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 23:35:11 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 0.313 0.770 0.529- 4 1.58 6 1.58 5 1.59 3 1.95 2 0.340 0.341 0.538- 8 1.55 10 1.63 7 1.65 12 1.75 11 2.10 3 0.415 0.604 0.515- 9 1.40 11 1.65 1 1.95 4 0.318 0.855 0.397- 1 1.58 5 0.385 0.848 0.647- 1 1.59 6 0.167 0.732 0.575- 1 1.58 7 0.220 0.429 0.608- 2 1.65 8 0.322 0.219 0.631- 2 1.55 9 0.536 0.665 0.478- 3 1.40 10 0.269 0.307 0.395- 2 1.63 11 0.427 0.480 0.407- 3 1.65 2 2.10 12 0.514 0.323 0.528- 2 1.75 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) 0.312703140 0.769543130 0.528962360 0.340060010 0.340931760 0.537811030 0.415300360 0.604372840 0.515083470 0.317529550 0.855421650 0.396907320 0.384948650 0.847690080 0.647004950 0.166540200 0.732165700 0.574591640 0.219605920 0.429430160 0.607851150 0.322219720 0.218765070 0.630864040 0.535641140 0.664647270 0.477837840 0.268991420 0.306787880 0.395492560 0.426739890 0.480493640 0.406674890 0.514123740 0.322502640 0.528189490 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) 0.31270314 0.76954313 0.52896236 0.34006001 0.34093176 0.53781103 0.41530036 0.60437284 0.51508347 0.31752955 0.85542165 0.39690732 0.38494865 0.84769008 0.64700495 0.16654020 0.73216570 0.57459164 0.21960592 0.42943016 0.60785115 0.32221972 0.21876507 0.63086404 0.53564114 0.66464727 0.47783784 0.26899142 0.30678788 0.39549256 0.42673989 0.48049364 0.40667489 0.51412374 0.32250264 0.52818949 position of ions in cartesian coordinates (Angst): 3.12703140 7.69543130 5.28962360 3.40060010 3.40931760 5.37811030 4.15300360 6.04372840 5.15083470 3.17529550 8.55421650 3.96907320 3.84948650 8.47690080 6.47004950 1.66540200 7.32165700 5.74591640 2.19605920 4.29430160 6.07851150 3.22219720 2.18765070 6.30864040 5.35641140 6.64647270 4.77837840 2.68991420 3.06787880 3.95492560 4.26739890 4.80493640 4.06674890 5.14123740 3.22502640 5.28189490 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2266 Maximum index for augmentation-charges 4044 (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) : 0.7982345E+03 (-0.2582706E+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 = 1870.77130310 -Hartree energ DENC = -7377.06644471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12650023 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01603151 eigenvalues EBANDS = -443.39473099 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.23446477 eV energy without entropy = 798.25049628 energy(sigma->0) = 798.23980861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6913161E+03 (-0.6730843E+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 = 1870.77130310 -Hartree energ DENC = -7377.06644471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12650023 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00330242 eigenvalues EBANDS = -1134.73019317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.91833651 eV energy without entropy = 106.91503409 energy(sigma->0) = 106.91723570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1678528E+03 (-0.1672136E+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 = 1870.77130310 -Hartree energ DENC = -7377.06644471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12650023 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01208476 eigenvalues EBANDS = -1302.59173924 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.93442721 eV energy without entropy = -60.94651197 energy(sigma->0) = -60.93845547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.5213830E+01 (-0.5181081E+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 = 1870.77130310 -Hartree energ DENC = -7377.06644471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12650023 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01160022 eigenvalues EBANDS = -1307.80508518 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.14825769 eV energy without entropy = -66.15985791 energy(sigma->0) = -66.15212443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.6340050E-01 (-0.6328514E-01) number of electron 75.9999902 magnetization augmentation part 12.0575459 magnetization Broyden mixing: rms(total) = 0.19007E+01 rms(broyden)= 0.18967E+01 rms(prec ) = 0.22418E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7377.06644471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.12650023 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1307.86848183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.21165819 eV energy without entropy = -66.22325456 energy(sigma->0) = -66.21552365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5238014E+01 (-0.2042993E+01) number of electron 75.9999904 magnetization augmentation part 11.1520470 magnetization Broyden mixing: rms(total) = 0.10361E+01 rms(broyden)= 0.10350E+01 rms(prec ) = 0.11035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7475.97467954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74307552 PAW double counting = 6410.60556904 -6425.33930110 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1207.52371171 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.97364450 eV energy without entropy = -60.98524089 energy(sigma->0) = -60.97750996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.2291559E+00 (-0.1733437E+00) number of electron 75.9999905 magnetization augmentation part 11.1665196 magnetization Broyden mixing: rms(total) = 0.42166E+00 rms(broyden)= 0.42151E+00 rms(prec ) = 0.48012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 0.9905 1.4986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7481.47314983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22984691 PAW double counting = 7540.70025379 -7553.88304582 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1203.83379705 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.74448865 eV energy without entropy = -60.75608511 energy(sigma->0) = -60.74835413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.7098391E-01 (-0.3193048E-01) number of electron 75.9999902 magnetization augmentation part 11.1395105 magnetization Broyden mixing: rms(total) = 0.19750E+00 rms(broyden)= 0.19722E+00 rms(prec ) = 0.23432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.9298 1.1460 0.7571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7487.38044203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64647102 PAW double counting = 8155.06436857 -8167.54117681 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1198.97812879 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.67350473 eV energy without entropy = -60.68510115 energy(sigma->0) = -60.67737021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2479081E-01 (-0.9109495E-02) number of electron 75.9999903 magnetization augmentation part 11.1511601 magnetization Broyden mixing: rms(total) = 0.61181E-01 rms(broyden)= 0.61001E-01 rms(prec ) = 0.91268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.3648 1.1381 1.1381 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7489.20986192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.80696515 PAW double counting = 8443.02831504 -8455.07106783 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1197.71846768 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.64871393 eV energy without entropy = -60.66031035 energy(sigma->0) = -60.65257940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5205922E-02 (-0.2531494E-02) number of electron 75.9999903 magnetization augmentation part 11.1438362 magnetization Broyden mixing: rms(total) = 0.30161E-01 rms(broyden)= 0.30137E-01 rms(prec ) = 0.50610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 2.4574 1.6242 0.9806 0.8787 0.6998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.55497606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96071339 PAW double counting = 8545.09416484 -8556.98674485 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1195.67206864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.64350800 eV energy without entropy = -60.65510444 energy(sigma->0) = -60.64737348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.8583466E-03 (-0.5486103E-03) number of electron 75.9999902 magnetization augmentation part 11.1424658 magnetization Broyden mixing: rms(total) = 0.14915E-01 rms(broyden)= 0.14890E-01 rms(prec ) = 0.32035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.5497 2.0561 0.7007 0.9955 1.0097 1.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7492.16207374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98761514 PAW double counting = 8514.51603491 -8526.38542612 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -1195.11420328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.64264966 eV energy without entropy = -60.65424621 energy(sigma->0) = -60.64651517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.1228843E-02 (-0.1925164E-03) number of electron 75.9999902 magnetization augmentation part 11.1433859 magnetization Broyden mixing: rms(total) = 0.73844E-02 rms(broyden)= 0.73783E-02 rms(prec ) = 0.20094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 2.8198 2.3331 1.2100 0.7006 1.0072 0.9529 0.9529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7492.18416148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98191465 PAW double counting = 8483.39769548 -8495.26191585 entropy T*S EENTRO = 0.01159688 eigenvalues EBANDS = -1195.09281506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.64387850 eV energy without entropy = -60.65547538 energy(sigma->0) = -60.64774413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2809450E-02 (-0.1397160E-03) number of electron 75.9999902 magnetization augmentation part 11.1431720 magnetization Broyden mixing: rms(total) = 0.84123E-02 rms(broyden)= 0.83994E-02 rms(prec ) = 0.13215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 3.3473 2.4324 1.8337 0.9931 0.9931 0.7070 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7492.11687235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97318181 PAW double counting = 8469.86551068 -8481.73608955 entropy T*S EENTRO = 0.01159778 eigenvalues EBANDS = -1195.14782319 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.64668795 eV energy without entropy = -60.65828573 energy(sigma->0) = -60.65055388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2480489E-02 (-0.8747532E-04) number of electron 75.9999902 magnetization augmentation part 11.1424491 magnetization Broyden mixing: rms(total) = 0.48937E-02 rms(broyden)= 0.48893E-02 rms(prec ) = 0.78750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5353 3.8107 2.4226 2.1429 1.0164 1.0164 1.0067 0.6998 0.8510 0.8510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7492.04297686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96932870 PAW double counting = 8479.35127899 -8491.22632480 entropy T*S EENTRO = 0.01159860 eigenvalues EBANDS = -1195.21587995 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.64916844 eV energy without entropy = -60.66076704 energy(sigma->0) = -60.65303464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1566937E-02 (-0.1761365E-04) number of electron 75.9999902 magnetization augmentation part 11.1427027 magnetization Broyden mixing: rms(total) = 0.20836E-02 rms(broyden)= 0.20824E-02 rms(prec ) = 0.44764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6577 4.6579 2.6181 2.1864 1.2793 1.2793 0.7025 0.9863 0.9863 0.9406 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.94340894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96338040 PAW double counting = 8488.51382635 -8500.38791062 entropy T*S EENTRO = 0.01159877 eigenvalues EBANDS = -1195.31202823 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65073538 eV energy without entropy = -60.66233415 energy(sigma->0) = -60.65460163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1072550E-02 (-0.7442079E-05) number of electron 75.9999902 magnetization augmentation part 11.1428414 magnetization Broyden mixing: rms(total) = 0.11564E-02 rms(broyden)= 0.11560E-02 rms(prec ) = 0.25611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8264 6.0857 2.9675 2.3925 2.0460 0.7022 1.0349 1.0349 0.9940 0.9940 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.89635453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96007056 PAW double counting = 8491.36790935 -8503.24345658 entropy T*S EENTRO = 0.01159883 eigenvalues EBANDS = -1195.35538245 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65180793 eV energy without entropy = -60.66340676 energy(sigma->0) = -60.65567420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.6851791E-03 (-0.5149745E-05) number of electron 75.9999902 magnetization augmentation part 11.1428392 magnetization Broyden mixing: rms(total) = 0.10632E-02 rms(broyden)= 0.10630E-02 rms(prec ) = 0.14586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8757 6.7627 3.1150 2.5043 1.9618 1.4028 1.2489 0.7021 1.0151 0.9676 0.9676 0.9307 0.9307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.88244617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95943414 PAW double counting = 8492.79411921 -8504.67036035 entropy T*S EENTRO = 0.01159881 eigenvalues EBANDS = -1195.36864564 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65249310 eV energy without entropy = -60.66409192 energy(sigma->0) = -60.65635938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2182668E-03 (-0.1235173E-05) number of electron 75.9999902 magnetization augmentation part 11.1427728 magnetization Broyden mixing: rms(total) = 0.49716E-03 rms(broyden)= 0.49691E-03 rms(prec ) = 0.70292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9212 7.1142 3.5228 2.5832 2.2127 1.9178 0.7022 1.0453 1.0453 1.0191 1.0191 0.9912 0.9011 0.9011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.88331005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95998181 PAW double counting = 8491.31447567 -8503.19056998 entropy T*S EENTRO = 0.01159880 eigenvalues EBANDS = -1195.36869450 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65271137 eV energy without entropy = -60.66431017 energy(sigma->0) = -60.65657764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.7149444E-04 (-0.5229395E-06) number of electron 75.9999902 magnetization augmentation part 11.1428326 magnetization Broyden mixing: rms(total) = 0.19889E-03 rms(broyden)= 0.19869E-03 rms(prec ) = 0.30092E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9996 7.7664 4.1345 2.7009 2.4154 1.8766 1.2799 1.2799 0.7021 1.0255 1.0255 0.9783 0.9783 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.87530426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95963669 PAW double counting = 8490.24318590 -8502.11910586 entropy T*S EENTRO = 0.01159874 eigenvalues EBANDS = -1195.37660097 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65278287 eV energy without entropy = -60.66438161 energy(sigma->0) = -60.65664911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.2621635E-04 (-0.2330658E-06) number of electron 75.9999902 magnetization augmentation part 11.1428268 magnetization Broyden mixing: rms(total) = 0.16858E-03 rms(broyden)= 0.16845E-03 rms(prec ) = 0.21925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9853 8.0331 4.3460 2.8141 2.4433 1.9588 1.4287 1.0941 1.0941 0.7021 1.0936 1.0936 0.9059 0.9059 0.9334 0.9334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.87498928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95969424 PAW double counting = 8490.18102530 -8502.05699357 entropy T*S EENTRO = 0.01159874 eigenvalues EBANDS = -1195.37695140 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65280908 eV energy without entropy = -60.66440782 energy(sigma->0) = -60.65667533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1126872E-04 (-0.5958805E-07) number of electron 75.9999902 magnetization augmentation part 11.1428197 magnetization Broyden mixing: rms(total) = 0.83562E-04 rms(broyden)= 0.83536E-04 rms(prec ) = 0.11524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0302 8.1588 4.6610 2.9297 2.4009 2.4009 1.7840 1.2728 1.2728 0.7021 0.9121 0.9121 1.0514 1.0514 1.0018 1.0018 0.9697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.87476833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95973147 PAW double counting = 8490.28072989 -8502.15662143 entropy T*S EENTRO = 0.01159874 eigenvalues EBANDS = -1195.37729758 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65282035 eV energy without entropy = -60.66441910 energy(sigma->0) = -60.65668660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.1040655E-04 (-0.5400817E-07) number of electron 75.9999902 magnetization augmentation part 11.1428152 magnetization Broyden mixing: rms(total) = 0.46180E-04 rms(broyden)= 0.46084E-04 rms(prec ) = 0.61529E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 8.1964 4.8223 3.1811 2.5543 2.3167 1.8218 1.2180 1.2180 0.7021 0.9137 0.9137 1.0403 1.0403 1.0894 1.0894 0.9643 0.9643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.87272610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95968358 PAW double counting = 8490.43561534 -8502.31140967 entropy T*S EENTRO = 0.01159875 eigenvalues EBANDS = -1195.37939954 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65283076 eV energy without entropy = -60.66442951 energy(sigma->0) = -60.65669701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.2109592E-05 (-0.8218192E-08) number of electron 75.9999902 magnetization augmentation part 11.1428152 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1870.77130310 -Hartree energ DENC = -7491.87207314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95967128 PAW double counting = 8490.41652549 -8502.29236031 entropy T*S EENTRO = 0.01159875 eigenvalues EBANDS = -1195.38000182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.65283287 eV energy without entropy = -60.66443162 energy(sigma->0) = -60.65669912 -------------------------------------------------------------------------------------------------------- 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 -96.9774 2 -95.6951 3 -77.7715 4 -86.6568 5 -86.6543 6 -86.6244 7 -85.0758 8 -84.9045 9 -87.6615 10 -84.6621 11 -86.7022 12 -84.1103 E-fermi : -7.0807 XC(G=0): -2.1759 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.5068 2.00000 2 -31.2618 2.00000 3 -30.6260 2.00000 4 -30.5663 2.00000 5 -30.1339 2.00000 6 -29.6372 2.00000 7 -28.8363 2.00000 8 -28.5986 2.00000 9 -27.7515 2.00000 10 -20.7284 2.00000 11 -15.1721 2.00000 12 -14.1850 2.00000 13 -13.8575 2.00000 14 -13.5217 2.00000 15 -12.9730 2.00000 16 -12.8525 2.00000 17 -12.5467 2.00000 18 -11.7413 2.00000 19 -11.6099 2.00000 20 -11.4765 2.00000 21 -11.4310 2.00000 22 -11.4133 2.00000 23 -11.2061 2.00000 24 -11.0198 2.00000 25 -10.8690 2.00000 26 -10.7969 2.00000 27 -10.5667 2.00000 28 -10.4284 2.00000 29 -10.2475 2.00000 30 -9.8759 2.00000 31 -9.7765 2.00000 32 -9.5305 2.00000 33 -9.0069 2.00000 34 -8.7836 2.00000 35 -8.6102 2.00000 36 -8.4590 2.00000 37 -7.8023 2.00000 38 -7.2477 1.99709 39 -5.3458 -0.00000 40 -1.9962 -0.00000 41 -1.4642 0.00000 42 -0.7537 0.00000 43 0.5757 0.00000 44 0.9232 0.00000 45 1.2551 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.5079 2.00000 2 -31.2632 2.00000 3 -30.6274 2.00000 4 -30.5674 2.00000 5 -30.1351 2.00000 6 -29.6385 2.00000 7 -28.8379 2.00000 8 -28.5999 2.00000 9 -27.7529 2.00000 10 -20.7287 2.00000 11 -15.1729 2.00000 12 -14.1859 2.00000 13 -13.8585 2.00000 14 -13.5223 2.00000 15 -12.9738 2.00000 16 -12.8535 2.00000 17 -12.5477 2.00000 18 -11.7424 2.00000 19 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152.14407 151.48969 -1.87653 -1.75846 2.13251 Kinetic 1601.37701 1627.93275 1624.90623 -15.32173 -17.32749 17.57246 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -18.1581102 -9.7706737 -12.5167294 3.1682425 -5.3128206 2.6642010 in kB -29.0925125 -15.6543520 -20.0540200 5.0760864 -8.5120807 4.2685225 external PRESSURE = -21.6002948 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 ----------------------------------------------------------------------------------------------- 0.269E+02 -.140E+02 0.512E+01 -.295E+02 0.169E+02 -.528E+01 0.252E+01 -.350E+01 -.197E+00 0.211E-04 0.116E-04 0.435E-04 -.190E+02 0.143E+02 -.361E+02 0.131E+02 -.247E+02 0.372E+02 0.706E+01 0.102E+02 -.323E+01 -.840E-06 0.451E-04 -.650E-04 0.545E+02 -.187E+02 -.115E+03 -.660E+02 0.354E+01 0.143E+03 0.126E+02 0.151E+02 -.279E+02 -.134E-04 0.466E-04 -.310E-04 0.497E+02 -.196E+03 0.329E+03 -.482E+02 0.225E+03 -.372E+03 -.160E+01 -.289E+02 0.433E+02 0.144E-03 -.740E-04 -.307E-04 -.128E+03 -.182E+03 -.315E+03 0.150E+03 0.208E+03 0.353E+03 -.225E+02 -.267E+02 -.382E+02 0.399E-04 0.111E-04 0.533E-04 0.383E+03 -.297E+02 -.108E+03 -.431E+03 0.172E+02 0.124E+03 0.484E+02 0.124E+02 -.156E+02 0.167E-03 -.747E-04 0.496E-05 0.327E+03 -.605E+02 -.240E+03 -.361E+03 0.799E+02 0.259E+03 0.353E+02 -.188E+02 -.192E+02 -.317E-04 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-0.359667 3.40060 3.40932 5.37811 1.168693 -0.193793 -2.080662 4.15300 6.04373 5.15083 1.128153 -0.027702 -0.123655 3.17530 8.55422 3.96907 -0.013075 -0.155058 0.000672 3.84949 8.47690 6.47005 -0.014204 -0.592234 -0.411815 1.66540 7.32166 5.74592 0.157180 -0.079220 -0.175688 2.19606 4.29430 6.07851 1.700166 0.598346 -0.555599 3.22220 2.18765 6.30864 -0.208308 -1.931475 1.295956 5.35641 6.64647 4.77838 0.094186 0.193035 0.368019 2.68991 3.06788 3.95493 0.437902 -0.332787 0.640750 4.26740 4.80494 4.06675 -1.896186 3.021720 0.448329 5.14124 3.22503 5.28189 -2.508716 0.015104 0.953361 ----------------------------------------------------------------------------------- total drift: -0.035751 0.023840 0.019026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -60.6528328673 eV energy without entropy= -60.6644316181 energy(sigma->0) = -60.65669912 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.626 0.902 0.464 1.993 2 0.594 0.856 0.465 1.916 3 1.078 1.762 0.028 2.868 4 1.478 3.740 0.006 5.224 5 1.478 3.733 0.006 5.217 6 1.478 3.739 0.006 5.224 7 1.476 3.728 0.005 5.209 8 1.473 3.777 0.007 5.257 9 1.496 3.638 0.013 5.147 10 1.474 3.743 0.005 5.223 11 1.505 3.600 0.005 5.111 12 1.478 3.702 0.004 5.185 -------------------------------------------------- tot 15.64 36.92 1.02 53.57 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 188.888 User time (sec): 188.040 System time (sec): 0.848 Elapsed time (sec): 189.088 Maximum memory used (kb): 914016. Average memory used (kb): N/A Minor page faults: 175406 Major page faults: 0 Voluntary context switches: 2371