vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:12:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.216 0.495- 6 1.64 5 1.64 2 0.566 0.453 0.400- 8 1.64 6 1.64 3 0.326 0.351 0.678- 5 1.65 7 1.65 4 0.373 0.580 0.542- 7 1.64 8 1.65 5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.298 0.513 0.672- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.509 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.337 0.098 0.674- 5 1.49 10 0.218 0.212 0.490- 5 1.49 11 0.659 0.230 0.326- 6 1.48 12 0.703 0.305 0.556- 6 1.49 13 0.153 0.541 0.657- 7 1.49 14 0.354 0.571 0.797- 7 1.49 15 0.321 0.894 0.419- 18 0.77 16 0.473 0.678 0.332- 8 1.48 17 0.613 0.664 0.535- 8 1.49 18 0.296 0.853 0.479- 15 0.77 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) 0.472151830 0.216068770 0.494512340 0.565634820 0.452883290 0.400121520 0.325597650 0.350797380 0.677851070 0.372559360 0.580278620 0.542280150 0.334299050 0.215933400 0.583753680 0.604373340 0.299312430 0.444364410 0.298499150 0.513295710 0.671999590 0.509072060 0.598226560 0.451726000 0.337150530 0.097608640 0.673520570 0.217843710 0.212117710 0.490498450 0.659348830 0.229605730 0.325709750 0.703011200 0.304824730 0.555623680 0.153045440 0.540516160 0.656626420 0.354220290 0.571109020 0.797148080 0.321362320 0.894470750 0.419399240 0.473246890 0.677620450 0.332021730 0.612998620 0.664463620 0.534949190 0.295671040 0.853384990 0.478951990 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) 0.47215183 0.21606877 0.49451234 0.56563482 0.45288329 0.40012152 0.32559765 0.35079738 0.67785107 0.37255936 0.58027862 0.54228015 0.33429905 0.21593340 0.58375368 0.60437334 0.29931243 0.44436441 0.29849915 0.51329571 0.67199959 0.50907206 0.59822656 0.45172600 0.33715053 0.09760864 0.67352057 0.21784371 0.21211771 0.49049845 0.65934883 0.22960573 0.32570975 0.70301120 0.30482473 0.55562368 0.15304544 0.54051616 0.65662642 0.35422029 0.57110902 0.79714808 0.32136232 0.89447075 0.41939924 0.47324689 0.67762045 0.33202173 0.61299862 0.66446362 0.53494919 0.29567104 0.85338499 0.47895199 position of ions in cartesian coordinates (Angst): 4.72151830 2.16068770 4.94512340 5.65634820 4.52883290 4.00121520 3.25597650 3.50797380 6.77851070 3.72559360 5.80278620 5.42280150 3.34299050 2.15933400 5.83753680 6.04373340 2.99312430 4.44364410 2.98499150 5.13295710 6.71999590 5.09072060 5.98226560 4.51726000 3.37150530 0.97608640 6.73520570 2.17843710 2.12117710 4.90498450 6.59348830 2.29605730 3.25709750 7.03011200 3.04824730 5.55623680 1.53045440 5.40516160 6.56626420 3.54220290 5.71109020 7.97148080 3.21362320 8.94470750 4.19399240 4.73246890 6.77620450 3.32021730 6.12998620 6.64463620 5.34949190 2.95671040 8.53384990 4.78951990 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3743662E+03 (-0.1428030E+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 = 1072.24097559 -Hartree energ DENC = -2863.77581844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06839833 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01965369 eigenvalues EBANDS = -266.91177888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.36624828 eV energy without entropy = 374.34659459 energy(sigma->0) = 374.35969705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719742E+03 (-0.3597675E+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 = 1072.24097559 -Hartree energ DENC = -2863.77581844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06839833 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00373688 eigenvalues EBANDS = -638.87007680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.39203355 eV energy without entropy = 2.38829667 energy(sigma->0) = 2.39078792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9899243E+02 (-0.9865334E+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 = 1072.24097559 -Hartree energ DENC = -2863.77581844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06839833 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01451734 eigenvalues EBANDS = -737.87328796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.60039714 eV energy without entropy = -96.61491449 energy(sigma->0) = -96.60523626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4612597E+01 (-0.4602439E+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 = 1072.24097559 -Hartree energ DENC = -2863.77581844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06839833 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01864238 eigenvalues EBANDS = -742.49000959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21299374 eV energy without entropy = -101.23163612 energy(sigma->0) = -101.21920787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9184561E-01 (-0.9180495E-01) number of electron 49.9999942 magnetization augmentation part 2.6981232 magnetization Broyden mixing: rms(total) = 0.22678E+01 rms(broyden)= 0.22669E+01 rms(prec ) = 0.27704E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -2863.77581844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06839833 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830631 eigenvalues EBANDS = -742.58151913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30483935 eV energy without entropy = -101.32314566 energy(sigma->0) = -101.31094146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8644000E+01 (-0.3085437E+01) number of electron 49.9999949 magnetization augmentation part 2.1301521 magnetization Broyden mixing: rms(total) = 0.11892E+01 rms(broyden)= 0.11888E+01 rms(prec ) = 0.13210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 1.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -2965.65875611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89503732 PAW double counting = 3157.74032848 -3096.13131934 entropy T*S EENTRO = 0.01746665 eigenvalues EBANDS = -637.39972334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66083956 eV energy without entropy = -92.67830621 energy(sigma->0) = -92.66666178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8604466E+00 (-0.1713032E+00) number of electron 49.9999950 magnetization augmentation part 2.0439084 magnetization Broyden mixing: rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00 rms(prec ) = 0.58345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.1158 1.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -2992.03618139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07064197 PAW double counting = 4876.43213552 -4814.94918255 entropy T*S EENTRO = 0.01546841 eigenvalues EBANDS = -612.20940167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80039293 eV energy without entropy = -91.81586134 energy(sigma->0) = -91.80554907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3752253E+00 (-0.5483098E-01) number of electron 49.9999951 magnetization augmentation part 2.0633726 magnetization Broyden mixing: rms(total) = 0.16220E+00 rms(broyden)= 0.16219E+00 rms(prec ) = 0.22131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.1926 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3007.62133830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37012762 PAW double counting = 5649.79144808 -5588.31881613 entropy T*S EENTRO = 0.01422944 eigenvalues EBANDS = -597.53694517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42516767 eV energy without entropy = -91.43939711 energy(sigma->0) = -91.42991081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8154171E-01 (-0.1302759E-01) number of electron 49.9999951 magnetization augmentation part 2.0652180 magnetization Broyden mixing: rms(total) = 0.42170E-01 rms(broyden)= 0.42149E-01 rms(prec ) = 0.85345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 2.4347 1.0961 1.0961 1.6642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3023.37538457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37155687 PAW double counting = 5950.89922578 -5889.48048612 entropy T*S EENTRO = 0.01418626 eigenvalues EBANDS = -582.64885097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34362596 eV energy without entropy = -91.35781222 energy(sigma->0) = -91.34835471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8597426E-02 (-0.4334997E-02) number of electron 49.9999951 magnetization augmentation part 2.0549016 magnetization Broyden mixing: rms(total) = 0.29724E-01 rms(broyden)= 0.29713E-01 rms(prec ) = 0.53007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 2.4746 2.4746 0.9485 1.1560 1.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3033.11017591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75439929 PAW double counting = 5965.98911947 -5904.58462137 entropy T*S EENTRO = 0.01452075 eigenvalues EBANDS = -573.27439755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33502853 eV energy without entropy = -91.34954928 energy(sigma->0) = -91.33986878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4318410E-02 (-0.1127371E-02) number of electron 49.9999951 magnetization augmentation part 2.0615080 magnetization Broyden mixing: rms(total) = 0.13273E-01 rms(broyden)= 0.13266E-01 rms(prec ) = 0.29409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6616 2.8080 1.9393 1.9393 0.9563 1.1633 1.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3034.51240138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67201732 PAW double counting = 5887.35894576 -5825.90934704 entropy T*S EENTRO = 0.01448286 eigenvalues EBANDS = -571.83917124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33934694 eV energy without entropy = -91.35382980 energy(sigma->0) = -91.34417456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3195584E-02 (-0.2910890E-03) number of electron 49.9999951 magnetization augmentation part 2.0618241 magnetization Broyden mixing: rms(total) = 0.10158E-01 rms(broyden)= 0.10157E-01 rms(prec ) = 0.18609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7762 3.6109 2.5784 1.9603 1.0021 1.0021 1.1399 1.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3037.58088591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77237394 PAW double counting = 5904.02017586 -5842.56719979 entropy T*S EENTRO = 0.01442617 eigenvalues EBANDS = -568.87755958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34254252 eV energy without entropy = -91.35696869 energy(sigma->0) = -91.34735125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3577893E-02 (-0.9722924E-04) number of electron 49.9999951 magnetization augmentation part 2.0605869 magnetization Broyden mixing: rms(total) = 0.51033E-02 rms(broyden)= 0.51022E-02 rms(prec ) = 0.95492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8432 4.1961 2.4909 2.1968 1.4723 0.9437 1.0909 1.1775 1.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3038.98072956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77421820 PAW double counting = 5897.92381934 -5836.46916055 entropy T*S EENTRO = 0.01446154 eigenvalues EBANDS = -567.48485618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34612042 eV energy without entropy = -91.36058195 energy(sigma->0) = -91.35094093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3593633E-02 (-0.9964483E-04) number of electron 49.9999951 magnetization augmentation part 2.0592303 magnetization Broyden mixing: rms(total) = 0.41806E-02 rms(broyden)= 0.41772E-02 rms(prec ) = 0.63983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8681 5.2557 2.6173 2.3231 1.4004 0.9065 1.0761 1.0761 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.80008560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79095409 PAW double counting = 5909.08262431 -5847.63173505 entropy T*S EENTRO = 0.01452451 eigenvalues EBANDS = -566.68212310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34971405 eV energy without entropy = -91.36423856 energy(sigma->0) = -91.35455555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1057610E-02 (-0.1588451E-04) number of electron 49.9999951 magnetization augmentation part 2.0589199 magnetization Broyden mixing: rms(total) = 0.36479E-02 rms(broyden)= 0.36474E-02 rms(prec ) = 0.51698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9466 6.0872 2.7952 2.3785 1.8029 1.1788 1.1788 0.9277 0.9277 1.0946 1.0946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.94672342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79421026 PAW double counting = 5910.28562107 -5848.83532328 entropy T*S EENTRO = 0.01449222 eigenvalues EBANDS = -566.53917531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35077166 eV energy without entropy = -91.36526388 energy(sigma->0) = -91.35560240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1418715E-02 (-0.3412971E-04) number of electron 49.9999951 magnetization augmentation part 2.0599845 magnetization Broyden mixing: rms(total) = 0.17017E-02 rms(broyden)= 0.16988E-02 rms(prec ) = 0.25431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0131 6.8862 3.1846 2.5723 2.0079 1.1534 1.1534 1.2070 0.9461 0.9461 1.0435 1.0435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.81917236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78139635 PAW double counting = 5904.58644539 -5843.13364303 entropy T*S EENTRO = 0.01446125 eigenvalues EBANDS = -566.65780477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35219038 eV energy without entropy = -91.36665162 energy(sigma->0) = -91.35701079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.4824972E-03 (-0.7889741E-05) number of electron 49.9999951 magnetization augmentation part 2.0602510 magnetization Broyden mixing: rms(total) = 0.12833E-02 rms(broyden)= 0.12827E-02 rms(prec ) = 0.16978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0005 7.0334 3.3822 2.5092 2.3084 1.5004 1.0475 1.0475 0.9250 1.0182 1.0182 1.1081 1.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.79095653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77852964 PAW double counting = 5904.21086642 -5842.75800286 entropy T*S EENTRO = 0.01448029 eigenvalues EBANDS = -566.68371662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35267287 eV energy without entropy = -91.36715316 energy(sigma->0) = -91.35749964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2592991E-03 (-0.3956140E-05) number of electron 49.9999951 magnetization augmentation part 2.0600882 magnetization Broyden mixing: rms(total) = 0.77803E-03 rms(broyden)= 0.77765E-03 rms(prec ) = 0.98873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0445 7.3518 4.1473 2.6584 2.4472 1.7769 0.9717 0.9717 1.1566 1.1566 1.0654 1.0654 0.9047 0.9047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.76727019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77741267 PAW double counting = 5904.20248330 -5842.74979125 entropy T*S EENTRO = 0.01448288 eigenvalues EBANDS = -566.70637638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35293217 eV energy without entropy = -91.36741505 energy(sigma->0) = -91.35775980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7599285E-04 (-0.9413487E-06) number of electron 49.9999951 magnetization augmentation part 2.0599259 magnetization Broyden mixing: rms(total) = 0.40702E-03 rms(broyden)= 0.40686E-03 rms(prec ) = 0.54810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0164 7.5733 4.2719 2.6677 2.4645 1.8793 0.9318 0.9887 0.9887 1.1189 1.1189 1.0970 1.0970 1.0156 1.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.77485759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77834655 PAW double counting = 5905.01935668 -5843.56696921 entropy T*S EENTRO = 0.01448147 eigenvalues EBANDS = -566.69949285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35300816 eV energy without entropy = -91.36748964 energy(sigma->0) = -91.35783532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.2680896E-04 (-0.5230236E-06) number of electron 49.9999951 magnetization augmentation part 2.0598654 magnetization Broyden mixing: rms(total) = 0.13946E-03 rms(broyden)= 0.13898E-03 rms(prec ) = 0.22367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0288 7.7257 4.5675 2.6642 2.6642 1.8626 1.7242 1.0163 1.0163 0.9235 0.9530 0.9530 1.1053 1.1053 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.77392105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77857009 PAW double counting = 5905.00143886 -5843.54902901 entropy T*S EENTRO = 0.01447770 eigenvalues EBANDS = -566.70069835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35303497 eV energy without entropy = -91.36751267 energy(sigma->0) = -91.35786087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.2300691E-04 (-0.3392584E-06) number of electron 49.9999951 magnetization augmentation part 2.0598874 magnetization Broyden mixing: rms(total) = 0.19735E-03 rms(broyden)= 0.19730E-03 rms(prec ) = 0.24982E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0233 7.9138 4.7715 2.7507 2.7507 2.2158 1.7872 1.0039 1.0039 1.1279 1.1279 1.0220 1.0220 0.9040 0.9103 1.0307 1.0307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.76895408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77832362 PAW double counting = 5904.96230711 -5843.50984754 entropy T*S EENTRO = 0.01447685 eigenvalues EBANDS = -566.70549072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35305798 eV energy without entropy = -91.36753483 energy(sigma->0) = -91.35788360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4414154E-05 (-0.7328957E-07) number of electron 49.9999951 magnetization augmentation part 2.0598874 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1072.24097559 -Hartree energ DENC = -3039.77187249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77850747 PAW double counting = 5905.03504017 -5843.58258414 entropy T*S EENTRO = 0.01447696 eigenvalues EBANDS = -566.70275716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35306239 eV energy without entropy = -91.36753935 energy(sigma->0) = -91.35788805 -------------------------------------------------------------------------------------------------------- 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 -79.6975 2 -79.7262 3 -79.7215 4 -79.7492 5 -93.1412 6 -93.1281 7 -93.1551 8 -93.1536 9 -39.6729 10 -39.6478 11 -39.6951 12 -39.6345 13 -39.6937 14 -39.6951 15 -40.3100 16 -39.7066 17 -39.6853 18 -40.3177 E-fermi : -5.7234 XC(G=0): -2.5985 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3271 2.00000 2 -23.8046 2.00000 3 -23.8010 2.00000 4 -23.2551 2.00000 5 -14.2902 2.00000 6 -13.1043 2.00000 7 -13.0060 2.00000 8 -11.0662 2.00000 9 -10.2846 2.00000 10 -9.6670 2.00000 11 -9.4089 2.00000 12 -9.1776 2.00000 13 -9.1123 2.00000 14 -8.9893 2.00000 15 -8.8043 2.00000 16 -8.4966 2.00000 17 -8.1144 2.00000 18 -7.6918 2.00000 19 -7.6472 2.00000 20 -7.1691 2.00000 21 -6.9647 2.00000 22 -6.8638 2.00000 23 -6.2317 2.00192 24 -6.1731 2.00661 25 -5.8860 1.98672 26 0.1906 0.00000 27 0.3943 0.00000 28 0.5123 0.00000 29 0.5792 0.00000 30 0.7542 0.00000 31 1.2983 0.00000 32 1.3971 0.00000 33 1.5125 0.00000 34 1.5351 0.00000 35 1.7785 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3276 2.00000 2 -23.8050 2.00000 3 -23.8016 2.00000 4 -23.2556 2.00000 5 -14.2904 2.00000 6 -13.1047 2.00000 7 -13.0062 2.00000 8 -11.0668 2.00000 9 -10.2829 2.00000 10 -9.6692 2.00000 11 -9.4087 2.00000 12 -9.1786 2.00000 13 -9.1131 2.00000 14 -8.9898 2.00000 15 -8.8045 2.00000 16 -8.4971 2.00000 17 -8.1150 2.00000 18 -7.6923 2.00000 19 -7.6483 2.00000 20 -7.1703 2.00000 21 -6.9655 2.00000 22 -6.8648 2.00000 23 -6.2288 2.00205 24 -6.1729 2.00663 25 -5.8934 2.00367 26 0.3159 0.00000 27 0.3385 0.00000 28 0.5805 0.00000 29 0.6814 0.00000 30 0.7231 0.00000 31 0.9594 0.00000 32 1.4130 0.00000 33 1.4836 0.00000 34 1.6809 0.00000 35 1.7015 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.354E+02 0.185E+03 0.578E+02 0.364E+02 -.201E+03 -.655E+02 -.110E+01 0.163E+02 0.765E+01 0.144E-03 0.162E-03 0.266E-03 -.123E+03 -.433E+02 0.168E+03 0.126E+03 0.448E+02 -.187E+03 -.350E+01 -.150E+01 0.190E+02 0.240E-03 0.223E-03 -.292E-03 0.766E+02 0.571E+02 -.192E+03 -.729E+02 -.624E+02 0.211E+03 -.374E+01 0.537E+01 -.195E+02 -.627E-04 -.129E-04 0.697E-03 0.897E+02 -.156E+03 0.170E+02 -.102E+03 0.166E+03 -.254E+02 0.121E+02 -.983E+01 0.819E+01 0.704E-04 0.244E-03 0.153E-03 0.114E+03 0.140E+03 -.198E+02 -.117E+03 -.142E+03 0.197E+02 0.246E+01 0.227E+01 0.778E-01 -.825E-03 0.405E-03 0.972E-03 -.166E+03 0.785E+02 0.410E+02 0.170E+03 -.797E+02 -.408E+02 -.344E+01 0.123E+01 -.247E+00 0.728E-03 0.643E-03 -.321E-03 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5.83754 -0.018932 -0.051079 -0.006913 6.04373 2.99312 4.44364 0.022990 -0.032643 0.002268 2.98499 5.13296 6.72000 -0.052493 -0.093269 0.097285 5.09072 5.98227 4.51726 -0.109424 0.001182 0.070921 3.37151 0.97609 6.73521 -0.004802 0.034327 0.010444 2.17844 2.12118 4.90498 0.036571 0.003247 0.025263 6.59349 2.29606 3.25710 -0.003161 0.003285 -0.044295 7.03011 3.04825 5.55624 0.039664 0.004905 0.043911 1.53045 5.40516 6.56626 0.001690 -0.027726 0.036215 3.54220 5.71109 7.97148 -0.017693 -0.003601 0.016248 3.21362 8.94471 4.19399 -0.186838 -0.256912 0.413893 4.73247 6.77620 3.32022 0.016111 0.009470 -0.039324 6.12999 6.64464 5.34949 0.053111 0.030626 0.021064 2.95671 8.53385 4.78952 0.167647 0.305278 -0.416933 ----------------------------------------------------------------------------------- total drift: -0.030861 -0.016118 0.003238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3530623948 eV energy without entropy= -91.3675393542 energy(sigma->0) = -91.35788805 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.237 2.968 0.005 4.211 4 1.235 2.977 0.005 4.217 5 0.672 0.955 0.305 1.932 6 0.672 0.958 0.307 1.938 7 0.673 0.958 0.307 1.938 8 0.673 0.956 0.305 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.153 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 157.777 User time (sec): 156.969 System time (sec): 0.808 Elapsed time (sec): 157.954 Maximum memory used (kb): 882268. Average memory used (kb): N/A Minor page faults: 158072 Major page faults: 0 Voluntary context switches: 3293