vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:31:47 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 0.309 0.764 0.539- 6 1.57 5 1.59 4 1.59 3 1.82 2 0.310 0.384 0.540- 8 1.55 7 1.58 10 1.65 3 0.381 0.597 0.522- 9 1.42 1 1.82 4 0.316 0.847 0.403- 1 1.59 5 0.385 0.846 0.651- 1 1.59 6 0.160 0.739 0.580- 1 1.57 7 0.181 0.438 0.612- 2 1.58 8 0.342 0.262 0.630- 2 1.55 9 0.511 0.634 0.477- 3 1.42 10 0.263 0.323 0.394- 2 1.65 11 0.480 0.411 0.400- 12 1.68 12 0.586 0.328 0.500- 11 1.68 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) 0.309354460 0.763549910 0.538582500 0.310171290 0.384022410 0.540186640 0.381355310 0.596840830 0.522319950 0.316425750 0.846710860 0.402997890 0.384771840 0.846471040 0.651065380 0.159778770 0.738810070 0.579568270 0.180842110 0.438490250 0.612028090 0.342358570 0.261705710 0.629590390 0.511354550 0.633765050 0.477493990 0.262752890 0.323217090 0.393884710 0.479618140 0.411060430 0.399662520 0.585620050 0.328108140 0.499890420 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) 0.30935446 0.76354991 0.53858250 0.31017129 0.38402241 0.54018664 0.38135531 0.59684083 0.52231995 0.31642575 0.84671086 0.40299789 0.38477184 0.84647104 0.65106538 0.15977877 0.73881007 0.57956827 0.18084211 0.43849025 0.61202809 0.34235857 0.26170571 0.62959039 0.51135455 0.63376505 0.47749399 0.26275289 0.32321709 0.39388471 0.47961814 0.41106043 0.39966252 0.58562005 0.32810814 0.49989042 position of ions in cartesian coordinates (Angst): 3.09354460 7.63549910 5.38582500 3.10171290 3.84022410 5.40186640 3.81355310 5.96840830 5.22319950 3.16425750 8.46710860 4.02997890 3.84771840 8.46471040 6.51065380 1.59778770 7.38810070 5.79568270 1.80842110 4.38490250 6.12028090 3.42358570 2.61705710 6.29590390 5.11354550 6.33765050 4.77493990 2.62752890 3.23217090 3.93884710 4.79618140 4.11060430 3.99662520 5.85620050 3.28108140 4.99890420 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2276 Maximum index for augmentation-charges 4060 (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) : 0.7849455E+03 (-0.2583679E+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 = 1622.62991759 -Hartree energ DENC = -7138.30641942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.37697601 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00645355 eigenvalues EBANDS = -446.56239325 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 784.94549603 eV energy without entropy = 784.95194958 energy(sigma->0) = 784.94764722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6792674E+03 (-0.6622804E+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 = 1622.62991759 -Hartree energ DENC = -7138.30641942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.37697601 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00333664 eigenvalues EBANDS = -1125.83962822 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 105.67805126 eV energy without entropy = 105.67471462 energy(sigma->0) = 105.67693905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1628814E+03 (-0.1623308E+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 = 1622.62991759 -Hartree energ DENC = -7138.30641942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.37697601 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00761833 eigenvalues EBANDS = -1288.72530368 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.20334251 eV energy without entropy = -57.21096084 energy(sigma->0) = -57.20588195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4859327E+01 (-0.4835930E+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 = 1622.62991759 -Hartree energ DENC = -7138.30641942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.37697601 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01226332 eigenvalues EBANDS = -1293.58927601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.06266986 eV energy without entropy = -62.07493318 energy(sigma->0) = -62.06675763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.1227532E+00 (-0.1214503E+00) number of electron 76.0000349 magnetization augmentation part 11.9263833 magnetization Broyden mixing: rms(total) = 0.18507E+01 rms(broyden)= 0.18456E+01 rms(prec ) = 0.21512E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7138.30641942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.37697601 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00224417 eigenvalues EBANDS = -1293.69752173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18542307 eV energy without entropy = -62.18317889 energy(sigma->0) = -62.18467501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) : 0.4436936E+01 (-0.1838813E+01) number of electron 76.0000327 magnetization augmentation part 11.0715902 magnetization Broyden mixing: rms(total) = 0.11832E+01 rms(broyden)= 0.11812E+01 rms(prec ) = 0.13181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 1.0646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7231.08835285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53078109 PAW double counting = 6374.02193511 -6388.34663008 entropy T*S EENTRO = 0.02360574 eigenvalues EBANDS = -1200.25224774 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.74848735 eV energy without entropy = -57.77209310 energy(sigma->0) = -57.75635594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3091365E+01 (-0.4563837E+01) number of electron 76.0000367 magnetization augmentation part 11.4502426 magnetization Broyden mixing: rms(total) = 0.15718E+01 rms(broyden)= 0.15645E+01 rms(prec ) = 0.22833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8210 1.3191 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7233.32099140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77666382 PAW double counting = 7328.50822158 -7341.53098086 entropy T*S EENTRO = 0.02078863 eigenvalues EBANDS = -1202.65597507 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.83985193 eV energy without entropy = -60.86064056 energy(sigma->0) = -60.84678148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 967 total energy-change (2. order) : 0.3405038E+01 (-0.1409484E+01) number of electron 76.0000321 magnetization augmentation part 11.0186663 magnetization Broyden mixing: rms(total) = 0.61896E+00 rms(broyden)= 0.60488E+00 rms(prec ) = 0.76585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 1.6265 1.0264 0.2239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7244.18539609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50929260 PAW double counting = 7750.95090272 -7763.94249389 entropy T*S EENTRO = 0.01649337 eigenvalues EBANDS = -1189.14603443 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.43481435 eV energy without entropy = -57.45130772 energy(sigma->0) = -57.44031214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.3327366E-01 (-0.1341734E+00) number of electron 76.0000336 magnetization augmentation part 11.1307823 magnetization Broyden mixing: rms(total) = 0.18786E+00 rms(broyden)= 0.18620E+00 rms(prec ) = 0.25484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 1.8299 1.1021 0.6725 0.2247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7245.03105301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.58823576 PAW double counting = 8245.61214932 -8257.90218762 entropy T*S EENTRO = -0.01078587 eigenvalues EBANDS = -1189.02032065 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40154069 eV energy without entropy = -57.39075482 energy(sigma->0) = -57.39794540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.2930432E-02 (-0.2237550E-01) number of electron 76.0000328 magnetization augmentation part 11.0760358 magnetization Broyden mixing: rms(total) = 0.22978E+00 rms(broyden)= 0.22851E+00 rms(prec ) = 0.30661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1436 2.3745 0.2222 1.2201 1.2201 0.6809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7246.84882744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.69618048 PAW double counting = 8395.05532667 -8407.12385458 entropy T*S EENTRO = 0.02438557 eigenvalues EBANDS = -1187.56424234 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.39861026 eV energy without entropy = -57.42299583 energy(sigma->0) = -57.40673878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.2368625E+00 (-0.3336720E+00) number of electron 76.0000351 magnetization augmentation part 11.3001246 magnetization Broyden mixing: rms(total) = 0.10810E+01 rms(broyden)= 0.10751E+01 rms(prec ) = 0.15592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 2.4527 1.3605 1.1189 0.6397 0.2452 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.74595054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82544961 PAW double counting = 8475.80399703 -8487.71765369 entropy T*S EENTRO = 0.02606847 eigenvalues EBANDS = -1186.18980502 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.63547278 eV energy without entropy = -57.66154125 energy(sigma->0) = -57.64416227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) : 0.3747621E+00 (-0.1157926E+00) number of electron 76.0000335 magnetization augmentation part 11.1503046 magnetization Broyden mixing: rms(total) = 0.27717E+00 rms(broyden)= 0.27204E+00 rms(prec ) = 0.39491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 2.5108 1.5390 1.0658 0.5828 0.5828 0.2173 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7249.01610198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.92681968 PAW double counting = 8484.05233526 -8495.94185666 entropy T*S EENTRO = -0.01244600 eigenvalues EBANDS = -1185.63188240 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.26071073 eV energy without entropy = -57.24826473 energy(sigma->0) = -57.25656206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 778 total energy-change (2. order) :-0.9130307E-01 (-0.8318754E-02) number of electron 76.0000333 magnetization augmentation part 11.1168521 magnetization Broyden mixing: rms(total) = 0.73168E-01 rms(broyden)= 0.67108E-01 rms(prec ) = 0.99187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0001 2.5158 1.9086 0.8930 0.8790 0.6528 0.6528 0.2172 0.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.80752750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85471887 PAW double counting = 8463.19801511 -8475.06581627 entropy T*S EENTRO = -0.00417399 eigenvalues EBANDS = -1185.88965140 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.35201380 eV energy without entropy = -57.34783981 energy(sigma->0) = -57.35062247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.3710836E-01 (-0.7157202E-03) number of electron 76.0000332 magnetization augmentation part 11.1092177 magnetization Broyden mixing: rms(total) = 0.20683E-01 rms(broyden)= 0.17771E-01 rms(prec ) = 0.28705E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0846 2.5837 2.3004 1.1196 1.1196 0.7904 0.6773 0.6773 0.2170 0.2757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.70573366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82373848 PAW double counting = 8436.00701094 -8447.87479051 entropy T*S EENTRO = 0.00010027 eigenvalues EBANDS = -1186.00186906 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.38912216 eV energy without entropy = -57.38922243 energy(sigma->0) = -57.38915558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1056337E-01 (-0.2061346E-02) number of electron 76.0000330 magnetization augmentation part 11.0909962 magnetization Broyden mixing: rms(total) = 0.91449E-01 rms(broyden)= 0.90689E-01 rms(prec ) = 0.12962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0567 2.5166 2.2477 1.1731 1.1731 0.7921 0.7921 0.7947 0.5829 0.2171 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.73674410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82099956 PAW double counting = 8418.72747086 -8430.59923724 entropy T*S EENTRO = 0.01117835 eigenvalues EBANDS = -1185.98577434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.39968552 eV energy without entropy = -57.41086388 energy(sigma->0) = -57.40341164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.2119733E-02 (-0.1435819E-02) number of electron 76.0000331 magnetization augmentation part 11.1056573 magnetization Broyden mixing: rms(total) = 0.92352E-02 rms(broyden)= 0.73104E-02 rms(prec ) = 0.10766E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 2.5357 2.5357 1.2962 1.0489 1.0489 1.0503 0.7874 0.6601 0.6601 0.2171 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.80068221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82556744 PAW double counting = 8420.68530685 -8432.56627562 entropy T*S EENTRO = 0.00307149 eigenvalues EBANDS = -1185.90697511 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.39756579 eV energy without entropy = -57.40063728 energy(sigma->0) = -57.39858962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.4216856E-02 (-0.8476726E-03) number of electron 76.0000333 magnetization augmentation part 11.1174723 magnetization Broyden mixing: rms(total) = 0.66792E-01 rms(broyden)= 0.66383E-01 rms(prec ) = 0.96569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0873 2.7435 2.3069 1.6531 0.9866 0.9866 0.9348 0.9348 0.7912 0.6081 0.6081 0.2171 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.75412065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82226262 PAW double counting = 8417.82316414 -8429.70578943 entropy T*S EENTRO = -0.00325515 eigenvalues EBANDS = -1185.94646555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40178265 eV energy without entropy = -57.39852750 energy(sigma->0) = -57.40069760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.1087159E-02 (-0.2236012E-04) number of electron 76.0000333 magnetization augmentation part 11.1166118 magnetization Broyden mixing: rms(total) = 0.61155E-01 rms(broyden)= 0.61148E-01 rms(prec ) = 0.88595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 3.6026 2.5249 2.1831 1.1051 1.1051 1.0331 1.0331 0.9184 0.7631 0.6607 0.6607 0.2171 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.67855313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81961129 PAW double counting = 8421.31032560 -8433.19070964 entropy T*S EENTRO = -0.00292211 eigenvalues EBANDS = -1186.02086887 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40069549 eV energy without entropy = -57.39777338 energy(sigma->0) = -57.39972145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.5324764E-03 (-0.8243505E-03) number of electron 76.0000332 magnetization augmentation part 11.1046945 magnetization Broyden mixing: rms(total) = 0.89169E-02 rms(broyden)= 0.65595E-02 rms(prec ) = 0.95619E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 4.3168 2.6024 2.2328 1.0659 1.0659 1.2382 1.0452 1.0452 0.8843 0.7442 0.6618 0.6618 0.2171 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.61051861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81718352 PAW double counting = 8423.61108531 -8435.49098261 entropy T*S EENTRO = 0.00302187 eigenvalues EBANDS = -1186.09237387 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40016301 eV energy without entropy = -57.40318488 energy(sigma->0) = -57.40117030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2288358E-02 (-0.1914027E-04) number of electron 76.0000332 magnetization augmentation part 11.1061466 magnetization Broyden mixing: rms(total) = 0.14494E-02 rms(broyden)= 0.13589E-02 rms(prec ) = 0.21781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 5.0648 2.6958 2.2331 1.8097 1.0721 1.0721 1.0257 1.0257 0.9746 0.9471 0.6596 0.6596 0.7193 0.2171 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.58940542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81511334 PAW double counting = 8424.45184833 -8436.33143621 entropy T*S EENTRO = 0.00226378 eigenvalues EBANDS = -1186.11325657 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40245137 eV energy without entropy = -57.40471515 energy(sigma->0) = -57.40320596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.2119845E-03 (-0.2327483E-05) number of electron 76.0000332 magnetization augmentation part 11.1061087 magnetization Broyden mixing: rms(total) = 0.15129E-02 rms(broyden)= 0.15074E-02 rms(prec ) = 0.20792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4138 5.7931 2.7971 2.3820 1.8580 1.0661 1.0661 1.1351 1.1351 0.2171 0.2770 1.0418 0.9041 0.9041 0.6611 0.6611 0.7212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.57209582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81437530 PAW double counting = 8424.62104484 -8436.50039643 entropy T*S EENTRO = 0.00218847 eigenvalues EBANDS = -1186.13020110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40266335 eV energy without entropy = -57.40485183 energy(sigma->0) = -57.40339285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.9102294E-04 (-0.2117816E-05) number of electron 76.0000332 magnetization augmentation part 11.1065494 magnetization Broyden mixing: rms(total) = 0.39574E-02 rms(broyden)= 0.39501E-02 rms(prec ) = 0.56823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4812 6.5302 2.8641 2.3231 2.3231 1.0547 1.0547 1.3383 1.3383 0.2171 0.2770 1.0252 1.0252 0.6607 0.6607 0.8913 0.8913 0.7053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.57941008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81493632 PAW double counting = 8424.64503434 -8436.52491015 entropy T*S EENTRO = 0.00200179 eigenvalues EBANDS = -1186.12282797 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40275438 eV energy without entropy = -57.40475617 energy(sigma->0) = -57.40342164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.4829650E-04 (-0.6006433E-05) number of electron 76.0000332 magnetization augmentation part 11.1055527 magnetization Broyden mixing: rms(total) = 0.17960E-02 rms(broyden)= 0.17330E-02 rms(prec ) = 0.25173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5080 6.9465 3.1674 2.5015 2.1246 1.0554 1.0554 0.2171 0.2770 1.2957 1.2957 1.2846 1.0814 1.0814 0.6609 0.6609 0.8675 0.8675 0.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.57852339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81501284 PAW double counting = 8424.13921370 -8436.01923107 entropy T*S EENTRO = 0.00257493 eigenvalues EBANDS = -1186.12427105 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40280267 eV energy without entropy = -57.40537760 energy(sigma->0) = -57.40366098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2569998E-04 (-0.1811712E-06) number of electron 76.0000332 magnetization augmentation part 11.1055872 magnetization Broyden mixing: rms(total) = 0.15861E-02 rms(broyden)= 0.15842E-02 rms(prec ) = 0.22937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 7.3201 3.5765 2.6961 2.1885 1.8705 1.3034 1.3034 1.0539 1.0539 0.2171 0.2770 1.1645 1.0197 1.0197 0.6608 0.6608 0.8925 0.8925 0.7061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.57590943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81490734 PAW double counting = 8424.07196979 -8435.95195554 entropy T*S EENTRO = 0.00254668 eigenvalues EBANDS = -1186.12680859 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40282837 eV energy without entropy = -57.40537505 energy(sigma->0) = -57.40367727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.1716128E-04 (-0.1935796E-06) number of electron 76.0000332 magnetization augmentation part 11.1057032 magnetization Broyden mixing: rms(total) = 0.93982E-03 rms(broyden)= 0.93875E-03 rms(prec ) = 0.13611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6135 7.6089 4.2637 2.6517 2.4653 1.8647 1.0552 1.0552 1.2757 1.2757 0.2171 0.2770 1.1803 1.1803 0.6608 0.6608 1.0803 0.9962 0.8980 0.8980 0.7046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.57492871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81486835 PAW double counting = 8423.98253304 -8435.86248624 entropy T*S EENTRO = 0.00247827 eigenvalues EBANDS = -1186.12773162 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40284553 eV energy without entropy = -57.40532381 energy(sigma->0) = -57.40367163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.6884548E-05 (-0.4058283E-06) number of electron 76.0000332 magnetization augmentation part 11.1057032 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1622.62991759 -Hartree energ DENC = -7248.57400675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81480682 PAW double counting = 8423.95469192 -8435.83462810 entropy T*S EENTRO = 0.00234095 eigenvalues EBANDS = -1186.12847864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40285242 eV energy without entropy = -57.40519337 energy(sigma->0) = -57.40363274 -------------------------------------------------------------------------------------------------------- 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 -96.1669 2 -96.8224 3 -76.0469 4 -86.0100 5 -86.0377 6 -86.1200 7 -86.0118 8 -86.3404 9 -86.8806 10 -85.2350 11 -86.0249 12 -85.1215 E-fermi : -6.5499 XC(G=0): -2.2178 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.2986 2.00000 2 -30.8867 2.00000 3 -30.6907 2.00000 4 -30.0757 2.00000 5 -30.0441 2.00000 6 -29.9465 2.00000 7 -29.7857 2.00000 8 -29.1108 2.00000 9 -26.8009 2.00000 10 -20.1621 2.00000 11 -14.5255 2.00000 12 -14.2710 2.00000 13 -13.1532 2.00000 14 -12.7897 2.00000 15 -12.3933 2.00000 16 -12.3620 2.00000 17 -12.3469 2.00000 18 -12.1505 2.00000 19 -12.0693 2.00000 20 -11.5317 2.00000 21 -11.3965 2.00000 22 -11.0168 2.00000 23 -10.9922 2.00000 24 -10.9247 2.00000 25 -10.9053 2.00000 26 -10.7368 2.00000 27 -10.4897 2.00000 28 -10.3294 2.00000 29 -10.2387 2.00000 30 -10.0472 2.00000 31 -9.8784 2.00000 32 -9.8358 2.00000 33 -9.4913 2.00000 34 -9.1640 2.00000 35 -8.5206 2.00000 36 -8.0764 2.00000 37 -7.9048 2.00000 38 -6.6932 1.93121 39 -6.4048 0.06312 40 -3.1841 -0.00000 41 -1.7937 -0.00000 42 -0.3215 0.00000 43 0.7441 0.00000 44 0.8733 0.00000 45 1.3410 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.3000 2.00000 2 -30.8879 2.00000 3 -30.6922 2.00000 4 -30.0768 2.00000 5 -30.0453 2.00000 6 -29.9478 2.00000 7 -29.7869 2.00000 8 -29.1123 2.00000 9 -26.8027 2.00000 10 -20.1623 2.00000 11 -14.5261 2.00000 12 -14.2717 2.00000 13 -13.1541 2.00000 14 -12.7907 2.00000 15 -12.3945 2.00000 16 -12.3627 2.00000 17 -12.3477 2.00000 18 -12.1517 2.00000 19 -12.0704 2.00000 20 -11.5332 2.00000 21 -11.3978 2.00000 22 -11.0183 2.00000 23 -10.9935 2.00000 24 -10.9261 2.00000 25 -10.9068 2.00000 26 -10.7381 2.00000 27 -10.4913 2.00000 28 -10.3306 2.00000 29 -10.2399 2.00000 30 -10.0490 2.00000 31 -9.8799 2.00000 32 -9.8374 2.00000 33 -9.4927 2.00000 34 -9.1656 2.00000 35 -8.5219 2.00000 36 -8.0783 2.00000 37 -7.9066 2.00000 38 -6.6943 1.93464 39 -6.4061 0.06739 40 -3.1838 -0.00000 41 -1.8022 -0.00000 42 -0.2669 0.00000 43 0.7363 0.00000 44 0.9072 0.00000 45 1.0613 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -31.2999 2.00000 2 -30.8878 2.00000 3 -30.6922 2.00000 4 -30.0764 2.00000 5 -30.0459 2.00000 6 -29.9480 2.00000 7 -29.7868 2.00000 8 -29.1124 2.00000 9 -26.8027 2.00000 10 -20.1623 2.00000 11 -14.5291 2.00000 12 -14.2691 2.00000 13 -13.1533 2.00000 14 -12.7894 2.00000 15 -12.3909 2.00000 16 -12.3642 2.00000 17 -12.3511 2.00000 18 -12.1545 2.00000 19 -12.0692 2.00000 20 -11.5326 2.00000 21 -11.3977 2.00000 22 -11.0167 2.00000 23 -10.9866 2.00000 24 -10.9277 2.00000 25 -10.9077 2.00000 26 -10.7455 2.00000 27 -10.4920 2.00000 28 -10.3306 2.00000 29 -10.2403 2.00000 30 -10.0469 2.00000 31 -9.8799 2.00000 32 -9.8364 2.00000 33 -9.4928 2.00000 34 -9.1658 2.00000 35 -8.5231 2.00000 36 -8.0789 2.00000 37 -7.9067 2.00000 38 -6.6937 1.93271 39 -6.4066 0.06928 40 -3.1663 -0.00000 41 -1.7902 -0.00000 42 -0.3766 0.00000 43 0.6110 0.00000 44 0.8748 0.00000 45 1.3764 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -31.3000 2.00000 2 -30.8878 2.00000 3 -30.6916 2.00000 4 -30.0770 2.00000 5 -30.0456 2.00000 6 -29.9480 2.00000 7 -29.7867 2.00000 8 -29.1125 2.00000 9 -26.8027 2.00000 10 -20.1624 2.00000 11 -14.5259 2.00000 12 -14.2717 2.00000 13 -13.1541 2.00000 14 -12.7907 2.00000 15 -12.3944 2.00000 16 -12.3628 2.00000 17 -12.3480 2.00000 18 -12.1519 2.00000 19 -12.0704 2.00000 20 -11.5331 2.00000 21 -11.3984 2.00000 22 -11.0177 2.00000 23 -10.9934 2.00000 24 -10.9261 2.00000 25 -10.9066 2.00000 26 -10.7381 2.00000 27 -10.4914 2.00000 28 -10.3310 2.00000 29 -10.2399 2.00000 30 -10.0487 2.00000 31 -9.8802 2.00000 32 -9.8373 2.00000 33 -9.4925 2.00000 34 -9.1654 2.00000 35 -8.5218 2.00000 36 -8.0782 2.00000 37 -7.9065 2.00000 38 -6.6946 1.93591 39 -6.4060 0.06721 40 -3.1840 -0.00000 41 -1.7961 -0.00000 42 -0.2518 0.00000 43 0.5347 0.00000 44 0.9659 0.00000 45 1.1680 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -31.3000 2.00000 2 -30.8878 2.00000 3 -30.6918 2.00000 4 -30.0766 2.00000 5 -30.0457 2.00000 6 -29.9478 2.00000 7 -29.7869 2.00000 8 -29.1122 2.00000 9 -26.8027 2.00000 10 -20.1623 2.00000 11 -14.5291 2.00000 12 -14.2690 2.00000 13 -13.1534 2.00000 14 -12.7893 2.00000 15 -12.3908 2.00000 16 -12.3640 2.00000 17 -12.3512 2.00000 18 -12.1543 2.00000 19 -12.0691 2.00000 20 -11.5324 2.00000 21 -11.3976 2.00000 22 -11.0169 2.00000 23 -10.9864 2.00000 24 -10.9275 2.00000 25 -10.9079 2.00000 26 -10.7448 2.00000 27 -10.4918 2.00000 28 -10.3309 2.00000 29 -10.2399 2.00000 30 -10.0470 2.00000 31 -9.8799 2.00000 32 -9.8366 2.00000 33 -9.4927 2.00000 34 -9.1662 2.00000 35 -8.5228 2.00000 36 -8.0789 2.00000 37 -7.9062 2.00000 38 -6.6934 1.93192 39 -6.4065 0.06894 40 -3.1652 -0.00000 41 -1.7952 -0.00000 42 -0.3342 0.00000 43 0.7734 0.00000 44 0.8640 0.00000 45 1.0985 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -31.3000 2.00000 2 -30.8879 2.00000 3 -30.6920 2.00000 4 -30.0764 2.00000 5 -30.0458 2.00000 6 -29.9476 2.00000 7 -29.7870 2.00000 8 -29.1121 2.00000 9 -26.8025 2.00000 10 -20.1623 2.00000 11 -14.5293 2.00000 12 -14.2688 2.00000 13 -13.1532 2.00000 14 -12.7894 2.00000 15 -12.3908 2.00000 16 -12.3641 2.00000 17 -12.3511 2.00000 18 -12.1541 2.00000 19 -12.0690 2.00000 20 -11.5325 2.00000 21 -11.3976 2.00000 22 -11.0170 2.00000 23 -10.9866 2.00000 24 -10.9277 2.00000 25 -10.9080 2.00000 26 -10.7453 2.00000 27 -10.4916 2.00000 28 -10.3308 2.00000 29 -10.2399 2.00000 30 -10.0473 2.00000 31 -9.8798 2.00000 32 -9.8368 2.00000 33 -9.4925 2.00000 34 -9.1659 2.00000 35 -8.5231 2.00000 36 -8.0787 2.00000 37 -7.9061 2.00000 38 -6.6934 1.93174 39 -6.4067 0.06944 40 -3.1653 -0.00000 41 -1.7899 -0.00000 42 -0.3234 0.00000 43 0.6883 0.00000 44 0.8473 0.00000 45 0.9768 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -31.3000 2.00000 2 -30.8881 2.00000 3 -30.6920 2.00000 4 -30.0765 2.00000 5 -30.0451 2.00000 6 -29.9480 2.00000 7 -29.7870 2.00000 8 -29.1123 2.00000 9 -26.8024 2.00000 10 -20.1624 2.00000 11 -14.5260 2.00000 12 -14.2715 2.00000 13 -13.1541 2.00000 14 -12.7905 2.00000 15 -12.3942 2.00000 16 -12.3628 2.00000 17 -12.3478 2.00000 18 -12.1516 2.00000 19 -12.0704 2.00000 20 -11.5330 2.00000 21 -11.3980 2.00000 22 -11.0176 2.00000 23 -10.9937 2.00000 24 -10.9265 2.00000 25 -10.9067 2.00000 26 -10.7377 2.00000 27 -10.4914 2.00000 28 -10.3307 2.00000 29 -10.2398 2.00000 30 -10.0491 2.00000 31 -9.8799 2.00000 32 -9.8373 2.00000 33 -9.4926 2.00000 34 -9.1656 2.00000 35 -8.5215 2.00000 36 -8.0782 2.00000 37 -7.9065 2.00000 38 -6.6947 1.93622 39 -6.4064 0.06855 40 -3.1829 -0.00000 41 -1.8006 -0.00000 42 -0.2076 0.00000 43 0.6281 0.00000 44 0.9562 0.00000 45 1.2044 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -31.2990 2.00000 2 -30.8869 2.00000 3 -30.6911 2.00000 4 -30.0752 2.00000 5 -30.0447 2.00000 6 -29.9467 2.00000 7 -29.7857 2.00000 8 -29.1112 2.00000 9 -26.8014 2.00000 10 -20.1620 2.00000 11 -14.5285 2.00000 12 -14.2683 2.00000 13 -13.1526 2.00000 14 -12.7886 2.00000 15 -12.3897 2.00000 16 -12.3634 2.00000 17 -12.3502 2.00000 18 -12.1535 2.00000 19 -12.0682 2.00000 20 -11.5313 2.00000 21 -11.3967 2.00000 22 -11.0160 2.00000 23 -10.9857 2.00000 24 -10.9268 2.00000 25 -10.9071 2.00000 26 -10.7439 2.00000 27 -10.4910 2.00000 28 -10.3297 2.00000 29 -10.2388 2.00000 30 -10.0462 2.00000 31 -9.8785 2.00000 32 -9.8354 2.00000 33 -9.4913 2.00000 34 -9.1651 2.00000 35 -8.5217 2.00000 36 -8.0778 2.00000 37 -7.9049 2.00000 38 -6.6924 1.92854 39 -6.4048 0.06318 40 -3.1633 -0.00000 41 -1.7921 -0.00000 42 -0.2866 0.00000 43 0.7335 0.00000 44 1.0073 0.00000 45 1.0562 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.893 27.764 0.004 -0.001 0.002 0.007 -0.002 0.004 27.764 38.754 0.005 -0.001 0.003 0.010 -0.002 0.005 0.004 0.005 4.381 -0.000 0.001 8.175 -0.000 0.003 -0.001 -0.001 -0.000 4.384 -0.000 -0.000 8.181 -0.001 0.002 0.003 0.001 -0.000 4.385 0.003 -0.001 8.184 0.007 0.010 8.175 -0.000 0.003 15.266 -0.001 0.005 -0.002 -0.002 -0.000 8.181 -0.001 -0.001 15.277 -0.002 0.004 0.005 0.003 -0.001 8.184 0.005 -0.002 15.282 total augmentation occupancy for first ion, spin component: 1 12.430 -6.701 1.313 0.357 -1.016 -0.557 -0.148 0.427 -6.701 3.840 -0.891 -0.225 0.653 0.361 0.091 -0.265 1.313 -0.891 5.115 -0.220 0.801 -1.631 0.093 -0.343 0.357 -0.225 -0.220 6.076 0.053 0.093 -2.071 -0.020 -1.016 0.653 0.801 0.053 6.025 -0.343 -0.020 -2.051 -0.557 0.361 -1.631 0.093 -0.343 0.548 -0.038 0.143 -0.148 0.091 0.093 -2.071 -0.020 -0.038 0.741 0.008 0.427 -0.265 -0.343 -0.020 -2.051 0.143 0.008 0.732 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 383.48990 2534.86988 -1295.73458 -186.46043 -41.99005 -416.40017 Hartree 2188.33793 4325.38959 734.84965 -148.97876 10.60322 -319.28655 E(xc) -406.00045 -406.49059 -406.83470 0.16191 -0.04200 -0.37398 Local -3635.54629 -7971.44005 -531.96113 331.93085 13.47445 736.09901 n-local -304.34559 -307.83224 -305.50086 -3.60617 -4.13264 1.91146 augment 147.54655 153.82053 150.15648 1.33946 3.29931 -1.51195 Kinetic 1596.10364 1634.16454 1619.90682 2.11879 18.74426 1.01758 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3356717 -17.4397016 -15.0396876 -3.4943561 -0.0434593 1.4553935 in kB -16.5595788 -27.9414946 -24.0962466 -5.5985780 -0.0696296 2.3317985 external PRESSURE = -22.8657733 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 ----------------------------------------------------------------------------------------------- 0.144E+02 -.275E+02 -.600E+01 -.162E+02 0.275E+02 0.671E+01 0.220E+01 -.624E+00 -.921E+00 0.208E-02 -.439E-02 -.202E-03 -.143E+02 -.243E+02 -.234E+02 0.367E+01 0.165E+02 0.253E+02 0.108E+02 0.930E+01 -.601E+01 -.211E-02 0.424E-02 0.131E-02 0.818E+02 0.213E+02 -.699E+02 -.977E+02 -.333E+02 0.767E+02 0.154E+02 0.117E+02 -.669E+01 -.119E-02 0.500E-02 0.815E-03 0.334E+02 -.205E+03 0.327E+03 -.312E+02 0.231E+03 -.370E+03 -.204E+01 -.267E+02 0.426E+02 0.115E-02 -.516E-02 0.228E-02 -.144E+03 -.197E+03 -.302E+03 0.168E+03 0.223E+03 0.338E+03 -.237E+02 -.266E+02 -.356E+02 -.352E-03 -.577E-02 -.222E-02 0.379E+03 -.639E+02 -.108E+03 -.428E+03 0.558E+02 0.122E+03 0.488E+02 0.811E+01 -.134E+02 0.515E-02 -.278E-02 -.895E-03 0.347E+03 -.118E+02 -.213E+03 -.389E+03 0.277E+02 0.236E+03 0.417E+02 -.152E+02 -.229E+02 0.245E-02 0.438E-02 -.669E-03 -.285E+02 0.267E+03 -.291E+03 0.385E+02 -.311E+03 0.322E+03 -.877E+01 0.427E+02 -.298E+02 -.354E-02 0.996E-03 0.230E-02 -.419E+03 -.164E+03 0.997E+02 0.461E+03 0.171E+03 -.115E+03 -.425E+02 -.771E+01 0.154E+02 -.128E-01 0.300E-02 0.557E-02 0.230E+03 0.172E+03 0.334E+03 -.242E+03 -.189E+03 -.373E+03 0.116E+02 0.174E+02 0.408E+02 -.395E-02 0.188E-02 0.591E-03 -.133E+03 0.144E+02 0.360E+03 0.134E+03 -.822E+01 -.375E+03 -.158E+01 -.676E+01 0.165E+02 -.113E-01 0.134E-01 -.609E-02 -.388E+03 0.204E+03 -.999E+02 0.399E+03 -.212E+03 0.106E+03 -.110E+02 0.725E+01 -.657E+01 0.420E-02 -.158E-02 0.559E-02 ----------------------------------------------------------------------------------------------- -.409E+02 -.129E+02 0.654E+01 0.114E-12 0.114E-12 0.270E-12 0.409E+02 0.129E+02 -.656E+01 -.202E-01 0.132E-01 0.839E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.09354 7.63550 5.38582 0.412474 -0.599415 -0.205639 3.10171 3.84022 5.40187 0.110532 1.501126 -4.052205 3.81355 5.96841 5.22320 -0.490134 -0.402194 0.122204 3.16426 8.46711 4.02998 0.078612 -0.372207 0.303735 3.84772 8.46471 6.51065 -0.036192 -0.220067 -0.172387 1.59779 7.38810 5.79568 -0.397044 -0.000093 0.113178 1.80842 4.38490 6.12028 -0.333832 0.737969 0.122802 3.42359 2.61706 6.29590 1.259233 -0.581437 0.738591 5.11355 6.33765 4.77494 -0.339605 -0.213144 0.523890 2.62753 3.23217 3.93885 -0.103290 0.786840 1.664979 4.79618 4.11060 3.99663 -0.402314 -0.613152 0.874165 5.85620 3.28108 4.99890 0.241559 -0.024225 -0.033312 ----------------------------------------------------------------------------------- total drift: -0.016672 0.008372 -0.011362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -57.4028524194 eV energy without entropy= -57.4051933724 energy(sigma->0) = -57.40363274 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.928 0.486 2.038 2 0.603 0.829 0.429 1.861 3 1.021 1.891 0.020 2.933 4 1.476 3.740 0.006 5.222 5 1.476 3.742 0.006 5.224 6 1.476 3.751 0.006 5.233 7 1.477 3.749 0.006 5.232 8 1.478 3.752 0.007 5.237 9 1.495 3.629 0.011 5.135 10 1.478 3.721 0.005 5.204 11 1.508 3.558 0.004 5.069 12 1.506 3.540 0.003 5.050 -------------------------------------------------- tot 15.62 36.83 0.99 53.44 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 195.467 User time (sec): 194.463 System time (sec): 1.004 Elapsed time (sec): 195.743 Maximum memory used (kb): 914344. Average memory used (kb): N/A Minor page faults: 200181 Major page faults: 0 Voluntary context switches: 5837