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 2024.09.19 23:45:31 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 08Apr2002 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 F 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.310 0.761 0.538- 6 1.59 4 1.59 5 1.59 3 1.84 2 0.315 0.387 0.530- 10 1.57 8 1.61 7 1.62 11 2.04 3 2.14 3 0.380 0.591 0.523- 9 1.44 1 1.84 2 2.14 4 0.317 0.846 0.404- 1 1.59 5 0.385 0.846 0.650- 1 1.59 6 0.159 0.738 0.579- 1 1.59 7 0.185 0.442 0.610- 2 1.62 8 0.347 0.264 0.627- 2 1.61 9 0.511 0.635 0.481- 3 1.44 10 0.259 0.324 0.398- 2 1.57 11 0.475 0.410 0.407- 12 1.64 2 2.04 12 0.583 0.328 0.501- 11 1.64 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) 0.310447590 0.761211760 0.538091370 0.314542590 0.387291780 0.529948190 0.379708930 0.591235050 0.522551400 0.317091600 0.845662800 0.403900270 0.384770670 0.846434760 0.650144220 0.159020700 0.738425770 0.579410320 0.184732350 0.441539210 0.609939090 0.346908530 0.263517570 0.627383680 0.510639310 0.635362330 0.481059450 0.258608430 0.324039910 0.397768690 0.475237490 0.409692640 0.406559690 0.582695530 0.328338210 0.500514360 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 ---------------------------------------------------------------------------------------- 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= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 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 = 2 1 9 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 = 627.1 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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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) 0.31044759 0.76121176 0.53809137 0.31454259 0.38729178 0.52994819 0.37970893 0.59123505 0.52255140 0.31709160 0.84566280 0.40390027 0.38477067 0.84643476 0.65014422 0.15902070 0.73842577 0.57941032 0.18473235 0.44153921 0.60993909 0.34690853 0.26351757 0.62738368 0.51063931 0.63536233 0.48105945 0.25860843 0.32403991 0.39776869 0.47523749 0.40969264 0.40655969 0.58269553 0.32833821 0.50051436 position of ions in cartesian coordinates (Angst): 3.10447590 7.61211760 5.38091370 3.14542590 3.87291780 5.29948190 3.79708930 5.91235050 5.22551400 3.17091600 8.45662800 4.03900270 3.84770670 8.46434760 6.50144220 1.59020700 7.38425770 5.79410320 1.84732350 4.41539210 6.09939090 3.46908530 2.63517570 6.27383680 5.10639310 6.35362330 4.81059450 2.58608430 3.24039910 3.97768690 4.75237490 4.09692640 4.06559690 5.82695530 3.28338210 5.00514360 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. 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 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2281 Maximum index for augmentation-charges 4057 (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 : 912 total energy-change (2. order) : 0.7872361E+03 (-0.2583533E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7228.83757958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63701972 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00434432 eigenvalues EBANDS = -445.54127172 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 787.23606084 eV energy without entropy = 787.23171651 energy(sigma->0) = 787.23461273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6825187E+03 (-0.6643277E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7228.83757958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63701972 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145099 eigenvalues EBANDS = -1128.05707215 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 104.71736708 eV energy without entropy = 104.71591609 energy(sigma->0) = 104.71688342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1623498E+03 (-0.1617589E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7228.83757958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63701972 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00930747 eigenvalues EBANDS = -1290.41469992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.63240421 eV energy without entropy = -57.64171168 energy(sigma->0) = -57.63550670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4902022E+01 (-0.4868593E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7228.83757958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63701972 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02707577 eigenvalues EBANDS = -1295.33449014 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.53442613 eV energy without entropy = -62.56150190 energy(sigma->0) = -62.54345139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.1118145E+00 (-0.1122387E+00) number of electron 76.0000050 magnetization augmentation part 11.8535910 magnetization Broyden mixing: rms(total) = 0.19045E+01 rms(broyden)= 0.18981E+01 rms(prec ) = 0.22090E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7228.83757958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63701972 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.04200502 eigenvalues EBANDS = -1295.46123393 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.64624067 eV energy without entropy = -62.68824569 energy(sigma->0) = -62.66024234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.2607047E+01 (-0.4151952E+01) number of electron 76.0000027 magnetization augmentation part 11.4497878 magnetization Broyden mixing: rms(total) = 0.16431E+01 rms(broyden)= 0.16377E+01 rms(prec ) = 0.22606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6076 0.6076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7314.62247050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44607729 PAW double counting = 6350.27830679 -6364.34428614 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1210.70060139 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.03919414 eV energy without entropy = -60.05079072 energy(sigma->0) = -60.04305967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 977 total energy-change (2. order) : 0.3186805E+00 (-0.6119252E+01) number of electron 76.0000052 magnetization augmentation part 10.9988541 magnetization Broyden mixing: rms(total) = 0.11938E+01 rms(broyden)= 0.11850E+01 rms(prec ) = 0.14733E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7995 1.3059 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7330.53488592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45884834 PAW double counting = 6807.66155253 -6821.78534320 entropy T*S EENTRO = 0.02259130 eigenvalues EBANDS = -1195.43545992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.72051365 eV energy without entropy = -59.74310495 energy(sigma->0) = -59.72804408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.1124708E+01 (-0.1415417E+00) number of electron 76.0000058 magnetization augmentation part 11.0032558 magnetization Broyden mixing: rms(total) = 0.80385E+00 rms(broyden)= 0.80330E+00 rms(prec ) = 0.10509E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9550 0.3606 0.7987 1.7058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7333.72888993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75901969 PAW double counting = 7669.56506147 -7682.57764840 entropy T*S EENTRO = 0.01175574 eigenvalues EBANDS = -1192.51728698 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.59580519 eV energy without entropy = -58.60756092 energy(sigma->0) = -58.59972377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.7096774E+00 (-0.1423938E+00) number of electron 76.0000049 magnetization augmentation part 11.0521319 magnetization Broyden mixing: rms(total) = 0.46529E+00 rms(broyden)= 0.46496E+00 rms(prec ) = 0.62087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 1.9597 0.9590 0.3405 0.5722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7333.95312411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90255958 PAW double counting = 8168.31528599 -8180.62792792 entropy T*S EENTRO = 0.03065076 eigenvalues EBANDS = -1192.44575530 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88612777 eV energy without entropy = -57.91677853 energy(sigma->0) = -57.89634469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.3542160E+00 (-0.6906610E+00) number of electron 76.0000027 magnetization augmentation part 11.3249361 magnetization Broyden mixing: rms(total) = 0.11958E+01 rms(broyden)= 0.11872E+01 rms(prec ) = 0.17127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8630 1.8374 1.1325 0.3043 0.5203 0.5203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7334.40641896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92898465 PAW double counting = 8374.26250327 -8386.28011625 entropy T*S EENTRO = 0.04518439 eigenvalues EBANDS = -1192.68266411 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.24034379 eV energy without entropy = -58.28552818 energy(sigma->0) = -58.25540525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.3502039E+00 (-0.1045806E+01) number of electron 76.0000054 magnetization augmentation part 11.0374052 magnetization Broyden mixing: rms(total) = 0.43862E+00 rms(broyden)= 0.42294E+00 rms(prec ) = 0.60048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 2.2524 1.5196 0.9949 0.4552 0.4552 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7335.94625312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05696883 PAW double counting = 8355.03378838 -8367.06662446 entropy T*S EENTRO = 0.01211948 eigenvalues EBANDS = -1190.87232218 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.89013984 eV energy without entropy = -57.90225932 energy(sigma->0) = -57.89417967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.3135092E-01 (-0.1556414E-01) number of electron 76.0000053 magnetization augmentation part 11.0565069 magnetization Broyden mixing: rms(total) = 0.32671E+00 rms(broyden)= 0.32631E+00 rms(prec ) = 0.46511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 2.4449 1.8341 1.0411 0.6942 0.4615 0.4615 0.2840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7336.58765453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04571667 PAW double counting = 8394.31195373 -8406.20723522 entropy T*S EENTRO = 0.03117867 eigenvalues EBANDS = -1190.40763330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.92149076 eV energy without entropy = -57.95266943 energy(sigma->0) = -57.93188365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 798 total energy-change (2. order) : 0.6424199E-01 (-0.1773167E-01) number of electron 76.0000049 magnetization augmentation part 11.0883710 magnetization Broyden mixing: rms(total) = 0.12362E+00 rms(broyden)= 0.12276E+00 rms(prec ) = 0.17465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 2.5063 1.8626 1.0394 0.2829 0.4885 0.4885 0.5444 0.5444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.11905000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08951524 PAW double counting = 8381.22931545 -8393.10148148 entropy T*S EENTRO = 0.04249577 eigenvalues EBANDS = -1189.89022697 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.85724877 eV energy without entropy = -57.89974454 energy(sigma->0) = -57.87141403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1389075E-01 (-0.3614375E-02) number of electron 76.0000047 magnetization augmentation part 11.1079507 magnetization Broyden mixing: rms(total) = 0.22157E-01 rms(broyden)= 0.17880E-01 rms(prec ) = 0.23100E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1078 2.5543 2.0741 1.0793 1.0793 1.1105 0.8598 0.4650 0.4650 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.08364153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.07748935 PAW double counting = 8374.60689792 -8386.46805872 entropy T*S EENTRO = 0.03481558 eigenvalues EBANDS = -1189.93082536 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.87113952 eV energy without entropy = -57.90595510 energy(sigma->0) = -57.88274471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1124854E-01 (-0.1125145E-03) number of electron 76.0000047 magnetization augmentation part 11.1088210 magnetization Broyden mixing: rms(total) = 0.62428E-02 rms(broyden)= 0.54556E-02 rms(prec ) = 0.93474E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.5191 2.2063 1.4864 0.8836 0.8836 0.9930 0.9930 0.4654 0.4654 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04163910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06914993 PAW double counting = 8362.02627112 -8373.87241974 entropy T*S EENTRO = 0.03369378 eigenvalues EBANDS = -1189.98962727 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88238805 eV energy without entropy = -57.91608183 energy(sigma->0) = -57.89361931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1657392E-02 (-0.1028225E-03) number of electron 76.0000047 magnetization augmentation part 11.1115936 magnetization Broyden mixing: rms(total) = 0.16237E-01 rms(broyden)= 0.16083E-01 rms(prec ) = 0.24258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1446 2.4072 2.4072 1.5257 1.3825 0.9052 0.9052 0.9314 0.9124 0.4653 0.4653 0.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.03978468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06765900 PAW double counting = 8360.68789321 -8372.53031389 entropy T*S EENTRO = 0.03240025 eigenvalues EBANDS = -1189.99408257 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88404544 eV energy without entropy = -57.91644570 energy(sigma->0) = -57.89484553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.9371684E-03 (-0.3228893E-04) number of electron 76.0000047 magnetization augmentation part 11.1128979 magnetization Broyden mixing: rms(total) = 0.25258E-01 rms(broyden)= 0.25228E-01 rms(prec ) = 0.36750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 2.4611 2.4611 1.6933 1.3319 0.2833 0.4653 0.4653 0.9403 0.9403 1.0316 1.0316 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04103629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06612724 PAW double counting = 8359.56625511 -8371.40778532 entropy T*S EENTRO = 0.03188338 eigenvalues EBANDS = -1189.99260996 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88498261 eV energy without entropy = -57.91686599 energy(sigma->0) = -57.89561041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.2660367E-03 (-0.5262941E-04) number of electron 76.0000047 magnetization augmentation part 11.1103714 magnetization Broyden mixing: rms(total) = 0.10810E-01 rms(broyden)= 0.10750E-01 rms(prec ) = 0.15713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 3.0054 2.6382 1.7443 1.7443 1.3388 0.2833 0.4654 0.4654 0.9192 0.9192 1.0415 0.8291 0.8291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.03475533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06471725 PAW double counting = 8359.17518645 -8371.01664087 entropy T*S EENTRO = 0.03278728 eigenvalues EBANDS = -1189.99872666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88524865 eV energy without entropy = -57.91803593 energy(sigma->0) = -57.89617774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.8464268E-03 (-0.1465204E-04) number of electron 76.0000047 magnetization augmentation part 11.1093948 magnetization Broyden mixing: rms(total) = 0.53962E-02 rms(broyden)= 0.53456E-02 rms(prec ) = 0.77224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 3.5763 2.4067 1.9613 1.9613 0.2833 0.4654 0.4654 0.9479 0.9479 1.2600 1.2600 0.9070 0.9070 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04221275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06379583 PAW double counting = 8358.76197937 -8370.60482588 entropy T*S EENTRO = 0.03319264 eigenvalues EBANDS = -1189.99020751 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88609508 eV energy without entropy = -57.91928771 energy(sigma->0) = -57.89715929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.3065144E-03 (-0.5916879E-04) number of electron 76.0000047 magnetization augmentation part 11.1065269 magnetization Broyden mixing: rms(total) = 0.10775E-01 rms(broyden)= 0.10655E-01 rms(prec ) = 0.15433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 4.5301 2.4733 2.4733 1.9034 1.4644 0.2833 0.4654 0.4654 0.9196 0.9196 1.0663 1.0663 0.9756 0.7991 0.7991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.05435981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06407910 PAW double counting = 8359.32288617 -8371.16721375 entropy T*S EENTRO = 0.03416322 eigenvalues EBANDS = -1189.97813974 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88640159 eV energy without entropy = -57.92056481 energy(sigma->0) = -57.89778933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.8354801E-04 (-0.1014563E-03) number of electron 76.0000047 magnetization augmentation part 11.1103269 magnetization Broyden mixing: rms(total) = 0.10638E-01 rms(broyden)= 0.10510E-01 rms(prec ) = 0.15153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 4.8228 2.4041 2.4041 1.8601 1.8601 0.2833 0.4654 0.4654 0.9433 0.9433 0.9854 0.9854 1.0574 0.8659 0.8659 0.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04105127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06324101 PAW double counting = 8360.01825929 -8371.86292486 entropy T*S EENTRO = 0.03294730 eigenvalues EBANDS = -1189.98913984 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88648514 eV energy without entropy = -57.91943244 energy(sigma->0) = -57.89746757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.8098214E-05 (-0.3558450E-04) number of electron 76.0000047 magnetization augmentation part 11.1081354 magnetization Broyden mixing: rms(total) = 0.21163E-02 rms(broyden)= 0.19472E-02 rms(prec ) = 0.28360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4849 6.3877 2.7319 2.3268 2.0677 2.0677 0.2833 0.4654 0.4654 1.1853 1.1853 0.9656 0.9656 0.9649 0.9649 0.8687 0.8430 0.5046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04188204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06323538 PAW double counting = 8359.97058169 -8371.81498025 entropy T*S EENTRO = 0.03364519 eigenvalues EBANDS = -1189.98927643 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88649324 eV energy without entropy = -57.92013843 energy(sigma->0) = -57.89770830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 572 total energy-change (2. order) :-0.6810215E-04 (-0.1128381E-05) number of electron 76.0000047 magnetization augmentation part 11.1084728 magnetization Broyden mixing: rms(total) = 0.23708E-03 rms(broyden)= 0.23682E-03 rms(prec ) = 0.34682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 6.8516 2.9193 2.4085 2.0644 2.0644 1.7194 0.2833 0.4654 0.4654 0.9599 0.9599 1.0332 1.0332 0.9875 0.9875 0.9577 0.8021 0.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04155252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06314419 PAW double counting = 8360.04671377 -8371.89106907 entropy T*S EENTRO = 0.03353329 eigenvalues EBANDS = -1189.98951423 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88656134 eV energy without entropy = -57.92009463 energy(sigma->0) = -57.89773910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.2759789E-04 (-0.2057432E-06) number of electron 76.0000047 magnetization augmentation part 11.1085121 magnetization Broyden mixing: rms(total) = 0.13488E-03 rms(broyden)= 0.13300E-03 rms(prec ) = 0.21239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5674 7.3194 3.0464 2.5396 2.5396 1.9015 1.9015 0.2833 0.4654 0.4654 0.9697 0.9697 0.9433 0.9433 1.2149 1.1370 0.9034 0.9034 0.8258 0.5083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04244216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06312369 PAW double counting = 8360.00244722 -8371.84662773 entropy T*S EENTRO = 0.03351413 eigenvalues EBANDS = -1189.98878731 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88658894 eV energy without entropy = -57.92010306 energy(sigma->0) = -57.89776031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.1333713E-04 (-0.1599483E-06) number of electron 76.0000047 magnetization augmentation part 11.1083926 magnetization Broyden mixing: rms(total) = 0.52971E-03 rms(broyden)= 0.52681E-03 rms(prec ) = 0.75686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5980 7.5380 3.6668 2.4168 2.3474 2.3474 1.8747 0.2833 0.4654 0.4654 1.2482 1.2482 0.9717 0.9717 0.9595 0.9595 1.0714 0.9067 0.9067 0.8010 0.5099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04430395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06319639 PAW double counting = 8359.91250361 -8371.75668354 entropy T*S EENTRO = 0.03354836 eigenvalues EBANDS = -1189.98704638 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88660227 eV energy without entropy = -57.92015063 energy(sigma->0) = -57.89778506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.4147435E-05 (-0.1166945E-06) number of electron 76.0000047 magnetization augmentation part 11.1083926 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1714.15967944 -Hartree energ DENC = -7337.04436437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06318376 PAW double counting = 8359.94375899 -8371.78800172 entropy T*S EENTRO = 0.03351842 eigenvalues EBANDS = -1189.98688472 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.88660642 eV energy without entropy = -57.92012484 energy(sigma->0) = -57.89777923 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.2667 2 -96.5627 3 -76.2597 4 -86.0808 5 -86.0379 6 -85.9592 7 -85.4092 8 -85.5969 9 -87.0084 10 -85.6496 11 -86.8354 12 -85.4809 E-fermi : -6.8141 XC(G=0): -2.2042 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.3549 2.00000 2 -30.7595 2.00000 3 -30.6353 2.00000 4 -30.1838 2.00000 5 -29.9812 2.00000 6 -29.9428 2.00000 7 -29.5879 2.00000 8 -29.2720 2.00000 9 -27.2285 2.00000 10 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0.322E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.10448 7.61212 5.38091 -0.283506 -0.659616 0.218196 3.14543 3.87292 5.29948 0.262483 1.076158 0.268641 3.79709 5.91235 5.22551 -0.326174 0.273161 0.032368 3.17092 8.45663 4.03900 0.128775 -0.406641 0.090665 3.84771 8.46435 6.50144 -0.034215 -0.476506 -0.254541 1.59021 7.38426 5.79410 0.146035 0.066593 -0.042212 1.84732 4.41539 6.09939 0.493989 0.428758 -0.439884 3.46909 2.63518 6.27384 0.880452 0.873592 -0.449910 5.10639 6.35362 4.81059 -0.411526 -0.454876 0.436580 2.58608 3.24040 3.97769 -0.746940 -0.073410 -0.701638 4.75237 4.09693 4.06560 -0.883880 -0.262882 0.621256 5.82696 3.28338 5.00514 0.774509 -0.384332 0.220479 ----------------------------------------------------------------------------------- total drift: -0.012307 0.025525 0.000587 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -57.8866064216 eV energy without entropy= -57.9201248391 energy(sigma->0) = -57.89777923 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.621 0.914 0.474 2.009 2 0.596 0.832 0.436 1.864 3 1.027 1.884 0.019 2.930 4 1.476 3.742 0.006 5.224 5 1.476 3.739 0.006 5.222 6 1.476 3.744 0.006 5.227 7 1.476 3.738 0.006 5.220 8 1.477 3.733 0.006 5.216 9 1.496 3.625 0.010 5.131 10 1.476 3.757 0.007 5.240 11 1.508 3.571 0.005 5.084 12 1.508 3.540 0.003 5.052 -------------------------------------------------- tot 15.61 36.82 0.98 53.42 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 196.786 User time (sec): 195.802 System time (sec): 0.984 Elapsed time (sec): 197.200 Maximum memory used (kb): 916856. Average memory used (kb): N/A Minor page faults: 165724 Major page faults: 0 Voluntary context switches: 5175