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 2024.09.20 01:02:27 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 0.305 0.747 0.541- 6 1.59 5 1.59 4 1.59 3 1.77 2 0.307 0.412 0.527- 10 1.59 8 1.60 7 1.60 3 1.81 11 2.11 3 0.368 0.583 0.526- 9 1.44 1 1.77 2 1.81 4 0.321 0.826 0.404- 1 1.59 5 0.388 0.828 0.649- 1 1.59 6 0.152 0.737 0.582- 1 1.59 7 0.176 0.457 0.608- 2 1.60 8 0.373 0.299 0.618- 2 1.60 9 0.502 0.620 0.490- 3 1.44 10 0.252 0.343 0.395- 2 1.59 11 0.483 0.392 0.413- 12 1.54 2 2.11 12 0.597 0.329 0.495- 11 1.54 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) 0.304869280 0.746971750 0.540881260 0.306731470 0.412139420 0.527363210 0.368304720 0.582751660 0.525775020 0.321328820 0.826057840 0.403624970 0.387840710 0.828219930 0.649426450 0.151778940 0.736542330 0.581703620 0.176130840 0.457327230 0.607776130 0.373208690 0.299160540 0.618351420 0.502460480 0.620353500 0.490019920 0.251576420 0.342832110 0.394869610 0.483042810 0.391827780 0.412934110 0.597130560 0.328567720 0.494545010 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) 0.30486928 0.74697175 0.54088126 0.30673147 0.41213942 0.52736321 0.36830472 0.58275166 0.52577502 0.32132882 0.82605784 0.40362497 0.38784071 0.82821993 0.64942645 0.15177894 0.73654233 0.58170362 0.17613084 0.45732723 0.60777613 0.37320869 0.29916054 0.61835142 0.50246048 0.62035350 0.49001992 0.25157642 0.34283211 0.39486961 0.48304281 0.39182778 0.41293411 0.59713056 0.32856772 0.49454501 position of ions in cartesian coordinates (Angst): 3.04869280 7.46971750 5.40881260 3.06731470 4.12139420 5.27363210 3.68304720 5.82751660 5.25775020 3.21328820 8.26057840 4.03624970 3.87840710 8.28219930 6.49426450 1.51778940 7.36542330 5.81703620 1.76130840 4.57327230 6.07776130 3.73208690 2.99160540 6.18351420 5.02460480 6.20353500 4.90019920 2.51576420 3.42832110 3.94869610 4.83042810 3.91827780 4.12934110 5.97130560 3.28567720 4.94545010 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2273 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8076081E+03 (-0.2573645E+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 = 1902.51038287 -Hartree energ DENC = -7408.41069395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41708651 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00183425 eigenvalues EBANDS = -434.72435875 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 807.60811959 eV energy without entropy = 807.60628534 energy(sigma->0) = 807.60750817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.7000129E+03 (-0.6817757E+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 = 1902.51038287 -Hartree energ DENC = -7408.41069395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41708651 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145176 eigenvalues EBANDS = -1134.73684320 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.59525265 eV energy without entropy = 107.59380089 energy(sigma->0) = 107.59476873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.1667688E+03 (-0.1662978E+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 = 1902.51038287 -Hartree energ DENC = -7408.41069395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41708651 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01038219 eigenvalues EBANDS = -1301.51457222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.17354595 eV energy without entropy = -59.18392814 energy(sigma->0) = -59.17700668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5069475E+01 (-0.5036284E+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 = 1902.51038287 -Hartree energ DENC = -7408.41069395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41708651 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159617 eigenvalues EBANDS = -1306.58526141 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.24302115 eV energy without entropy = -64.25461732 energy(sigma->0) = -64.24688654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.6748135E-01 (-0.6736059E-01) number of electron 76.0000102 magnetization augmentation part 11.8403289 magnetization Broyden mixing: rms(total) = 0.20140E+01 rms(broyden)= 0.20058E+01 rms(prec ) = 0.23177E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7408.41069395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41708651 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159621 eigenvalues EBANDS = -1306.65274281 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.31050251 eV energy without entropy = -64.32209872 energy(sigma->0) = -64.31436791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.4572092E+01 (-0.2543935E+01) number of electron 76.0000078 magnetization augmentation part 11.4891502 magnetization Broyden mixing: rms(total) = 0.17029E+01 rms(broyden)= 0.16964E+01 rms(prec ) = 0.23493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6132 0.6132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7491.65971587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09091341 PAW double counting = 6436.31808293 -6450.31108272 entropy T*S EENTRO = 0.04626156 eigenvalues EBANDS = -1222.46575671 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73841074 eV energy without entropy = -59.78467230 energy(sigma->0) = -59.75383126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.1031333E+01 (-0.8302890E+01) number of electron 76.0000099 magnetization augmentation part 11.0603018 magnetization Broyden mixing: rms(total) = 0.10780E+01 rms(broyden)= 0.10689E+01 rms(prec ) = 0.12683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8520 1.3773 0.3267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7508.82856922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19914814 PAW double counting = 6931.44998149 -6945.57799660 entropy T*S EENTRO = 0.01979332 eigenvalues EBANDS = -1207.27498771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.76974392 eV energy without entropy = -60.78953724 energy(sigma->0) = -60.77634169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.7179369E+00 (-0.9516242E-01) number of electron 76.0000100 magnetization augmentation part 11.0604851 magnetization Broyden mixing: rms(total) = 0.69250E+00 rms(broyden)= 0.69198E+00 rms(prec ) = 0.88675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0643 0.3862 0.9356 1.8711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7513.58499182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61943162 PAW double counting = 7975.43954186 -7988.49603586 entropy T*S EENTRO = 0.01758706 eigenvalues EBANDS = -1203.29022655 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.05180702 eV energy without entropy = -60.06939409 energy(sigma->0) = -60.05766938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6966398E+00 (-0.1028777E+00) number of electron 76.0000098 magnetization augmentation part 11.0797529 magnetization Broyden mixing: rms(total) = 0.40004E+00 rms(broyden)= 0.39987E+00 rms(prec ) = 0.55030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 2.0560 0.3677 0.9667 0.7281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7515.90212918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88786014 PAW double counting = 8640.00011665 -8652.28462829 entropy T*S EENTRO = 0.01159824 eigenvalues EBANDS = -1201.31087145 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.35516723 eV energy without entropy = -59.36676547 energy(sigma->0) = -59.35903331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2167588E+00 (-0.3339284E-01) number of electron 76.0000098 magnetization augmentation part 11.0875294 magnetization Broyden mixing: rms(total) = 0.26822E+00 rms(broyden)= 0.26810E+00 rms(prec ) = 0.38377E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 2.0934 0.3783 0.9369 0.9369 0.5974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7516.18541574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89813958 PAW double counting = 8753.64334093 -8765.76154114 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -1200.98741498 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.13840843 eV energy without entropy = -59.15000468 energy(sigma->0) = -59.14227385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.8389304E-01 (-0.8330781E-02) number of electron 76.0000097 magnetization augmentation part 11.1011960 magnetization Broyden mixing: rms(total) = 0.20353E+00 rms(broyden)= 0.20349E+00 rms(prec ) = 0.29568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 2.2392 2.2392 1.3063 0.3743 0.8569 0.6681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7515.86968957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87180608 PAW double counting = 8750.59986592 -8762.66633694 entropy T*S EENTRO = 0.01171566 eigenvalues EBANDS = -1201.24476321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05451540 eV energy without entropy = -59.06623105 energy(sigma->0) = -59.05842062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.1882313E+00 (-0.3530575E+00) number of electron 76.0000080 magnetization augmentation part 11.3475638 magnetization Broyden mixing: rms(total) = 0.11753E+01 rms(broyden)= 0.11677E+01 rms(prec ) = 0.16813E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 2.1200 2.1200 1.0840 1.0840 0.6024 0.3790 0.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7516.68975960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88436610 PAW double counting = 8713.78078966 -8725.83771294 entropy T*S EENTRO = -0.00499749 eigenvalues EBANDS = -1200.61831905 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24274666 eV energy without entropy = -59.23774917 energy(sigma->0) = -59.24108083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.3747844E+00 (-0.5515596E+00) number of electron 76.0000097 magnetization augmentation part 11.1123662 magnetization Broyden mixing: rms(total) = 0.18494E+00 rms(broyden)= 0.15331E+00 rms(prec ) = 0.22411E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 2.3024 2.3024 1.0990 1.0145 0.7702 0.6755 0.3796 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7517.21490147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00042407 PAW double counting = 8713.50402067 -8725.57535460 entropy T*S EENTRO = 0.03060303 eigenvalues EBANDS = -1199.85564061 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.86796224 eV energy without entropy = -58.89856528 energy(sigma->0) = -58.87816326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 786 total energy-change (2. order) :-0.1381281E+00 (-0.4788615E-02) number of electron 76.0000097 magnetization augmentation part 11.1182516 magnetization Broyden mixing: rms(total) = 0.11848E+00 rms(broyden)= 0.11722E+00 rms(prec ) = 0.16910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 2.2925 1.8191 1.2539 1.2539 0.9180 0.6699 0.6699 0.3798 0.2349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7517.85903843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93959473 PAW double counting = 8726.99630518 -8739.04845660 entropy T*S EENTRO = 0.04647742 eigenvalues EBANDS = -1199.32385928 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00609033 eV energy without entropy = -59.05256775 energy(sigma->0) = -59.02158280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.3290773E-03 (-0.3266575E-03) number of electron 76.0000097 magnetization augmentation part 11.1151788 magnetization Broyden mixing: rms(total) = 0.11813E+00 rms(broyden)= 0.11806E+00 rms(prec ) = 0.17340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 2.5154 1.8625 1.8625 1.0953 1.0953 0.9902 0.6855 0.6855 0.3796 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7518.09686864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95056485 PAW double counting = 8738.52603637 -8750.56306021 entropy T*S EENTRO = 0.04685579 eigenvalues EBANDS = -1199.11217606 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00576125 eV energy without entropy = -59.05261704 energy(sigma->0) = -59.02137984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 962 total energy-change (2. order) : 0.6311872E-02 (-0.5575205E-03) number of electron 76.0000096 magnetization augmentation part 11.1212167 magnetization Broyden mixing: rms(total) = 0.81220E-01 rms(broyden)= 0.81173E-01 rms(prec ) = 0.11912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.9971 2.5972 1.3552 1.3552 1.2150 1.2150 0.3797 0.7285 0.7285 0.6532 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7518.40466028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95836569 PAW double counting = 8744.94423882 -8756.96760942 entropy T*S EENTRO = 0.04147513 eigenvalues EBANDS = -1198.81414597 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.99944938 eV energy without entropy = -59.04092451 energy(sigma->0) = -59.01327442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1036 total energy-change (2. order) :-0.3473556E-03 (-0.2086145E-02) number of electron 76.0000095 magnetization augmentation part 11.1377491 magnetization Broyden mixing: rms(total) = 0.12802E-01 rms(broyden)= 0.86705E-02 rms(prec ) = 0.12800E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 3.6017 2.4261 1.5224 1.5224 1.0579 1.0579 1.0620 0.9042 0.3797 0.6862 0.6862 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7518.70918894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95652663 PAW double counting = 8738.02234864 -8750.03585598 entropy T*S EENTRO = 0.02717418 eigenvalues EBANDS = -1198.50368791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.99979673 eV energy without entropy = -59.02697091 energy(sigma->0) = -59.00885479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.4815713E-02 (-0.8807269E-04) number of electron 76.0000095 magnetization augmentation part 11.1354125 magnetization Broyden mixing: rms(total) = 0.50858E-02 rms(broyden)= 0.50552E-02 rms(prec ) = 0.76147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 3.3109 2.5814 1.8317 1.4900 1.4900 1.0298 1.0298 0.3797 0.8130 0.8130 0.7059 0.7059 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7518.85399427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95676743 PAW double counting = 8738.54264265 -8750.55407923 entropy T*S EENTRO = 0.02914318 eigenvalues EBANDS = -1198.36797887 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00461244 eV energy without entropy = -59.03375562 energy(sigma->0) = -59.01432684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.3196389E-03 (-0.7171061E-05) number of electron 76.0000095 magnetization augmentation part 11.1360612 magnetization Broyden mixing: rms(total) = 0.13140E-02 rms(broyden)= 0.11991E-02 rms(prec ) = 0.22930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 3.8183 2.6612 2.0686 1.4771 1.4771 1.3284 0.9598 0.9598 0.3797 0.8346 0.8012 0.7107 0.7107 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7518.92319434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95768522 PAW double counting = 8738.77935181 -8750.79366353 entropy T*S EENTRO = 0.02859184 eigenvalues EBANDS = -1198.29658973 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00493208 eV energy without entropy = -59.03352392 energy(sigma->0) = -59.01446270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.3954638E-03 (-0.4486174E-05) number of electron 76.0000095 magnetization augmentation part 11.1363158 magnetization Broyden mixing: rms(total) = 0.92206E-03 rms(broyden)= 0.90917E-03 rms(prec ) = 0.13842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 3.5967 2.7045 2.2844 1.5535 1.5535 1.3481 0.9948 0.9948 0.9914 0.3797 0.7926 0.7926 0.6988 0.6988 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7519.03168024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95703710 PAW double counting = 8738.54468324 -8750.56027739 entropy T*S EENTRO = 0.02860841 eigenvalues EBANDS = -1198.18658534 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00532755 eV energy without entropy = -59.03393596 energy(sigma->0) = -59.01486368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.9823999E-04 (-0.4489127E-05) number of electron 76.0000095 magnetization augmentation part 11.1355062 magnetization Broyden mixing: rms(total) = 0.45990E-02 rms(broyden)= 0.45827E-02 rms(prec ) = 0.66860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 4.2635 3.0218 2.4986 1.7959 1.7959 1.2868 1.2868 1.2022 0.9614 0.9614 0.3797 0.7937 0.7937 0.6950 0.6950 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7519.06247267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95755257 PAW double counting = 8739.15431095 -8751.17015299 entropy T*S EENTRO = 0.02924989 eigenvalues EBANDS = -1198.15680021 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00542579 eV energy without entropy = -59.03467568 energy(sigma->0) = -59.01517575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.9818559E-04 (-0.6301498E-05) number of electron 76.0000095 magnetization augmentation part 11.1363028 magnetization Broyden mixing: rms(total) = 0.55681E-03 rms(broyden)= 0.38701E-03 rms(prec ) = 0.58068E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 5.1516 2.8537 2.5139 2.1108 1.4780 1.4780 1.3103 1.1645 0.9797 0.9797 0.3797 0.8864 0.6971 0.6971 0.7984 0.7984 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7519.12568919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95807073 PAW double counting = 8739.70692308 -8751.72285749 entropy T*S EENTRO = 0.02850583 eigenvalues EBANDS = -1198.09336361 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00552397 eV energy without entropy = -59.03402981 energy(sigma->0) = -59.01502592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 526 total energy-change (2. order) :-0.4020690E-04 (-0.5330002E-06) number of electron 76.0000095 magnetization augmentation part 11.1365088 magnetization Broyden mixing: rms(total) = 0.14047E-02 rms(broyden)= 0.13917E-02 rms(prec ) = 0.20352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 6.2242 2.9595 2.5313 2.5313 1.6215 1.6215 1.2879 1.2879 0.9682 0.9682 1.0776 1.0776 0.3797 0.7955 0.7955 0.6963 0.6963 0.2345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7519.13921383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95805385 PAW double counting = 8739.36628891 -8751.38224303 entropy T*S EENTRO = 0.02833152 eigenvalues EBANDS = -1198.07966826 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00556418 eV energy without entropy = -59.03389570 energy(sigma->0) = -59.01500802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.3346386E-04 (-0.7911943E-06) number of electron 76.0000095 magnetization augmentation part 11.1362485 magnetization Broyden mixing: rms(total) = 0.29607E-03 rms(broyden)= 0.26969E-03 rms(prec ) = 0.38182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 6.5877 3.3057 2.5782 2.0257 2.0257 1.5534 1.5534 1.2344 1.2344 0.2345 0.3797 0.9681 0.9681 1.0231 1.0231 0.7977 0.7977 0.6960 0.6960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7519.14629453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95786493 PAW double counting = 8739.23391880 -8751.24958816 entropy T*S EENTRO = 0.02857818 eigenvalues EBANDS = -1198.07296352 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00559764 eV energy without entropy = -59.03417582 energy(sigma->0) = -59.01512370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.1188054E-04 (-0.9470379E-07) number of electron 76.0000095 magnetization augmentation part 11.1363110 magnetization Broyden mixing: rms(total) = 0.17195E-03 rms(broyden)= 0.17134E-03 rms(prec ) = 0.25407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6517 7.2082 3.6984 2.6370 2.6370 2.2861 1.6297 1.6297 1.3711 1.3711 0.2345 0.3797 0.9706 0.9706 1.0252 1.0252 0.9752 0.7970 0.7970 0.6958 0.6958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7519.15014264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95795861 PAW double counting = 8739.34814083 -8751.36376477 entropy T*S EENTRO = 0.02851892 eigenvalues EBANDS = -1198.06920714 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00560952 eV energy without entropy = -59.03412844 energy(sigma->0) = -59.01511583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.9093897E-05 (-0.7806241E-07) number of electron 76.0000095 magnetization augmentation part 11.1363110 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1902.51038287 -Hartree energ DENC = -7519.15352211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95803433 PAW double counting = 8739.36935996 -8751.38494553 entropy T*S EENTRO = 0.02855203 eigenvalues EBANDS = -1198.06598395 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.00561862 eV energy without entropy = -59.03417064 energy(sigma->0) = -59.01513596 -------------------------------------------------------------------------------------------------------- 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 -96.0222 2 -95.9541 3 -75.8767 4 -85.8007 5 -85.8355 6 -85.9012 7 -85.4092 8 -85.4569 9 -86.7206 10 -85.6091 11 -87.6021 12 -86.6654 E-fermi : -6.8382 XC(G=0): -2.1768 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0530 2.00000 2 -31.1341 2.00000 3 -30.4460 2.00000 4 -30.1686 2.00000 5 -29.8429 2.00000 6 -29.7380 2.00000 7 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-0.03379 -0.29381 Local -4498.72354 -7690.48253 -503.31529 533.76375 -164.80125 643.31021 n-local -302.63003 -307.67529 -309.83906 -2.17075 -2.12134 3.57078 augment 145.13426 154.93330 151.94344 2.11729 2.62690 -3.02605 Kinetic 1585.33179 1641.83459 1638.27645 7.67890 12.49753 -9.47287 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.9102612 -14.6051787 -11.5296108 -1.1068621 0.3384828 -0.1996408 in kB -15.8779958 -23.4000862 -18.4724811 -1.7733894 0.5423094 -0.3198599 external PRESSURE = -19.2501877 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.214E-02 -.169E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.04869 7.46972 5.40881 -0.186825 0.030047 -0.045356 3.06731 4.12139 5.27363 0.379258 0.123128 0.279397 3.68305 5.82752 5.25775 -0.025899 0.028901 -0.062708 3.21329 8.26058 4.03625 -0.124777 -0.276069 0.223144 3.87841 8.28220 6.49426 -0.197108 -0.282167 -0.076905 1.51779 7.36542 5.81704 0.282854 0.131695 -0.087860 1.76131 4.57327 6.07776 -0.207247 -0.039669 -0.040425 3.73209 2.99161 6.18351 -0.173655 0.480825 0.078507 5.02460 6.20354 4.90020 0.032203 -0.256858 0.129721 2.51576 3.42832 3.94870 -0.209995 0.296163 -0.103538 4.83043 3.91828 4.12934 0.235505 -0.356753 -0.035744 5.97131 3.28568 4.94545 0.195686 0.120757 -0.258233 ----------------------------------------------------------------------------------- total drift: -0.019348 0.027848 0.011187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.0056186178 eV energy without entropy= -59.0341706429 energy(sigma->0) = -59.01513596 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.933 0.490 2.044 2 0.606 0.904 0.482 1.992 3 0.996 2.019 0.020 3.036 4 1.475 3.744 0.006 5.225 5 1.476 3.744 0.006 5.226 6 1.476 3.744 0.006 5.226 7 1.475 3.751 0.006 5.231 8 1.475 3.747 0.006 5.229 9 1.494 3.636 0.011 5.141 10 1.476 3.746 0.006 5.228 11 1.508 3.559 0.007 5.074 12 1.513 3.519 0.006 5.038 -------------------------------------------------- tot 15.59 37.05 1.05 53.69 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 198.758 User time (sec): 197.846 System time (sec): 0.912 Elapsed time (sec): 198.904 Maximum memory used (kb): 915536. Average memory used (kb): N/A Minor page faults: 181338 Major page faults: 0 Voluntary context switches: 3416