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 22:53:11 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 0.321 0.775 0.531- 6 1.56 5 1.57 4 1.58 3 1.78 2 0.315 0.316 0.548- 8 1.48 7 1.50 10 1.55 12 2.03 3 0.421 0.628 0.516- 9 1.41 11 1.64 1 1.78 4 0.320 0.859 0.397- 1 1.58 5 0.384 0.860 0.648- 1 1.57 6 0.177 0.728 0.568- 1 1.56 7 0.227 0.416 0.618- 2 1.50 8 0.301 0.189 0.622- 2 1.48 9 0.544 0.675 0.466- 3 1.41 10 0.277 0.297 0.398- 2 1.55 11 0.419 0.515 0.397- 3 1.64 12 0.517 0.314 0.539- 2 2.03 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) 0.321496640 0.775365310 0.530729800 0.315030860 0.316304980 0.547512070 0.421044750 0.628445740 0.516161100 0.319621820 0.859108020 0.396849370 0.384436810 0.859918730 0.647666250 0.177409260 0.727501090 0.568084540 0.227204900 0.415776570 0.618406240 0.300772350 0.189135310 0.622379920 0.543885130 0.675419770 0.465511040 0.277181830 0.296691670 0.398060300 0.418922100 0.515349930 0.396771000 0.517397300 0.313734670 0.539139120 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) 0.32149664 0.77536531 0.53072980 0.31503086 0.31630498 0.54751207 0.42104475 0.62844574 0.51616110 0.31962182 0.85910802 0.39684937 0.38443681 0.85991873 0.64766625 0.17740926 0.72750109 0.56808454 0.22720490 0.41577657 0.61840624 0.30077235 0.18913531 0.62237992 0.54388513 0.67541977 0.46551104 0.27718183 0.29669167 0.39806030 0.41892210 0.51534993 0.39677100 0.51739730 0.31373467 0.53913912 position of ions in cartesian coordinates (Angst): 3.21496640 7.75365310 5.30729800 3.15030860 3.16304980 5.47512070 4.21044750 6.28445740 5.16161100 3.19621820 8.59108020 3.96849370 3.84436810 8.59918730 6.47666250 1.77409260 7.27501090 5.68084540 2.27204900 4.15776570 6.18406240 3.00772350 1.89135310 6.22379920 5.43885130 6.75419770 4.65511040 2.77181830 2.96691670 3.98060300 4.18922100 5.15349930 3.96771000 5.17397300 3.13734670 5.39139120 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2268 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7957673E+03 (-0.2594069E+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 = 1730.82454080 -Hartree energ DENC = -7226.74402805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01466861 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00296391 eigenvalues EBANDS = -456.13877403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.76731208 eV energy without entropy = 795.77027599 energy(sigma->0) = 795.76830005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6919279E+03 (-0.6762016E+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 = 1730.82454080 -Hartree energ DENC = -7226.74402805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01466861 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00146135 eigenvalues EBANDS = -1148.07106854 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.83944282 eV energy without entropy = 103.83798147 energy(sigma->0) = 103.83895571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1646437E+03 (-0.1641043E+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 = 1730.82454080 -Hartree energ DENC = -7226.74402805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01466861 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01264516 eigenvalues EBANDS = -1312.72590523 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.80421005 eV energy without entropy = -60.81685521 energy(sigma->0) = -60.80842510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4767171E+01 (-0.4736482E+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 = 1730.82454080 -Hartree energ DENC = -7226.74402805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01466861 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159726 eigenvalues EBANDS = -1317.49202803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.57138076 eV energy without entropy = -65.58297802 energy(sigma->0) = -65.57524651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.5806841E-01 (-0.5793040E-01) number of electron 76.0000010 magnetization augmentation part 12.0736665 magnetization Broyden mixing: rms(total) = 0.20735E+01 rms(broyden)= 0.20694E+01 rms(prec ) = 0.23861E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7226.74402805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.01466861 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1317.55009557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.62944917 eV energy without entropy = -65.64104556 energy(sigma->0) = -65.63331463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.5100615E+01 (-0.2026606E+01) number of electron 76.0000009 magnetization augmentation part 11.1685629 magnetization Broyden mixing: rms(total) = 0.11561E+01 rms(broyden)= 0.11551E+01 rms(prec ) = 0.12153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2175 1.2175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7328.51784677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77693086 PAW double counting = 6628.61632038 -6643.46219535 entropy T*S EENTRO = 0.01159668 eigenvalues EBANDS = -1214.51068430 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.52883392 eV energy without entropy = -60.54043060 energy(sigma->0) = -60.53269948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) : 0.2486029E+00 (-0.1247574E+00) number of electron 76.0000004 magnetization augmentation part 11.1919802 magnetization Broyden mixing: rms(total) = 0.44644E+00 rms(broyden)= 0.44634E+00 rms(prec ) = 0.49669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 0.9710 1.6593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7335.27499211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30988266 PAW double counting = 8127.75765807 -8141.11533297 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1209.52608765 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.28023103 eV energy without entropy = -60.29182741 energy(sigma->0) = -60.28409649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.5190562E-01 (-0.2609165E-01) number of electron 76.0000006 magnetization augmentation part 11.1590399 magnetization Broyden mixing: rms(total) = 0.17800E+00 rms(broyden)= 0.17782E+00 rms(prec ) = 0.20897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 1.9977 1.1039 0.7790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7343.30953870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86905462 PAW double counting = 9049.39445957 -9062.05575906 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -1202.69518290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.22832541 eV energy without entropy = -60.23992189 energy(sigma->0) = -60.23219090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) : 0.1011308E-01 (-0.7656401E-02) number of electron 76.0000005 magnetization augmentation part 11.1709921 magnetization Broyden mixing: rms(total) = 0.60519E-01 rms(broyden)= 0.60380E-01 rms(prec ) = 0.83799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.3948 1.3117 1.0081 0.6951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7345.44174603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01781243 PAW double counting = 9365.03057183 -9377.34795359 entropy T*S EENTRO = 0.01159955 eigenvalues EBANDS = -1201.04554111 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.21821233 eV energy without entropy = -60.22981188 energy(sigma->0) = -60.22207885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.1318621E-02 (-0.1405629E-02) number of electron 76.0000006 magnetization augmentation part 11.1669553 magnetization Broyden mixing: rms(total) = 0.25039E-01 rms(broyden)= 0.25025E-01 rms(prec ) = 0.41707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.4993 1.8278 0.9771 0.9771 0.6956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7347.63953413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14686374 PAW double counting = 9489.65082368 -9501.83461522 entropy T*S EENTRO = 0.01167970 eigenvalues EBANDS = -1199.11179330 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.21953095 eV energy without entropy = -60.23121065 energy(sigma->0) = -60.22342418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) :-0.2940767E-02 (-0.3426078E-03) number of electron 76.0000006 magnetization augmentation part 11.1658735 magnetization Broyden mixing: rms(total) = 0.10632E-01 rms(broyden)= 0.10612E-01 rms(prec ) = 0.25001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 2.5333 2.1670 0.7078 1.0719 1.0719 0.9476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.35806180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16751296 PAW double counting = 9452.91088617 -9465.08796691 entropy T*S EENTRO = 0.01200096 eigenvalues EBANDS = -1198.42388767 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.22247172 eV energy without entropy = -60.23447268 energy(sigma->0) = -60.22647204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.3184731E-02 (-0.1697900E-03) number of electron 76.0000006 magnetization augmentation part 11.1663237 magnetization Broyden mixing: rms(total) = 0.67061E-02 rms(broyden)= 0.66959E-02 rms(prec ) = 0.16373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 2.7882 2.3955 1.4117 0.7099 1.0312 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.58121770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16418407 PAW double counting = 9424.68777092 -9436.86992822 entropy T*S EENTRO = 0.01244191 eigenvalues EBANDS = -1198.19595201 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.22565645 eV energy without entropy = -60.23809835 energy(sigma->0) = -60.22980375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.2648258E-02 (-0.1075385E-03) number of electron 76.0000006 magnetization augmentation part 11.1661635 magnetization Broyden mixing: rms(total) = 0.65477E-02 rms(broyden)= 0.65348E-02 rms(prec ) = 0.11065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 3.3106 2.4609 1.7479 1.0881 1.0881 0.7161 0.9559 0.8623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.73580049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16168358 PAW double counting = 9417.68253967 -9429.86857835 entropy T*S EENTRO = 0.01316110 eigenvalues EBANDS = -1198.03835481 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.22830471 eV energy without entropy = -60.24146581 energy(sigma->0) = -60.23269174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.1922343E-02 (-0.7847185E-04) number of electron 76.0000006 magnetization augmentation part 11.1653200 magnetization Broyden mixing: rms(total) = 0.39382E-02 rms(broyden)= 0.39127E-02 rms(prec ) = 0.68896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5415 3.6241 2.4822 1.9210 1.1646 1.1646 0.7081 1.0257 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.81808823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16084644 PAW double counting = 9426.38689593 -9438.57516347 entropy T*S EENTRO = 0.01428520 eigenvalues EBANDS = -1197.95604750 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23022705 eV energy without entropy = -60.24451225 energy(sigma->0) = -60.23498878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.9843928E-03 (-0.4582502E-04) number of electron 76.0000006 magnetization augmentation part 11.1655686 magnetization Broyden mixing: rms(total) = 0.33381E-02 rms(broyden)= 0.32959E-02 rms(prec ) = 0.56941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 3.6452 2.4890 1.8826 1.1784 1.1784 1.0154 0.7060 0.8753 0.8753 0.3149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.76217330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15504679 PAW double counting = 9432.87097024 -9445.05564874 entropy T*S EENTRO = 0.01575542 eigenvalues EBANDS = -1198.01220644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23121144 eV energy without entropy = -60.24696686 energy(sigma->0) = -60.23646325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2181850E-03 (-0.1531455E-04) number of electron 76.0000006 magnetization augmentation part 11.1654389 magnetization Broyden mixing: rms(total) = 0.38868E-02 rms(broyden)= 0.38606E-02 rms(prec ) = 0.63297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6635 4.0887 2.6004 2.5376 1.9806 1.2825 1.2825 0.7106 0.9497 0.9497 0.9582 0.9582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.75093913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15389671 PAW double counting = 9432.30121796 -9444.48586380 entropy T*S EENTRO = 0.01686141 eigenvalues EBANDS = -1198.02364735 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23142963 eV energy without entropy = -60.24829103 energy(sigma->0) = -60.23705010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 865 total energy-change (2. order) : 0.1328165E-03 (-0.2708850E-04) number of electron 76.0000006 magnetization augmentation part 11.1655490 magnetization Broyden mixing: rms(total) = 0.31902E-02 rms(broyden)= 0.31676E-02 rms(prec ) = 0.52665E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 3.6674 4.4637 2.5473 2.1135 1.2646 1.2646 1.0000 1.0000 1.0083 0.8508 0.7227 0.6903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.78514266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15471125 PAW double counting = 9431.41990220 -9443.60639908 entropy T*S EENTRO = 0.01530658 eigenvalues EBANDS = -1197.98671969 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23129681 eV energy without entropy = -60.24660339 energy(sigma->0) = -60.23639900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.2084679E-03 (-0.3193665E-04) number of electron 76.0000006 magnetization augmentation part 11.1657599 magnetization Broyden mixing: rms(total) = 0.29286E-02 rms(broyden)= 0.28920E-02 rms(prec ) = 0.47913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8556 5.3785 4.5917 2.6864 2.2030 1.7058 1.2383 1.0309 1.0309 0.7104 0.9259 0.9259 0.8476 0.8476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.81796806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15509388 PAW double counting = 9434.82411572 -9447.01054727 entropy T*S EENTRO = 0.01400176 eigenvalues EBANDS = -1197.95324589 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23150528 eV energy without entropy = -60.24550703 energy(sigma->0) = -60.23617253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 884 total energy-change (2. order) :-0.4104264E-03 (-0.6626870E-04) number of electron 76.0000006 magnetization augmentation part 11.1662099 magnetization Broyden mixing: rms(total) = 0.49576E-02 rms(broyden)= 0.49322E-02 rms(prec ) = 0.72036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7256 4.8707 2.4689 2.4689 2.6794 2.2726 1.5803 1.0961 1.0961 0.7103 1.1367 0.9718 0.9718 0.9175 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.89381095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15662795 PAW double counting = 9437.43267910 -9449.62108580 entropy T*S EENTRO = 0.01252426 eigenvalues EBANDS = -1197.87589485 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23191570 eV energy without entropy = -60.24443997 energy(sigma->0) = -60.23609046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 900 total energy-change (2. order) : 0.2312958E-03 (-0.2781092E-03) number of electron 76.0000005 magnetization augmentation part 11.1658400 magnetization Broyden mixing: rms(total) = 0.59158E-02 rms(broyden)= 0.57584E-02 rms(prec ) = 0.84192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8365 5.0960 3.7671 3.7671 2.7159 2.2900 1.6671 1.2191 1.0583 1.0583 0.9012 0.9012 0.9076 0.9076 0.7104 0.5798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.66280495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14940589 PAW double counting = 9436.59517683 -9448.77717220 entropy T*S EENTRO = 0.01769834 eigenvalues EBANDS = -1198.11103290 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23168441 eV energy without entropy = -60.24938275 energy(sigma->0) = -60.23758385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.2195373E-03 (-0.1245127E-03) number of electron 76.0000005 magnetization augmentation part 11.1657930 magnetization Broyden mixing: rms(total) = 0.73394E-02 rms(broyden)= 0.72449E-02 rms(prec ) = 0.10422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7278 5.0983 3.8107 3.8107 2.7145 2.2900 1.6604 1.2231 1.0595 1.0595 0.7104 0.9075 0.9075 0.8998 0.8998 0.5806 0.0118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.59873117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14778355 PAW double counting = 9436.16096837 -9448.34180249 entropy T*S EENTRO = 0.02067796 eigenvalues EBANDS = -1198.17740567 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23146487 eV energy without entropy = -60.25214283 energy(sigma->0) = -60.23835752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2482066E-03 (-0.1213258E-03) number of electron 76.0000005 magnetization augmentation part 11.1659162 magnetization Broyden mixing: rms(total) = 0.47248E-02 rms(broyden)= 0.46726E-02 rms(prec ) = 0.70471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6731 5.3470 3.5118 3.5118 2.7376 2.3556 1.4303 1.4303 1.1063 1.1063 0.9282 0.9282 0.9001 0.9001 0.7104 0.5322 0.5035 0.5035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.66782383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14925840 PAW double counting = 9436.58641653 -9448.76846841 entropy T*S EENTRO = 0.01761913 eigenvalues EBANDS = -1198.10575948 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23171308 eV energy without entropy = -60.24933221 energy(sigma->0) = -60.23758612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 879 total energy-change (2. order) :-0.2979466E-03 (-0.3704833E-04) number of electron 76.0000006 magnetization augmentation part 11.1657011 magnetization Broyden mixing: rms(total) = 0.43325E-02 rms(broyden)= 0.42932E-02 rms(prec ) = 0.60215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 6.9919 2.8244 1.7962 1.7962 2.6955 2.3199 2.3199 1.4166 1.0850 1.0850 0.9597 0.9597 0.9465 0.8434 0.8434 0.7081 0.6596 0.6596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.72329065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15187395 PAW double counting = 9437.89979419 -9450.08329780 entropy T*S EENTRO = 0.01611137 eigenvalues EBANDS = -1198.05024666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23201102 eV energy without entropy = -60.24812239 energy(sigma->0) = -60.23738148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) :-0.4315745E-03 (-0.9255061E-04) number of electron 76.0000006 magnetization augmentation part 11.1660743 magnetization Broyden mixing: rms(total) = 0.45288E-02 rms(broyden)= 0.44522E-02 rms(prec ) = 0.57270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8457 6.3384 6.8714 3.2542 2.5527 2.2254 1.1145 1.1145 1.6859 1.0803 1.0803 1.0680 1.0680 0.9646 0.9646 0.8705 0.8705 0.7099 0.6170 0.6170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.79490776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15308485 PAW double counting = 9435.95174956 -9448.13719012 entropy T*S EENTRO = 0.01360964 eigenvalues EBANDS = -1197.97583335 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23244260 eV energy without entropy = -60.24605224 energy(sigma->0) = -60.23697915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.5122669E-03 (-0.1490884E-03) number of electron 76.0000006 magnetization augmentation part 11.1666775 magnetization Broyden mixing: rms(total) = 0.90763E-02 rms(broyden)= 0.90571E-02 rms(prec ) = 0.12273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8511 7.2436 6.9999 3.6384 2.6136 2.3118 1.8051 1.0268 1.0268 1.1111 1.1111 1.0941 1.0941 0.8815 0.8815 0.8831 0.8831 0.7107 0.6169 0.6169 0.4726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.94607506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15724535 PAW double counting = 9436.56823355 -9448.75713725 entropy T*S EENTRO = 0.01201203 eigenvalues EBANDS = -1197.82427808 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23295487 eV energy without entropy = -60.24496690 energy(sigma->0) = -60.23695888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.4824971E-03 (-0.5815651E-04) number of electron 76.0000006 magnetization augmentation part 11.1670323 magnetization Broyden mixing: rms(total) = 0.13641E-01 rms(broyden)= 0.13639E-01 rms(prec ) = 0.18393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7695 7.3338 6.9962 3.6410 2.6201 2.3173 1.8100 1.0130 1.0130 1.1099 1.1099 1.0992 1.0992 0.8884 0.8884 0.8829 0.8829 0.7107 0.5875 0.5875 0.3965 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7349.01896013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15926059 PAW double counting = 9436.62868412 -9448.81900095 entropy T*S EENTRO = 0.01177157 eigenvalues EBANDS = -1197.75223714 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23343736 eV energy without entropy = -60.24520893 energy(sigma->0) = -60.23736122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 675 total energy-change (2. order) :-0.9465966E-04 (-0.2967466E-05) number of electron 76.0000006 magnetization augmentation part 11.1671631 magnetization Broyden mixing: rms(total) = 0.14467E-01 rms(broyden)= 0.14466E-01 rms(prec ) = 0.19471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7090 7.2420 7.0167 3.6391 2.6277 2.3223 1.8051 1.0149 1.0149 1.1070 1.1070 1.0938 1.0938 0.8910 0.8910 0.8858 0.8858 0.7106 0.5413 0.5413 0.4770 0.4770 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7349.03469978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15968368 PAW double counting = 9436.67501944 -9448.86556823 entropy T*S EENTRO = 0.01174357 eigenvalues EBANDS = -1197.73675528 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23353202 eV energy without entropy = -60.24527559 energy(sigma->0) = -60.23744654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) : 0.2579302E-04 (-0.2198856E-06) number of electron 76.0000006 magnetization augmentation part 11.1671446 magnetization Broyden mixing: rms(total) = 0.14344E-01 rms(broyden)= 0.14344E-01 rms(prec ) = 0.19275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7269 7.6826 7.0657 3.6498 2.6275 2.3400 1.8270 1.0538 1.0538 0.6858 0.6858 1.1018 1.1018 1.0875 1.0875 0.8899 0.8899 0.8924 0.8924 0.7105 0.6293 0.6293 0.5669 0.5669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7349.02870987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15948793 PAW double counting = 9436.70723723 -9448.89763350 entropy T*S EENTRO = 0.01175173 eigenvalues EBANDS = -1197.74268434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23350623 eV energy without entropy = -60.24525796 energy(sigma->0) = -60.23742347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) :-0.1305201E-03 (-0.1966067E-05) number of electron 76.0000006 magnetization augmentation part 11.1672539 magnetization Broyden mixing: rms(total) = 0.15418E-01 rms(broyden)= 0.15418E-01 rms(prec ) = 0.20766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 7.1118 5.2472 3.6440 2.6793 2.6168 2.2814 1.8631 0.9880 0.9880 0.7307 0.7307 1.1437 1.1437 1.0960 1.0960 0.7853 0.7853 0.8591 0.8591 0.8770 0.8770 0.7108 0.5833 0.5833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7349.05318136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16022898 PAW double counting = 9436.62901790 -9448.81999678 entropy T*S EENTRO = 0.01171613 eigenvalues EBANDS = -1197.71846620 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23363675 eV energy without entropy = -60.24535288 energy(sigma->0) = -60.23754213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) : 0.5125721E-03 (-0.4465497E-04) number of electron 76.0000006 magnetization augmentation part 11.1667668 magnetization Broyden mixing: rms(total) = 0.10636E-01 rms(broyden)= 0.10635E-01 rms(prec ) = 0.14120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 7.0824 4.4333 4.4333 3.7636 2.6237 2.2412 1.9242 0.9894 0.9894 0.7681 0.7681 1.1634 1.1634 0.8828 0.8828 1.0955 1.0955 0.8762 0.8762 0.8772 0.8772 0.7109 0.5849 0.5849 0.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.94162949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15693297 PAW double counting = 9436.67579174 -9448.86435181 entropy T*S EENTRO = 0.01197465 eigenvalues EBANDS = -1197.82888681 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23312418 eV energy without entropy = -60.24509882 energy(sigma->0) = -60.23711573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.2651116E-03 (-0.5274822E-04) number of electron 76.0000006 magnetization augmentation part 11.1664973 magnetization Broyden mixing: rms(total) = 0.65966E-02 rms(broyden)= 0.65935E-02 rms(prec ) = 0.86232E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6952 7.2852 4.8755 4.8755 3.7090 2.5956 2.2662 1.9141 0.9960 0.9960 0.8681 0.8681 1.1331 1.1331 1.1005 1.1005 0.9449 0.9449 0.9106 0.9106 0.7893 0.7893 0.7128 0.6033 0.6033 0.5753 0.5753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.84797610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15437719 PAW double counting = 9436.29594502 -9448.48274531 entropy T*S EENTRO = 0.01252299 eigenvalues EBANDS = -1197.92202744 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23285907 eV energy without entropy = -60.24538206 energy(sigma->0) = -60.23703340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.1215886E-03 (-0.3001253E-04) number of electron 76.0000006 magnetization augmentation part 11.1662337 magnetization Broyden mixing: rms(total) = 0.43468E-02 rms(broyden)= 0.43390E-02 rms(prec ) = 0.56849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6802 7.3869 4.8738 4.8738 3.7836 2.6794 2.3213 1.8556 0.9939 0.9939 0.9814 0.9814 1.1074 1.1074 1.1625 1.1625 0.8781 0.8781 0.6494 0.6494 0.9387 0.9387 0.8435 0.8435 0.7106 0.6015 0.6015 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.78410861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15287719 PAW double counting = 9435.71242680 -9447.89842097 entropy T*S EENTRO = 0.01329875 eigenvalues EBANDS = -1197.98585522 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23273748 eV energy without entropy = -60.24603622 energy(sigma->0) = -60.23717039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) : 0.1249628E-04 (-0.3171339E-05) number of electron 76.0000006 magnetization augmentation part 11.1661380 magnetization Broyden mixing: rms(total) = 0.39972E-02 rms(broyden)= 0.39952E-02 rms(prec ) = 0.52969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7151 7.9596 4.8743 4.8743 4.0466 2.7839 2.3760 1.8518 0.9973 0.9973 1.2909 1.2909 1.4034 1.0465 1.0465 1.0949 1.0949 0.7662 0.7662 0.8384 0.8384 0.8845 0.8845 0.7106 0.7317 0.7317 0.6300 0.6300 0.5814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.76809678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15259311 PAW double counting = 9435.43026603 -9447.61625228 entropy T*S EENTRO = 0.01352557 eigenvalues EBANDS = -1198.00180522 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23272498 eV energy without entropy = -60.24625055 energy(sigma->0) = -60.23723350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 924 total energy-change (2. order) : 0.1061874E-03 (-0.2574941E-04) number of electron 76.0000006 magnetization augmentation part 11.1659807 magnetization Broyden mixing: rms(total) = 0.41595E-02 rms(broyden)= 0.41374E-02 rms(prec ) = 0.55102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6750 8.0975 4.8185 4.8185 4.0513 2.7472 2.3607 1.8580 1.4018 1.4018 0.9972 0.9972 1.3540 0.8000 0.8000 1.0598 1.0598 1.0916 1.0916 0.8378 0.8378 0.8996 0.8299 0.8299 0.7104 0.6358 0.6358 0.5728 0.4897 0.4897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.69762724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15116435 PAW double counting = 9434.83390226 -9447.01917148 entropy T*S EENTRO = 0.01496933 eigenvalues EBANDS = -1198.07290060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23261879 eV energy without entropy = -60.24758812 energy(sigma->0) = -60.23760857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2220306E-04 (-0.3063557E-05) number of electron 76.0000006 magnetization augmentation part 11.1660165 magnetization Broyden mixing: rms(total) = 0.36272E-02 rms(broyden)= 0.36270E-02 rms(prec ) = 0.48882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6192 8.1014 4.8175 4.8175 4.0552 2.7495 2.3602 1.8579 1.4116 1.4116 0.9972 0.9972 1.3376 1.0619 1.0619 1.0927 1.0927 0.7976 0.7976 0.8363 0.8363 0.8966 0.8306 0.8306 0.7104 0.6390 0.6390 0.5674 0.1155 0.4281 0.4281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.70941888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15136282 PAW double counting = 9434.92470973 -9447.11009893 entropy T*S EENTRO = 0.01466694 eigenvalues EBANDS = -1198.06090726 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.23264100 eV energy without entropy = -60.24730794 energy(sigma->0) = -60.23752998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1412892E-05 (-0.1186467E-06) number of electron 76.0000006 magnetization augmentation part 11.1660165 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1730.82454080 -Hartree energ DENC = -7348.70978995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15136258 PAW double counting = 9434.94448432 -9447.12987134 entropy T*S EENTRO = 0.01465338 eigenvalues EBANDS = 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-303.25769 -301.89448 -0.48407 5.17288 -3.46813 augment 149.84307 152.50708 150.37136 -1.28817 -2.50105 2.48277 Kinetic 1609.34176 1632.25704 1619.46573 -11.02543 -23.08015 19.44842 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.8371897 -2.7903738 -9.6822915 0.6898312 -4.2263418 1.6606925 in kB -26.9761636 -4.4706736 -15.5127479 1.1052319 -6.7713489 2.6607239 external PRESSURE = -15.6531950 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.224E+02 -.232E+02 -.123E+02 -.235E+02 0.232E+02 0.104E+02 0.703E+00 0.624E+00 0.672E+00 0.123E-01 -.180E-01 -.428E-02 -.389E+02 0.455E+01 -.224E+02 0.321E+02 -.113E+02 0.231E+02 0.140E+02 0.740E+01 -.423E+01 -.243E-01 0.131E-01 -.201E-02 0.276E+02 0.214E+02 -.152E+03 -.340E+02 -.390E+02 0.179E+03 0.882E+01 0.149E+02 -.291E+02 0.869E-02 0.237E-03 0.633E-02 0.603E+02 -.196E+03 0.337E+03 -.607E+02 0.223E+03 -.381E+03 0.376E+00 -.267E+02 0.434E+02 0.815E-02 -.244E-01 0.860E-02 -.123E+03 -.169E+03 -.324E+03 0.144E+03 0.197E+03 0.362E+03 -.204E+02 -.289E+02 -.384E+02 0.892E-03 -.261E-01 -.134E-01 0.393E+03 0.153E+01 -.106E+03 -.442E+03 -.174E+02 0.118E+03 0.483E+02 0.156E+02 -.122E+02 0.231E-01 -.629E-02 -.666E-02 0.280E+03 -.937E+02 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----------------------------------------------------------------------------------- 3.21497 7.75365 5.30730 -0.442714 0.607758 -1.210452 3.15031 3.16305 5.47512 7.191756 0.616506 -3.570907 4.21045 6.28446 5.16161 2.494037 -2.664030 -1.973430 3.19622 8.59108 3.96849 -0.033866 0.151120 0.022300 3.84437 8.59919 6.47666 0.164889 -0.229872 0.054409 1.77409 7.27501 5.68085 -0.470757 -0.209444 0.208162 2.27205 4.15777 6.18406 -1.425940 2.807192 1.397417 3.00772 1.89135 6.22380 -0.595862 -4.216009 2.454652 5.43885 6.75420 4.65511 0.051525 0.967699 1.135652 2.77182 2.96692 3.98060 -0.524018 -0.071055 -0.874492 4.18922 5.15350 3.96771 -1.864295 1.824843 1.819805 5.17397 3.13735 5.39139 -4.544755 0.415291 0.536883 ----------------------------------------------------------------------------------- total drift: 0.012728 0.009901 -0.003030 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -60.2326424090 eV energy without entropy= -60.2472957880 energy(sigma->0) = -60.23752687 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.961 0.513 2.109 2 0.628 0.971 0.575 2.174 3 1.056 1.822 0.028 2.906 4 1.476 3.746 0.006 5.228 5 1.477 3.742 0.006 5.226 6 1.476 3.752 0.007 5.235 7 1.476 3.779 0.008 5.263 8 1.475 3.798 0.008 5.281 9 1.497 3.634 0.012 5.143 10 1.476 3.759 0.007 5.241 11 1.502 3.583 0.004 5.089 12 1.481 3.647 0.002 5.129 -------------------------------------------------- tot 15.66 37.19 1.17 54.02 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 209.336 User time (sec): 208.016 System time (sec): 1.320 Elapsed time (sec): 209.471 Maximum memory used (kb): 927956. Average memory used (kb): N/A Minor page faults: 229887 Major page faults: 0 Voluntary context switches: 2862