -631.86616898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69911140 eV energy without entropy = -91.72548348 energy(sigma->0) = -91.70790209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8622761E+00 (-0.1834456E+00) number of electron 50.0000112 magnetization augmentation part 2.0376809 magnetization Broyden mixing: rms(total) = 0.48583E+00 rms(broyden)= 0.48572E+00 rms(prec ) = 0.59759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 1.1209 1.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2796.44984340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73295789 PAW double counting = 4767.35117871 -4705.91769141 entropy T*S EENTRO = 0.02638206 eigenvalues EBANDS = -606.13957482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83683534 eV energy without entropy = -90.86321741 energy(sigma->0) = -90.84562937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4124290E+00 (-0.5452499E-01) number of electron 50.0000114 magnetization augmentation part 2.0567131 magnetization Broyden mixing: rms(total) = 0.18029E+00 rms(broyden)= 0.18024E+00 rms(prec ) = 0.24814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 2.1040 1.0652 1.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2812.28160692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00795678 PAW double counting = 5490.55680295 -5429.13496048 entropy T*S EENTRO = 0.02563758 eigenvalues EBANDS = -591.15799186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42440633 eV energy without entropy = -90.45004391 energy(sigma->0) = -90.43295219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9039997E-01 (-0.1588843E-01) number of electron 50.0000113 magnetization augmentation part 2.0666002 magnetization Broyden mixing: rms(total) = 0.59401E-01 rms(broyden)= 0.59308E-01 rms(prec ) = 0.11183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 2.2557 1.1226 1.1226 0.8004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2826.47479295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92278410 PAW double counting = 5805.48077023 -5744.10735367 entropy T*S EENTRO = 0.02646555 eigenvalues EBANDS = -577.74163522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33400636 eV energy without entropy = -90.36047190 energy(sigma->0) = -90.34282821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1575143E-01 (-0.3890143E-02) number of electron 50.0000113 magnetization augmentation part 2.0584238 magnetization Broyden mixing: rms(total) = 0.35881E-01 rms(broyden)= 0.35870E-01 rms(prec ) = 0.72363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.1922 1.7033 1.0430 1.0430 0.7622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2833.13982148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24699322 PAW double counting = 5858.20421437 -5796.85372618 entropy T*S EENTRO = 0.02500692 eigenvalues EBANDS = -571.36067739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31825493 eV energy without entropy = -90.34326185 energy(sigma->0) = -90.32659057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1680923E-02 (-0.1483682E-02) number of electron 50.0000113 magnetization augmentation part 2.0521676 magnetization Broyden mixing: rms(total) = 0.24634E-01 rms(broyden)= 0.24607E-01 rms(prec ) = 0.50074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 2.3526 2.3526 1.0555 1.0555 0.8182 0.8182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2837.99373313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38549343 PAW double counting = 5830.93454503 -5769.56783470 entropy T*S EENTRO = 0.02459617 eigenvalues EBANDS = -566.66275828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31993585 eV energy without entropy = -90.34453202 energy(sigma->0) = -90.32813457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2732821E-02 (-0.3087759E-03) number of electron 50.0000113 magnetization augmentation part 2.0548255 magnetization Broyden mixing: rms(total) = 0.13961E-01 rms(broyden)= 0.13923E-01 rms(prec ) = 0.31232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 2.5085 2.5085 1.1856 1.1856 0.9945 0.7457 0.7457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2840.60305937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43433824 PAW double counting = 5796.85106943 -5735.46061955 entropy T*S EENTRO = 0.02517074 eigenvalues EBANDS = -564.12932378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32266867 eV energy without entropy = -90.34783941 energy(sigma->0) = -90.33105892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3331545E-02 (-0.3017680E-03) number of electron 50.0000113 magnetization augmentation part 2.0572302 magnetization Broyden mixing: rms(total) = 0.11989E-01 rms(broyden)= 0.11974E-01 rms(prec ) = 0.22004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 2.8704 2.4285 1.3584 1.1270 1.1270 0.9627 0.7310 0.7310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2842.14179429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45346243 PAW double counting = 5781.97746927 -5720.57303290 entropy T*S EENTRO = 0.02472507 eigenvalues EBANDS = -562.62658541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32600022 eV energy without entropy = -90.35072528 energy(sigma->0) = -90.33424191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.2993105E-02 (-0.2056829E-03) number of electron 50.0000113 magnetization augmentation part 2.0549911 magnetization Broyden mixing: rms(total) = 0.54883E-02 rms(broyden)= 0.54770E-02 rms(prec ) = 0.12186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5771 4.0742 2.5088 2.0566 1.1190 1.1190 0.9449 0.9449 0.7131 0.7131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2843.82787137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49556713 PAW double counting = 5787.17067216 -5725.76931716 entropy T*S EENTRO = 0.02488031 eigenvalues EBANDS = -560.98268001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32899332 eV energy without entropy = -90.35387363 energy(sigma->0) = -90.33728676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2743032E-02 (-0.6928569E-04) number of electron 50.0000113 magnetization augmentation part 2.0544154 magnetization Broyden mixing: rms(total) = 0.46772E-02 rms(broyden)= 0.46749E-02 rms(prec ) = 0.80630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6131 4.5640 2.4811 2.3605 1.1529 1.1529 1.0107 1.0107 0.9567 0.7210 0.7210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.62056323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49612626 PAW double counting = 5784.30911212 -5722.90482980 entropy T*S EENTRO = 0.02478449 eigenvalues EBANDS = -560.19612181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33173635 eV energy without entropy = -90.35652084 energy(sigma->0) = -90.33999785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2247737E-02 (-0.4535778E-04) number of electron 50.0000113 magnetization augmentation part 2.0550101 magnetization Broyden mixing: rms(total) = 0.26867E-02 rms(broyden)= 0.26834E-02 rms(prec ) = 0.47896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7278 5.7499 2.7420 2.2515 1.8163 1.0731 1.0731 0.9698 0.9698 0.9268 0.7169 0.7169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.85773081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49330928 PAW double counting = 5784.62197334 -5723.21764922 entropy T*S EENTRO = 0.02486807 eigenvalues EBANDS = -559.95851037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33398409 eV energy without entropy = -90.35885216 energy(sigma->0) = -90.34227345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1249720E-02 (-0.2292834E-04) number of electron 50.0000113 magnetization augmentation part 2.0555013 magnetization Broyden mixing: rms(total) = 0.29084E-02 rms(broyden)= 0.29061E-02 rms(prec ) = 0.40413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7113 5.8298 2.9599 2.3448 1.8922 1.1327 1.1327 0.9401 0.9401 1.0115 0.9202 0.7157 0.7157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.75480776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48077145 PAW double counting = 5781.09122644 -5719.68570465 entropy T*S EENTRO = 0.02479431 eigenvalues EBANDS = -560.05126922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33523381 eV energy without entropy = -90.36002812 energy(sigma->0) = -90.34349858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.5377296E-03 (-0.6471339E-05) number of electron 50.0000113 magnetization augmentation part 2.0555257 magnetization Broyden mixing: rms(total) = 0.14997E-02 rms(broyden)= 0.14990E-02 rms(prec ) = 0.21979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8018 6.5396 3.0808 2.5077 1.8904 1.8904 1.0422 1.0422 1.0975 1.0975 0.8988 0.8988 0.7185 0.7185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.80464355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48166471 PAW double counting = 5783.04412160 -5721.63868355 entropy T*S EENTRO = 0.02481628 eigenvalues EBANDS = -560.00280265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33577154 eV energy without entropy = -90.36058782 energy(sigma->0) = -90.34404363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.4019218E-03 (-0.1495027E-04) number of electron 50.0000113 magnetization augmentation part 2.0549265 magnetization Broyden mixing: rms(total) = 0.16232E-02 rms(broyden)= 0.16213E-02 rms(prec ) = 0.20824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8089 6.8780 3.6037 2.5454 2.1936 1.4602 1.0693 1.0693 1.0954 1.0954 0.9842 0.9842 0.9096 0.7178 0.7178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.83723936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48391148 PAW double counting = 5784.89118065 -5723.48637680 entropy T*S EENTRO = 0.02479646 eigenvalues EBANDS = -559.97220151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33617346 eV energy without entropy = -90.36096992 energy(sigma->0) = -90.34443895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.6931325E-04 (-0.2071599E-05) number of electron 50.0000113 magnetization augmentation part 2.0551155 magnetization Broyden mixing: rms(total) = 0.78687E-03 rms(broyden)= 0.78670E-03 rms(prec ) = 0.10038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8188 7.2084 3.9036 2.4534 2.3244 1.4656 1.2360 1.2360 1.1486 1.1486 0.9890 0.9890 0.7182 0.7182 0.9179 0.8250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.80306351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48185269 PAW double counting = 5784.14626454 -5722.74097304 entropy T*S EENTRO = 0.02480050 eigenvalues EBANDS = -560.00487957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33624277 eV energy without entropy = -90.36104327 energy(sigma->0) = -90.34450961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) :-0.5662755E-04 (-0.2391624E-05) number of electron 50.0000113 magnetization augmentation part 2.0551747 magnetization Broyden mixing: rms(total) = 0.31148E-03 rms(broyden)= 0.31025E-03 rms(prec ) = 0.43767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8482 7.5223 4.2742 2.5584 2.5584 1.6949 1.1811 1.1811 1.1630 1.1630 1.2102 0.9612 0.9612 0.7178 0.7178 0.9275 0.7795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.80415268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48183029 PAW double counting = 5783.69586938 -5722.29068026 entropy T*S EENTRO = 0.02479817 eigenvalues EBANDS = -560.00371991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33629940 eV energy without entropy = -90.36109757 energy(sigma->0) = -90.34456546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.3883335E-04 (-0.5033352E-06) number of electron 50.0000113 magnetization augmentation part 2.0551508 magnetization Broyden mixing: rms(total) = 0.24327E-03 rms(broyden)= 0.24318E-03 rms(prec ) = 0.33031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8516 7.7277 4.5912 2.7295 2.4582 1.9380 1.1862 1.1862 1.4134 1.0761 1.0761 1.0412 1.0412 0.7185 0.7185 0.8836 0.8836 0.8074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.80302012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48199690 PAW double counting = 5783.61562823 -5722.21051882 entropy T*S EENTRO = 0.02479657 eigenvalues EBANDS = -560.00497662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33633824 eV energy without entropy = -90.36113481 energy(sigma->0) = -90.34460376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.7718264E-05 (-0.1613055E-06) number of electron 50.0000113 magnetization augmentation part 2.0551508 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.92460443 -Hartree energ DENC = -2844.80469349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48218804 PAW double counting = 5783.70676140 -5722.30169626 entropy T*S EENTRO = 0.02479888 eigenvalues EBANDS = -560.00346014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33634595 eV energy without entropy = -90.36114483 energy(sigma->0) = -90.34461225 -------------------------------------------------------------------------------------------------------- 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 -79.6424 2 -79.6317 3 -79.6151 4 -79.5458 5 -93.0801 6 -93.0247 7 -92.9438 8 -92.6623 9 -39.5584 10 -39.5648 11 -39.6174 12 -39.5988 13 -39.5401 14 -39.4550 15 -39.6123 16 -39.6060 17 -39.6017 18 -43.9407 E-fermi : -5.6851 XC(G=0): -2.6735 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1679 2.00000 2 -23.9436 2.00000 3 -23.6068 2.00000 4 -23.2999 2.00000 5 -14.1465 2.00000 6 -13.4311 2.00000 7 -12.4783 2.00000 8 -11.4779 2.00000 9 -10.4356 2.00000 10 -9.8607 2.00000 11 -9.4240 2.00000 12 -9.2917 2.00000 13 -8.8049 2.00000 14 -8.5806 2.00000 15 -8.4740 2.00000 16 -8.0396 2.00000 17 -7.8523 2.00000 18 -7.3684 2.00000 19 -7.1971 2.00000 20 -7.0989 2.00000 21 -6.7061 2.00000 22 -6.3953 2.00001 23 -6.1938 2.00190 24 -5.8803 2.04492 25 -5.8342 1.94968 26 -0.0972 0.00000 27 0.1579 0.00000 28 0.4759 0.00000 29 0.6527 0.00000 30 0.9778 0.00000 31 1.1985 0.00000 32 1.3858 0.00000 33 1.5040 0.00000 34 1.6098 0.00000 35 1.7233 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1684 2.00000 2 -23.9440 2.00000 3 -23.6074 2.00000 4 -23.3004 2.00000 5 -14.1467 2.00000 6 -13.4315 2.00000 7 -12.4785 2.00000 8 -11.4788 2.00000 9 -10.4340 2.00000 10 -9.8617 2.00000 11 -9.4237 2.00000 12 -9.2954 2.00000 13 -8.8049 2.00000 14 -8.5782 2.00000 15 -8.4750 2.00000 16 -8.0409 2.00000 17 -7.8533 2.00000 18 -7.3683 2.00000 19 -7.1969 2.00000 20 -7.1005 2.00000 21 -6.7082 2.00000 22 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 316.55802 965.31059 -409.94601 -61.11309 -144.93621 -527.96646 Hartree 1055.78595 1361.91373 427.10292 -30.40468 -97.84461 -380.33455 E(xc) -204.45120 -203.43797 -204.57547 -0.13199 -0.13326 -0.30560 Local -1961.57981 -2868.16002 -612.32688 81.08639 237.59378 896.86856 n-local 15.95357 15.81384 16.30686 -0.55521 0.15385 0.33050 augment 7.99044 5.99934 8.16057 0.70756 0.21340 0.37202 Kinetic 759.48686 712.62437 764.57661 10.29707 5.16974 10.97270 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7231256 -2.4030609 -3.1683378 -0.1139343 0.2166872 -0.0628313 in kB -4.3629301 -3.8501297 -5.0762390 -0.1825430 0.3471714 -0.1006669 external PRESSURE = -4.4297662 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.489E+01 0.316E+02 0.140E+02 0.282E-04 -.125E-02 0.190E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67934 2.62382 4.91580 -0.155936 -0.078139 0.040991 5.60081 5.04904 4.28041 -0.042573 0.143211 -0.020678 2.82191 3.48964 6.71501 0.070020 -0.109865 -0.031094 2.32375 5.79464 5.51995 -0.063585 -0.062781 0.244739 3.26321 2.30387 5.67277 -0.049670 -0.066416 0.048619 5.99785 3.48426 4.47720 -0.126673 -0.088036 0.063545 2.38920 5.03848 7.00160 0.051516 0.130538 -0.156185 5.82959 6.65190 4.01159 0.040222 0.070343 -0.017435 3.44031 1.05989 6.48227 -0.002254 0.092623 -0.083861 2.18662 2.14274 4.65030 0.099038 -0.011001 0.002997 6.48146 2.92189 3.19871 0.083580 -0.050078 -0.148038 7.00624 3.37200 5.55508 0.157229 -0.013491 0.105210 1.06737 5.05715 7.68358 -0.078446 0.016741 -0.005484 3.42748 5.64575 7.88054 0.018529 0.035791 -0.012157 4.60603 7.39979 4.40151 -0.056683 0.003341 -0.005032 6.12284 6.88256 2.56691 -0.001090 0.000337 -0.016978 6.97588 7.15122 4.82567 0.052136 -0.009565 0.018049 1.88095 6.65654 5.47169 0.004642 -0.003555 -0.027210 ----------------------------------------------------------------------------------- total drift: -0.007336 0.000941 -0.016637 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3363459536 eV energy without entropy= -90.3611448334 energy(sigma->0) = -90.34461225 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.986 0.004 4.222 2 1.230 2.989 0.004 4.223 3 1.233 2.983 0.005 4.221 4 1.245 2.943 0.010 4.198 5 0.668 0.952 0.310 1.930 6 0.670 0.967 0.321 1.958 7 0.673 0.961 0.301 1.935 8 0.686 0.981 0.207 1.874 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.10 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.125 User time (sec): 156.237 System time (sec): 0.888 Elapsed time (sec): 157.277 Maximum memory used (kb): 887920. Average memory used (kb): N/A Minor page faults: 176325 Major page faults: 0 Voluntary context switches: 3341