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 08:13:17 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 0.463 0.259 0.480- 6 1.64 5 1.64 2 0.555 0.478 0.350- 6 1.64 8 1.65 3 0.322 0.370 0.682- 5 1.64 7 1.65 4 0.272 0.633 0.623- 18 0.97 7 1.65 5 0.327 0.249 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.511 0.733- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.332 0.120 0.644- 5 1.49 10 0.209 0.259 0.482- 5 1.49 11 0.663 0.251 0.327- 6 1.48 12 0.683 0.371 0.542- 6 1.49 13 0.107 0.494 0.747- 7 1.49 14 0.322 0.546 0.861- 7 1.49 15 0.407 0.681 0.307- 8 1.49 16 0.649 0.706 0.280- 8 1.49 17 0.553 0.687 0.501- 8 1.50 18 0.359 0.676 0.615- 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) 0.462780270 0.259403590 0.479553690 0.555083210 0.477770570 0.349657140 0.321828850 0.370086000 0.682333460 0.271524260 0.633444660 0.623148770 0.327261350 0.249355730 0.571296720 0.595744360 0.338440850 0.426147880 0.253948190 0.511479980 0.732917570 0.540125740 0.641363210 0.358871700 0.331594970 0.119976300 0.644213600 0.208657960 0.258548290 0.481731060 0.663099260 0.251298090 0.326879680 0.682774840 0.371490240 0.542400910 0.107152130 0.494173780 0.747412980 0.321503230 0.546399320 0.860894960 0.406611630 0.680688500 0.306744320 0.649078940 0.706100510 0.280304410 0.552794230 0.686778370 0.501420270 0.358522480 0.675719740 0.615128770 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) 0.46278027 0.25940359 0.47955369 0.55508321 0.47777057 0.34965714 0.32182885 0.37008600 0.68233346 0.27152426 0.63344466 0.62314877 0.32726135 0.24935573 0.57129672 0.59574436 0.33844085 0.42614788 0.25394819 0.51147998 0.73291757 0.54012574 0.64136321 0.35887170 0.33159497 0.11997630 0.64421360 0.20865796 0.25854829 0.48173106 0.66309926 0.25129809 0.32687968 0.68277484 0.37149024 0.54240091 0.10715213 0.49417378 0.74741298 0.32150323 0.54639932 0.86089496 0.40661163 0.68068850 0.30674432 0.64907894 0.70610051 0.28030441 0.55279423 0.68677837 0.50142027 0.35852248 0.67571974 0.61512877 position of ions in cartesian coordinates (Angst): 4.62780270 2.59403590 4.79553690 5.55083210 4.77770570 3.49657140 3.21828850 3.70086000 6.82333460 2.71524260 6.33444660 6.23148770 3.27261350 2.49355730 5.71296720 5.95744360 3.38440850 4.26147880 2.53948190 5.11479980 7.32917570 5.40125740 6.41363210 3.58871700 3.31594970 1.19976300 6.44213600 2.08657960 2.58548290 4.81731060 6.63099260 2.51298090 3.26879680 6.82774840 3.71490240 5.42400910 1.07152130 4.94173780 7.47412980 3.21503230 5.46399320 8.60894960 4.06611630 6.80688500 3.06744320 6.49078940 7.06100510 2.80304410 5.52794230 6.86778370 5.01420270 3.58522480 6.75719740 6.15128770 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4063 (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) : 0.3658606E+03 (-0.1430091E+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 = 837.65192391 -Hartree energ DENC = -2631.80442315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86390090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00169106 eigenvalues EBANDS = -272.57735625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.86055446 eV energy without entropy = 365.85886340 energy(sigma->0) = 365.85999077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3625557E+03 (-0.3493373E+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 = 837.65192391 -Hartree energ DENC = -2631.80442315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86390090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00253435 eigenvalues EBANDS = -635.13385462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30489938 eV energy without entropy = 3.30236503 energy(sigma->0) = 3.30405460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9881243E+02 (-0.9846590E+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 = 837.65192391 -Hartree energ DENC = -2631.80442315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86390090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02116198 eigenvalues EBANDS = -733.96491696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.50753532 eV energy without entropy = -95.52869730 energy(sigma->0) = -95.51458932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4742631E+01 (-0.4730404E+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 = 837.65192391 -Hartree energ DENC = -2631.80442315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86390090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03103790 eigenvalues EBANDS = -738.71742432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25016677 eV energy without entropy = -100.28120466 energy(sigma->0) = -100.26051273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9328313E-01 (-0.9323932E-01) number of electron 50.0000101 magnetization augmentation part 2.6724741 magnetization Broyden mixing: rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01 rms(prec ) = 0.27344E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2631.80442315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86390090 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03062703 eigenvalues EBANDS = -738.81029659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34344990 eV energy without entropy = -100.37407693 energy(sigma->0) = -100.35365891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8640481E+01 (-0.3100738E+01) number of electron 50.0000085 magnetization augmentation part 2.1095147 magnetization Broyden mixing: rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01 rms(prec ) = 0.13027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 1.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2734.93346353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63982411 PAW double counting = 3108.23451928 -3046.65127621 entropy T*S EENTRO = 0.02161692 eigenvalues EBANDS = -632.30126492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70296925 eV energy without entropy = -91.72458616 energy(sigma->0) = -91.71017488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8099304E+00 (-0.1832988E+00) number of electron 50.0000083 magnetization augmentation part 2.0224787 magnetization Broyden mixing: rms(total) = 0.48437E+00 rms(broyden)= 0.48431E+00 rms(prec ) = 0.58983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 1.1407 1.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2761.11122639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73269172 PAW double counting = 4739.06121760 -4677.58869470 entropy T*S EENTRO = 0.01988370 eigenvalues EBANDS = -607.29398586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89303883 eV energy without entropy = -90.91292252 energy(sigma->0) = -90.89966673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3780055E+00 (-0.5531457E-01) number of electron 50.0000084 magnetization augmentation part 2.0456447 magnetization Broyden mixing: rms(total) = 0.16819E+00 rms(broyden)= 0.16818E+00 rms(prec ) = 0.22776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2062 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2775.98878908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97021956 PAW double counting = 5454.65396986 -5393.18308711 entropy T*S EENTRO = 0.01889073 eigenvalues EBANDS = -593.27331237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51503330 eV energy without entropy = -90.53392403 energy(sigma->0) = -90.52133021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8378883E-01 (-0.1347486E-01) number of electron 50.0000084 magnetization augmentation part 2.0489252 magnetization Broyden mixing: rms(total) = 0.42455E-01 rms(broyden)= 0.42432E-01 rms(prec ) = 0.83799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 2.3889 1.1077 1.1077 1.5294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2791.91130146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00380680 PAW double counting = 5767.09943941 -5705.68432581 entropy T*S EENTRO = 0.01835803 eigenvalues EBANDS = -578.24429655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43124447 eV energy without entropy = -90.44960250 energy(sigma->0) = -90.43736381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4693163E-02 (-0.4670876E-02) number of electron 50.0000083 magnetization augmentation part 2.0377956 magnetization Broyden mixing: rms(total) = 0.31970E-01 rms(broyden)= 0.31956E-01 rms(prec ) = 0.53549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 2.2893 2.2893 0.9139 1.1204 1.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2800.70749358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37821222 PAW double counting = 5804.61463772 -5743.21387692 entropy T*S EENTRO = 0.01805931 eigenvalues EBANDS = -569.80316516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42655131 eV energy without entropy = -90.44461062 energy(sigma->0) = -90.43257108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3878652E-02 (-0.6860566E-03) number of electron 50.0000083 magnetization augmentation part 2.0404196 magnetization Broyden mixing: rms(total) = 0.13184E-01 rms(broyden)= 0.13182E-01 rms(prec ) = 0.31475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 2.6772 1.9489 1.0254 1.1863 1.2351 1.2351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2801.44170144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31721250 PAW double counting = 5750.25941951 -5688.82488545 entropy T*S EENTRO = 0.01774999 eigenvalues EBANDS = -569.04530018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43042996 eV energy without entropy = -90.44817995 energy(sigma->0) = -90.43634662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3634592E-02 (-0.7301728E-03) number of electron 50.0000083 magnetization augmentation part 2.0451686 magnetization Broyden mixing: rms(total) = 0.13591E-01 rms(broyden)= 0.13581E-01 rms(prec ) = 0.23415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5119 2.6071 2.6071 0.9551 1.1237 1.1237 1.0832 1.0832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2803.80589035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38663890 PAW double counting = 5748.79787913 -5687.35032961 entropy T*S EENTRO = 0.01736929 eigenvalues EBANDS = -566.76680702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43406455 eV energy without entropy = -90.45143385 energy(sigma->0) = -90.43985432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2475988E-02 (-0.1801488E-03) number of electron 50.0000083 magnetization augmentation part 2.0431883 magnetization Broyden mixing: rms(total) = 0.74847E-02 rms(broyden)= 0.74829E-02 rms(prec ) = 0.14520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6404 3.2855 2.5908 1.9726 0.9253 1.0855 1.0855 1.0892 1.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2804.72318613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37989228 PAW double counting = 5732.44151392 -5670.99330241 entropy T*S EENTRO = 0.01739839 eigenvalues EBANDS = -565.84593169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43654054 eV energy without entropy = -90.45393893 energy(sigma->0) = -90.44234000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3052473E-02 (-0.1342639E-03) number of electron 50.0000083 magnetization augmentation part 2.0419215 magnetization Broyden mixing: rms(total) = 0.63654E-02 rms(broyden)= 0.63624E-02 rms(prec ) = 0.96505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7088 4.3869 2.4136 2.4136 1.1419 1.1419 1.0576 0.8963 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.11608744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41293545 PAW double counting = 5740.95410956 -5679.50628891 entropy T*S EENTRO = 0.01727475 eigenvalues EBANDS = -564.48861154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43959301 eV energy without entropy = -90.45686776 energy(sigma->0) = -90.44535126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1859034E-02 (-0.3519515E-04) number of electron 50.0000083 magnetization augmentation part 2.0408826 magnetization Broyden mixing: rms(total) = 0.51020E-02 rms(broyden)= 0.51010E-02 rms(prec ) = 0.73355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7626 5.0849 2.6147 2.4031 1.0682 1.0682 1.3926 1.0738 1.0738 0.9234 0.9234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.66113810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42927484 PAW double counting = 5746.23031074 -5684.78547979 entropy T*S EENTRO = 0.01717261 eigenvalues EBANDS = -563.95866746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44145205 eV energy without entropy = -90.45862466 energy(sigma->0) = -90.44717625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1456749E-02 (-0.9518772E-04) number of electron 50.0000083 magnetization augmentation part 2.0430733 magnetization Broyden mixing: rms(total) = 0.36286E-02 rms(broyden)= 0.36234E-02 rms(prec ) = 0.50356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8740 6.0866 2.9828 2.5609 1.8535 1.0163 1.0163 1.1275 1.1275 1.0232 0.9483 0.8707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.56099541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41265224 PAW double counting = 5740.02772738 -5678.57810183 entropy T*S EENTRO = 0.01712189 eigenvalues EBANDS = -564.04838818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44290880 eV energy without entropy = -90.46003069 energy(sigma->0) = -90.44861609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7444042E-03 (-0.1271882E-04) number of electron 50.0000083 magnetization augmentation part 2.0430751 magnetization Broyden mixing: rms(total) = 0.30518E-02 rms(broyden)= 0.30516E-02 rms(prec ) = 0.38247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8826 6.5208 3.1050 2.4604 2.2322 1.0390 1.0390 1.1463 1.1463 1.0480 0.9799 0.9799 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.60748631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41120089 PAW double counting = 5741.41205618 -5679.96274052 entropy T*S EENTRO = 0.01714802 eigenvalues EBANDS = -564.00090657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44365320 eV energy without entropy = -90.46080122 energy(sigma->0) = -90.44936921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2992411E-03 (-0.1222569E-04) number of electron 50.0000083 magnetization augmentation part 2.0427677 magnetization Broyden mixing: rms(total) = 0.10502E-02 rms(broyden)= 0.10482E-02 rms(prec ) = 0.13897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 6.9874 3.5655 2.4573 2.4573 1.6767 1.0560 1.0560 1.1422 1.1422 0.9851 0.9851 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.57442915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40862337 PAW double counting = 5742.45914136 -5681.00950189 entropy T*S EENTRO = 0.01715081 eigenvalues EBANDS = -564.03201204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44395244 eV energy without entropy = -90.46110325 energy(sigma->0) = -90.44966938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1430506E-03 (-0.3863264E-05) number of electron 50.0000083 magnetization augmentation part 2.0422809 magnetization Broyden mixing: rms(total) = 0.80643E-03 rms(broyden)= 0.80567E-03 rms(prec ) = 0.99365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9378 7.2038 4.0269 2.6757 2.1807 1.9049 1.0429 1.0429 1.1303 1.1303 1.0850 1.0850 0.9704 0.8475 0.8034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.61211864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41153945 PAW double counting = 5744.71652139 -5683.26770183 entropy T*S EENTRO = 0.01714219 eigenvalues EBANDS = -563.99655316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44409549 eV energy without entropy = -90.46123768 energy(sigma->0) = -90.44980955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3407316E-04 (-0.3769805E-06) number of electron 50.0000083 magnetization augmentation part 2.0422263 magnetization Broyden mixing: rms(total) = 0.90101E-03 rms(broyden)= 0.90093E-03 rms(prec ) = 0.11081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9907 7.6732 4.2127 2.4289 2.4112 2.4112 1.5735 1.0646 1.0646 1.1307 1.1307 1.0722 1.0722 0.9178 0.8487 0.8487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.61918071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41211313 PAW double counting = 5744.62697726 -5683.17836148 entropy T*S EENTRO = 0.01715216 eigenvalues EBANDS = -563.98990504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44412957 eV energy without entropy = -90.46128173 energy(sigma->0) = -90.44984695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.3681297E-04 (-0.8062265E-06) number of electron 50.0000083 magnetization augmentation part 2.0422702 magnetization Broyden mixing: rms(total) = 0.45491E-03 rms(broyden)= 0.45479E-03 rms(prec ) = 0.58055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9429 7.6897 4.4041 2.8125 2.8125 2.1372 1.5843 1.0565 1.0565 1.0595 1.0595 1.0829 1.0829 0.9197 0.8090 0.8090 0.7114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.59878760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41125141 PAW double counting = 5743.10652960 -5681.65784369 entropy T*S EENTRO = 0.01715116 eigenvalues EBANDS = -564.00954235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44416638 eV energy without entropy = -90.46131753 energy(sigma->0) = -90.44988343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5710381E-05 (-0.7184627E-06) number of electron 50.0000083 magnetization augmentation part 2.0422702 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.65192391 -Hartree energ DENC = -2806.58948535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41070944 PAW double counting = 5742.89715465 -5681.44828209 entropy T*S EENTRO = 0.01714396 eigenvalues EBANDS = -564.01848781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44417209 eV energy without entropy = -90.46131605 energy(sigma->0) = -90.44988674 -------------------------------------------------------------------------------------------------------- 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 -79.7073 2 -79.7170 3 -79.6483 4 -79.6246 5 -93.1100 6 -93.1124 7 -92.9600 8 -92.8792 9 -39.6506 10 -39.6384 11 -39.6688 12 -39.6453 13 -39.6182 14 -39.5882 15 -39.8136 16 -39.8020 17 -39.9303 18 -43.9182 E-fermi : -5.8199 XC(G=0): -2.6581 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2117 2.00000 2 -24.0274 2.00000 3 -23.6806 2.00000 4 -23.3539 2.00000 5 -14.1243 2.00000 6 -13.3855 2.00000 7 -12.6543 2.00000 8 -11.6123 2.00000 9 -10.5973 2.00000 10 -9.7252 2.00000 11 -9.4675 2.00000 12 -9.2624 2.00000 13 -9.0528 2.00000 14 -8.6179 2.00000 15 -8.4610 2.00000 16 -8.2214 2.00000 17 -7.9242 2.00000 18 -7.7464 2.00000 19 -7.1586 2.00000 20 -6.8715 2.00000 21 -6.7338 2.00000 22 -6.5606 2.00000 23 -6.3514 2.00111 24 -6.2147 2.01737 25 -5.9804 1.98134 26 -0.0214 0.00000 27 0.0395 0.00000 28 0.5471 0.00000 29 0.6722 0.00000 30 0.7148 0.00000 31 1.0856 0.00000 32 1.3820 0.00000 33 1.5003 0.00000 34 1.6332 0.00000 35 1.6503 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2123 2.00000 2 -24.0279 2.00000 3 -23.6811 2.00000 4 -23.3543 2.00000 5 -14.1246 2.00000 6 -13.3858 2.00000 7 -12.6549 2.00000 8 -11.6126 2.00000 9 -10.5968 2.00000 10 -9.7251 2.00000 11 -9.4700 2.00000 12 -9.2627 2.00000 13 -9.0525 2.00000 14 -8.6183 2.00000 15 -8.4610 2.00000 16 -8.2210 2.00000 17 -7.9253 2.00000 18 -7.7472 2.00000 19 -7.1608 2.00000 20 -6.8731 2.00000 21 -6.7343 2.00000 22 -6.5617 2.00000 23 -6.3543 2.00104 24 -6.2086 2.01913 25 -5.9863 1.99557 26 0.0290 0.00000 27 0.1117 0.00000 28 0.5809 0.00000 29 0.6789 0.00000 30 0.7773 0.00000 31 0.9419 0.00000 32 1.2293 0.00000 33 1.4301 0.00000 34 1.6524 0.00000 35 1.6893 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 ----------------------------------------------------------------------------------------------- -.267E+02 0.161E+03 0.554E+02 0.271E+02 -.175E+03 -.629E+02 -.410E+00 0.138E+02 0.758E+01 -.367E-03 -.929E-03 0.301E-03 -.511E+02 -.343E+02 0.143E+03 0.461E+02 0.289E+02 -.160E+03 0.492E+01 0.543E+01 0.172E+02 0.645E-03 0.351E-03 -.920E-03 0.139E+02 0.624E+02 -.141E+03 -.193E+01 -.659E+02 0.153E+03 -.119E+02 0.358E+01 -.124E+02 -.196E-03 -.393E-03 0.320E-03 0.101E+03 -.160E+03 0.333E+02 -.134E+03 0.167E+03 -.514E+02 0.329E+02 -.674E+01 0.181E+02 -.161E-02 0.101E-02 -.172E-03 0.105E+03 0.136E+03 0.188E+01 -.107E+03 -.138E+03 -.209E+01 0.293E+01 0.236E+01 0.206E+00 -.544E-03 -.595E-03 0.286E-03 -.156E+03 0.667E+02 0.160E+02 0.160E+03 -.675E+02 -.154E+02 -.363E+01 0.874E+00 -.643E+00 0.675E-03 -.339E-03 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2.49356 5.71297 0.004311 0.018591 -0.002363 5.95744 3.38441 4.26148 0.021802 0.033889 -0.003645 2.53948 5.11480 7.32918 -0.004591 -0.052723 0.063506 5.40126 6.41363 3.58872 0.058654 -0.002910 0.016498 3.31595 1.19976 6.44214 0.002521 -0.013309 -0.000185 2.08658 2.58548 4.81731 -0.006482 -0.012837 -0.021810 6.63099 2.51298 3.26880 0.010389 -0.032737 0.009421 6.82775 3.71490 5.42401 0.033463 -0.013910 0.023913 1.07152 4.94174 7.47413 -0.001065 -0.005089 -0.001828 3.21503 5.46399 8.60895 -0.006900 -0.029393 0.022755 4.06612 6.80689 3.06744 -0.019844 0.036160 -0.028079 6.49079 7.06101 2.80304 -0.029090 0.005559 -0.013345 5.52794 6.86778 5.01420 -0.034434 -0.001697 0.015817 3.58522 6.75720 6.15129 0.064170 0.036772 -0.025286 ----------------------------------------------------------------------------------- total drift: 0.015313 -0.008686 0.000607 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4441720890 eV energy without entropy= -90.4613160506 energy(sigma->0) = -90.44988674 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.982 0.005 4.220 2 1.234 2.975 0.005 4.214 3 1.236 2.974 0.005 4.214 4 1.246 2.946 0.011 4.202 5 0.671 0.957 0.309 1.937 6 0.671 0.960 0.311 1.942 7 0.675 0.962 0.301 1.938 8 0.687 0.978 0.205 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 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): 158.721 User time (sec): 157.805 System time (sec): 0.916 Elapsed time (sec): 158.998 Maximum memory used (kb): 888004. Average memory used (kb): N/A Minor page faults: 176757 Major page faults: 0 Voluntary context switches: 3884