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 08:30:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.457 0.267 0.488- 6 1.64 5 1.64 2 0.538 0.494 0.369- 6 1.64 8 1.65 3 0.304 0.355 0.694- 5 1.64 7 1.64 4 0.306 0.622 0.632- 18 0.97 7 1.66 5 0.324 0.241 0.579- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.586 0.350 0.430- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.253 0.506 0.738- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.564 0.656 0.364- 15 1.49 17 1.49 16 1.50 2 1.65 9 0.342 0.111 0.650- 5 1.49 10 0.205 0.239 0.488- 5 1.49 11 0.645 0.269 0.319- 6 1.49 12 0.683 0.374 0.541- 6 1.49 13 0.104 0.504 0.745- 7 1.49 14 0.317 0.540 0.867- 7 1.48 15 0.434 0.722 0.336- 8 1.49 16 0.661 0.688 0.254- 8 1.50 17 0.623 0.706 0.492- 8 1.49 18 0.264 0.630 0.546- 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) 0.457180510 0.267271830 0.487534750 0.537865470 0.493893190 0.368615500 0.303605330 0.355344150 0.694222770 0.306429470 0.622330500 0.632463170 0.323897120 0.240522790 0.579071710 0.586207190 0.349636980 0.429840250 0.253053370 0.505658870 0.737851780 0.564405250 0.656481670 0.363864930 0.341565040 0.110813230 0.649561650 0.205344370 0.238759850 0.488298050 0.644516340 0.269286810 0.319128350 0.682640430 0.373656520 0.540909400 0.104225780 0.503777580 0.745147150 0.317156120 0.539889250 0.866677040 0.433536670 0.721686700 0.335941510 0.661266900 0.688052300 0.254174550 0.623099890 0.705555730 0.491810330 0.264090880 0.629900080 0.545944700 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) 0.45718051 0.26727183 0.48753475 0.53786547 0.49389319 0.36861550 0.30360533 0.35534415 0.69422277 0.30642947 0.62233050 0.63246317 0.32389712 0.24052279 0.57907171 0.58620719 0.34963698 0.42984025 0.25305337 0.50565887 0.73785178 0.56440525 0.65648167 0.36386493 0.34156504 0.11081323 0.64956165 0.20534437 0.23875985 0.48829805 0.64451634 0.26928681 0.31912835 0.68264043 0.37365652 0.54090940 0.10422578 0.50377758 0.74514715 0.31715612 0.53988925 0.86667704 0.43353667 0.72168670 0.33594151 0.66126690 0.68805230 0.25417455 0.62309989 0.70555573 0.49181033 0.26409088 0.62990008 0.54594470 position of ions in cartesian coordinates (Angst): 4.57180510 2.67271830 4.87534750 5.37865470 4.93893190 3.68615500 3.03605330 3.55344150 6.94222770 3.06429470 6.22330500 6.32463170 3.23897120 2.40522790 5.79071710 5.86207190 3.49636980 4.29840250 2.53053370 5.05658870 7.37851780 5.64405250 6.56481670 3.63864930 3.41565040 1.10813230 6.49561650 2.05344370 2.38759850 4.88298050 6.44516340 2.69286810 3.19128350 6.82640430 3.73656520 5.40909400 1.04225780 5.03777580 7.45147150 3.17156120 5.39889250 8.66677040 4.33536670 7.21686700 3.35941510 6.61266900 6.88052300 2.54174550 6.23099890 7.05555730 4.91810330 2.64090880 6.29900080 5.45944700 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4058 (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 : 632 total energy-change (2. order) : 0.3632957E+03 (-0.1432475E+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 = 843.30955000 -Hartree energ DENC = -2637.72875999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79055956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00994995 eigenvalues EBANDS = -274.81042529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.29569224 eV energy without entropy = 363.28574228 energy(sigma->0) = 363.29237558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3627574E+03 (-0.3522768E+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 = 843.30955000 -Hartree energ DENC = -2637.72875999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79055956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145061 eigenvalues EBANDS = -637.55930958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.53830861 eV energy without entropy = 0.53685799 energy(sigma->0) = 0.53782507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9667146E+02 (-0.9637424E+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 = 843.30955000 -Hartree energ DENC = -2637.72875999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79055956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02221514 eigenvalues EBANDS = -734.25153905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.13315634 eV energy without entropy = -96.15537148 energy(sigma->0) = -96.14056138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4191905E+01 (-0.4182439E+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 = 843.30955000 -Hartree energ DENC = -2637.72875999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79055956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02661497 eigenvalues EBANDS = -738.44784384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32506130 eV energy without entropy = -100.35167627 energy(sigma->0) = -100.33393296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8150990E-01 (-0.8148434E-01) number of electron 49.9999908 magnetization augmentation part 2.6769279 magnetization Broyden mixing: rms(total) = 0.22261E+01 rms(broyden)= 0.22250E+01 rms(prec ) = 0.27390E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2637.72875999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79055956 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02633574 eigenvalues EBANDS = -738.52907452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40657120 eV energy without entropy = -100.43290695 energy(sigma->0) = -100.41534979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8684640E+01 (-0.3138518E+01) number of electron 49.9999921 magnetization augmentation part 2.1123869 magnetization Broyden mixing: rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01 rms(prec ) = 0.13058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 1.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2741.42848154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57791454 PAW double counting = 3107.08127072 -3045.50368524 entropy T*S EENTRO = 0.02555345 eigenvalues EBANDS = -631.41920440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72193128 eV energy without entropy = -91.74748473 energy(sigma->0) = -91.73044910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8388225E+00 (-0.1798865E+00) number of electron 49.9999922 magnetization augmentation part 2.0261274 magnetization Broyden mixing: rms(total) = 0.48483E+00 rms(broyden)= 0.48476E+00 rms(prec ) = 0.59272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1329 1.3858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2767.77943773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67585143 PAW double counting = 4730.91740151 -4669.45010990 entropy T*S EENTRO = 0.02483704 eigenvalues EBANDS = -606.21635236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88310880 eV energy without entropy = -90.90794584 energy(sigma->0) = -90.89138781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3923822E+00 (-0.5559129E-01) number of electron 49.9999922 magnetization augmentation part 2.0478411 magnetization Broyden mixing: rms(total) = 0.16975E+00 rms(broyden)= 0.16974E+00 rms(prec ) = 0.23237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 2.1959 1.1014 1.1014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2783.10751078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93376848 PAW double counting = 5447.13368348 -5385.67121788 entropy T*S EENTRO = 0.02411759 eigenvalues EBANDS = -591.74826868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49072660 eV energy without entropy = -90.51484419 energy(sigma->0) = -90.49876580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9173955E-01 (-0.1341384E-01) number of electron 49.9999922 magnetization augmentation part 2.0516218 magnetization Broyden mixing: rms(total) = 0.43670E-01 rms(broyden)= 0.43648E-01 rms(prec ) = 0.88235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 2.3838 1.1076 1.1076 1.4945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2799.23090122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96924627 PAW double counting = 5753.15535621 -5691.74691072 entropy T*S EENTRO = 0.02385346 eigenvalues EBANDS = -576.51433225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39898705 eV energy without entropy = -90.42284051 energy(sigma->0) = -90.40693821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6231293E-02 (-0.4894816E-02) number of electron 49.9999922 magnetization augmentation part 2.0408628 magnetization Broyden mixing: rms(total) = 0.33763E-01 rms(broyden)= 0.33747E-01 rms(prec ) = 0.57987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 2.1928 2.1928 0.9163 1.1219 1.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2807.88604646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33896718 PAW double counting = 5789.25039031 -5727.85662681 entropy T*S EENTRO = 0.02342339 eigenvalues EBANDS = -568.20756457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39275576 eV energy without entropy = -90.41617915 energy(sigma->0) = -90.40056356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4400697E-02 (-0.8574443E-03) number of electron 49.9999922 magnetization augmentation part 2.0449584 magnetization Broyden mixing: rms(total) = 0.11715E-01 rms(broyden)= 0.11708E-01 rms(prec ) = 0.33177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 2.6554 2.1454 1.0499 1.0499 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2808.64183042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27051485 PAW double counting = 5732.74741235 -5671.31747297 entropy T*S EENTRO = 0.02342408 eigenvalues EBANDS = -567.42390554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39715646 eV energy without entropy = -90.42058054 energy(sigma->0) = -90.40496449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3160256E-02 (-0.5250592E-03) number of electron 49.9999922 magnetization augmentation part 2.0466944 magnetization Broyden mixing: rms(total) = 0.12259E-01 rms(broyden)= 0.12255E-01 rms(prec ) = 0.23624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 2.7353 2.7353 1.1902 1.1902 0.9841 1.0562 1.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2811.50959651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36331084 PAW double counting = 5737.18698284 -5675.74859167 entropy T*S EENTRO = 0.02329244 eigenvalues EBANDS = -564.66041585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40031671 eV energy without entropy = -90.42360915 energy(sigma->0) = -90.40808086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.4112070E-02 (-0.1694095E-03) number of electron 49.9999922 magnetization augmentation part 2.0458402 magnetization Broyden mixing: rms(total) = 0.86478E-02 rms(broyden)= 0.86458E-02 rms(prec ) = 0.14832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6713 3.4942 2.3346 2.3346 0.9428 1.0971 1.0971 1.0350 1.0350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2812.74571469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35752011 PAW double counting = 5718.49760441 -5657.05207593 entropy T*S EENTRO = 0.02313942 eigenvalues EBANDS = -563.42960331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40442878 eV energy without entropy = -90.42756821 energy(sigma->0) = -90.41214192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3133044E-02 (-0.1142116E-03) number of electron 49.9999922 magnetization augmentation part 2.0443250 magnetization Broyden mixing: rms(total) = 0.56654E-02 rms(broyden)= 0.56637E-02 rms(prec ) = 0.88316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7655 4.5572 2.4874 2.4874 1.1680 1.1680 1.1177 0.9069 0.9984 0.9984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.13969234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40536566 PAW double counting = 5736.04168241 -5674.59777694 entropy T*S EENTRO = 0.02305653 eigenvalues EBANDS = -562.08489835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40756183 eV energy without entropy = -90.43061836 energy(sigma->0) = -90.41524734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2210706E-02 (-0.3766328E-04) number of electron 49.9999922 magnetization augmentation part 2.0441426 magnetization Broyden mixing: rms(total) = 0.29558E-02 rms(broyden)= 0.29547E-02 rms(prec ) = 0.49214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8798 5.7406 2.7029 2.2630 1.8443 1.0396 1.0396 1.1287 1.1287 0.9554 0.9554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.48167482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40431261 PAW double counting = 5730.91708307 -5669.47398917 entropy T*S EENTRO = 0.02305806 eigenvalues EBANDS = -561.74326349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40977253 eV energy without entropy = -90.43283059 energy(sigma->0) = -90.41745855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1367779E-02 (-0.3427756E-04) number of electron 49.9999922 magnetization augmentation part 2.0454113 magnetization Broyden mixing: rms(total) = 0.25031E-02 rms(broyden)= 0.25012E-02 rms(prec ) = 0.36315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8969 5.9451 2.9273 2.5830 1.5842 1.5842 1.0531 1.0531 1.1369 1.1369 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.34314083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38826384 PAW double counting = 5726.58620456 -5665.14047902 entropy T*S EENTRO = 0.02306209 eigenvalues EBANDS = -561.86975215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41114031 eV energy without entropy = -90.43420240 energy(sigma->0) = -90.41882767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.7382369E-03 (-0.1309808E-04) number of electron 49.9999922 magnetization augmentation part 2.0450077 magnetization Broyden mixing: rms(total) = 0.10350E-02 rms(broyden)= 0.10342E-02 rms(prec ) = 0.14581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9192 6.3122 3.2274 2.3712 2.2991 1.7360 1.0541 1.0541 1.1301 1.1301 0.9911 0.9423 0.7830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.43714797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39154947 PAW double counting = 5730.46387598 -5669.01956713 entropy T*S EENTRO = 0.02304503 eigenvalues EBANDS = -561.77833512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41187855 eV energy without entropy = -90.43492358 energy(sigma->0) = -90.41956023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2317803E-03 (-0.5255548E-05) number of electron 49.9999922 magnetization augmentation part 2.0447614 magnetization Broyden mixing: rms(total) = 0.11435E-02 rms(broyden)= 0.11431E-02 rms(prec ) = 0.14858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 7.0029 3.7541 2.5591 2.2062 1.5070 1.0538 1.0538 0.9528 0.9528 1.1012 1.1012 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.40813100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38936469 PAW double counting = 5730.56307075 -5669.11889131 entropy T*S EENTRO = 0.02302558 eigenvalues EBANDS = -561.80525025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41211033 eV energy without entropy = -90.43513591 energy(sigma->0) = -90.41978552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6640886E-04 (-0.8209076E-06) number of electron 49.9999922 magnetization augmentation part 2.0448374 magnetization Broyden mixing: rms(total) = 0.51231E-03 rms(broyden)= 0.51221E-03 rms(prec ) = 0.71624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9589 7.2188 4.0268 2.5580 2.2519 1.0663 1.0663 1.3669 1.3148 1.3148 1.1578 1.1578 1.1047 0.9097 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.39427657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38858090 PAW double counting = 5730.08917607 -5668.64482397 entropy T*S EENTRO = 0.02302566 eigenvalues EBANDS = -561.81856003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41217674 eV energy without entropy = -90.43520240 energy(sigma->0) = -90.41985196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.7444890E-04 (-0.2585273E-05) number of electron 49.9999922 magnetization augmentation part 2.0450560 magnetization Broyden mixing: rms(total) = 0.65894E-03 rms(broyden)= 0.65818E-03 rms(prec ) = 0.84489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 7.4565 4.5132 2.7544 2.4985 1.8464 1.1628 1.1628 1.1069 1.1069 1.1272 1.1272 1.1617 0.9707 0.9490 0.8305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.37038438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38741829 PAW double counting = 5729.44042013 -5667.99577468 entropy T*S EENTRO = 0.02303195 eigenvalues EBANDS = -561.84166370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41225119 eV energy without entropy = -90.43528314 energy(sigma->0) = -90.41992851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2411036E-04 (-0.5136088E-06) number of electron 49.9999922 magnetization augmentation part 2.0449869 magnetization Broyden mixing: rms(total) = 0.19532E-03 rms(broyden)= 0.19516E-03 rms(prec ) = 0.25264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9572 7.6862 4.6900 2.8219 2.4260 1.9576 1.1752 1.1752 1.3468 1.0570 1.0570 1.1316 1.1316 0.9816 0.9816 0.8484 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.37860900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38811280 PAW double counting = 5730.05678820 -5668.61244081 entropy T*S EENTRO = 0.02302948 eigenvalues EBANDS = -561.83385718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41227530 eV energy without entropy = -90.43530478 energy(sigma->0) = -90.41995179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6156767E-05 (-0.3586326E-06) number of electron 49.9999922 magnetization augmentation part 2.0449869 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.30955000 -Hartree energ DENC = -2814.38153188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38829392 PAW double counting = 5730.09248262 -5668.64816926 entropy T*S EENTRO = 0.02302883 eigenvalues EBANDS = -561.83108688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41228145 eV energy without entropy = -90.43531028 energy(sigma->0) = -90.41995773 -------------------------------------------------------------------------------------------------------- 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 -79.7007 2 -79.6201 3 -79.6260 4 -79.6322 5 -93.1124 6 -93.0924 7 -92.9676 8 -92.7069 9 -39.6155 10 -39.6599 11 -39.6201 12 -39.6485 13 -39.5818 14 -39.6266 15 -39.7644 16 -39.5795 17 -39.6303 18 -44.0299 E-fermi : -5.7783 XC(G=0): -2.6712 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2014 2.00000 2 -23.9868 2.00000 3 -23.6304 2.00000 4 -23.3246 2.00000 5 -14.1264 2.00000 6 -13.3697 2.00000 7 -12.5651 2.00000 8 -11.6041 2.00000 9 -10.4670 2.00000 10 -9.7959 2.00000 11 -9.4517 2.00000 12 -9.1422 2.00000 13 -8.9834 2.00000 14 -8.7283 2.00000 15 -8.3199 2.00000 16 -8.0744 2.00000 17 -7.8875 2.00000 18 -7.6670 2.00000 19 -7.2284 2.00000 20 -6.8068 2.00000 21 -6.6697 2.00000 22 -6.4480 2.00002 23 -6.4054 2.00009 24 -6.0913 2.04939 25 -5.9261 1.94551 26 -0.1206 0.00000 27 0.1764 0.00000 28 0.5929 0.00000 29 0.6611 0.00000 30 0.6832 0.00000 31 1.0990 0.00000 32 1.4871 0.00000 33 1.5538 0.00000 34 1.6415 0.00000 35 1.6840 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2018 2.00000 2 -23.9874 2.00000 3 -23.6309 2.00000 4 -23.3250 2.00000 5 -14.1267 2.00000 6 -13.3699 2.00000 7 -12.5656 2.00000 8 -11.6048 2.00000 9 -10.4659 2.00000 10 -9.7969 2.00000 11 -9.4537 2.00000 12 -9.1414 2.00000 13 -8.9834 2.00000 14 -8.7293 2.00000 15 -8.3207 2.00000 16 -8.0746 2.00000 17 -7.8882 2.00000 18 -7.6672 2.00000 19 -7.2295 2.00000 20 -6.8082 2.00000 21 -6.6707 2.00000 22 -6.4508 2.00002 23 -6.4063 2.00008 24 -6.0851 2.05224 25 -5.9330 1.96604 26 0.0022 0.00000 27 0.2661 0.00000 28 0.5258 0.00000 29 0.6232 0.00000 30 0.7465 0.00000 31 0.9384 0.00000 32 1.1964 0.00000 33 1.4819 0.00000 34 1.6687 0.00000 35 1.7881 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.325E+02 0.152E+03 0.561E+02 0.331E+02 -.163E+03 -.628E+02 -.733E+00 0.113E+02 0.675E+01 0.611E-04 -.568E-03 -.236E-03 -.193E+02 -.425E+02 0.126E+03 0.455E+01 0.388E+02 -.138E+03 0.148E+02 0.365E+01 0.114E+02 -.307E-04 0.102E-04 -.662E-04 0.449E+02 0.791E+02 -.147E+03 -.388E+02 -.856E+02 0.162E+03 -.603E+01 0.654E+01 -.146E+02 -.381E-03 -.124E-03 0.228E-03 0.152E+01 -.180E+03 -.221E+02 0.269E+02 0.200E+03 0.387E+02 -.283E+02 -.197E+02 -.164E+02 -.182E-03 0.541E-03 -.925E-05 0.940E+02 0.144E+03 0.541E+01 -.964E+02 -.147E+03 -.546E+01 0.246E+01 0.274E+01 0.902E-01 -.120E-03 -.411E-04 0.143E-03 -.156E+03 0.671E+02 0.283E+02 0.160E+03 -.677E+02 -.282E+02 -.376E+01 0.692E+00 -.535E-01 -.828E-04 0.222E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4122814549 eV energy without entropy= -90.4353102837 energy(sigma->0) = -90.41995773 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.984 0.004 4.220 2 1.234 2.974 0.005 4.214 3 1.235 2.977 0.005 4.217 4 1.245 2.945 0.011 4.201 5 0.669 0.955 0.311 1.935 6 0.670 0.959 0.311 1.939 7 0.675 0.960 0.298 1.933 8 0.687 0.978 0.203 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 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 0.153 0.001 0.000 0.154 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.571 User time (sec): 157.771 System time (sec): 0.800 Elapsed time (sec): 158.688 Maximum memory used (kb): 884920. Average memory used (kb): N/A Minor page faults: 146051 Major page faults: 0 Voluntary context switches: 2554