vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:54:55 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 0.316 0.765 0.532- 4 1.58 6 1.58 5 1.58 3 1.83 2 0.338 0.311 0.536- 12 1.58 10 1.58 8 1.58 7 1.59 3 0.427 0.620 0.524- 9 1.42 11 1.45 1 1.83 4 0.320 0.842 0.394- 1 1.58 5 0.373 0.854 0.649- 1 1.58 6 0.169 0.719 0.567- 1 1.58 7 0.254 0.433 0.594- 2 1.59 8 0.329 0.199 0.648- 2 1.58 9 0.552 0.678 0.489- 3 1.42 10 0.268 0.269 0.401- 2 1.58 11 0.388 0.552 0.402- 3 1.45 12 0.492 0.331 0.510- 2 1.58 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) 0.315602910 0.765116240 0.531798860 0.337840710 0.310884790 0.536312220 0.426641700 0.620058130 0.524080710 0.319682880 0.841510630 0.393739630 0.373031690 0.853803950 0.649384420 0.168721100 0.719157140 0.567150370 0.254372600 0.432787870 0.594393120 0.329026230 0.199355080 0.648159570 0.551500280 0.678199020 0.489319530 0.267675110 0.268823750 0.401150770 0.388041430 0.552416610 0.401581870 0.492267110 0.330638570 0.510199730 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) 0.31560291 0.76511624 0.53179886 0.33784071 0.31088479 0.53631222 0.42664170 0.62005813 0.52408071 0.31968288 0.84151063 0.39373963 0.37303169 0.85380395 0.64938442 0.16872110 0.71915714 0.56715037 0.25437260 0.43278787 0.59439312 0.32902623 0.19935508 0.64815957 0.55150028 0.67819902 0.48931953 0.26767511 0.26882375 0.40115077 0.38804143 0.55241661 0.40158187 0.49226711 0.33063857 0.51019973 position of ions in cartesian coordinates (Angst): 3.15602910 7.65116240 5.31798860 3.37840710 3.10884790 5.36312220 4.26641700 6.20058130 5.24080710 3.19682880 8.41510630 3.93739630 3.73031690 8.53803950 6.49384420 1.68721100 7.19157140 5.67150370 2.54372600 4.32787870 5.94393120 3.29026230 1.99355080 6.48159570 5.51500280 6.78199020 4.89319530 2.67675110 2.68823750 4.01150770 3.88041430 5.52416610 4.01581870 4.92267110 3.30638570 5.10199730 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2277 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7922380E+03 (-0.2604103E+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 = 1941.40951863 -Hartree energ DENC = -7433.67848937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71440271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00763581 eigenvalues EBANDS = -464.01361487 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.23804995 eV energy without entropy = 792.24568576 energy(sigma->0) = 792.24059522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6922698E+03 (-0.6752518E+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 = 1941.40951863 -Hartree energ DENC = -7433.67848937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71440271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00765089 eigenvalues EBANDS = -1156.29867390 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.96827762 eV energy without entropy = 99.96062673 energy(sigma->0) = 99.96572733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1632779E+03 (-0.1629203E+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 = 1941.40951863 -Hartree energ DENC = -7433.67848937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71440271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00489619 eigenvalues EBANDS = -1319.57384849 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30965167 eV energy without entropy = -63.31454786 energy(sigma->0) = -63.31128373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.4689999E+01 (-0.4678682E+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 = 1941.40951863 -Hartree energ DENC = -7433.67848937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71440271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164823 eigenvalues EBANDS = -1324.27059992 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.99965106 eV energy without entropy = -68.01129929 energy(sigma->0) = -68.00353380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) :-0.6594466E-01 (-0.6571488E-01) number of electron 76.0000523 magnetization augmentation part 12.0651052 magnetization Broyden mixing: rms(total) = 0.19855E+01 rms(broyden)= 0.19810E+01 rms(prec ) = 0.22721E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7433.67848937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.71440271 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1324.33649276 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.06559572 eV energy without entropy = -68.07719213 energy(sigma->0) = -68.06946119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) : 0.4614031E+01 (-0.1882943E+01) number of electron 76.0000491 magnetization augmentation part 11.2348929 magnetization Broyden mixing: rms(total) = 0.10923E+01 rms(broyden)= 0.10915E+01 rms(prec ) = 0.11426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7533.00972839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31939436 PAW double counting = 6581.13550827 -6595.88404975 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1224.16630770 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.45156443 eV energy without entropy = -63.46316080 energy(sigma->0) = -63.45542989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.1503738E+00 (-0.9455936E-01) number of electron 76.0000492 magnetization augmentation part 11.2055004 magnetization Broyden mixing: rms(total) = 0.39938E+00 rms(broyden)= 0.39935E+00 rms(prec ) = 0.43249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 1.0626 1.6166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7545.09170999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18854118 PAW double counting = 8092.57944196 -8105.96825434 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1214.16282829 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30119066 eV energy without entropy = -63.31278706 energy(sigma->0) = -63.30505612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.4044427E-02 (-0.9085326E-02) number of electron 76.0000492 magnetization augmentation part 11.2079925 magnetization Broyden mixing: rms(total) = 0.13616E+00 rms(broyden)= 0.13615E+00 rms(prec ) = 0.15225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.3680 1.0876 1.0876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7551.58506583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62974821 PAW double counting = 8893.40149205 -8906.00683136 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1208.89010811 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.29714623 eV energy without entropy = -63.30874262 energy(sigma->0) = -63.30101169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.9779348E-02 (-0.1787704E-02) number of electron 76.0000491 magnetization augmentation part 11.2032897 magnetization Broyden mixing: rms(total) = 0.32118E-01 rms(broyden)= 0.32106E-01 rms(prec ) = 0.38869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 2.4258 1.6594 1.0127 1.0127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7556.93261639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96955261 PAW double counting = 9304.35567382 -9316.57576917 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1204.27738526 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30692558 eV energy without entropy = -63.31852197 energy(sigma->0) = -63.31079104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1913909E-02 (-0.5062121E-03) number of electron 76.0000491 magnetization augmentation part 11.2013879 magnetization Broyden mixing: rms(total) = 0.15525E-01 rms(broyden)= 0.15513E-01 rms(prec ) = 0.20251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.4724 1.8272 0.9628 0.9628 0.9476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7558.30977117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01929185 PAW double counting = 9271.57472031 -9283.76916181 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.97753748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30883949 eV energy without entropy = -63.32043588 energy(sigma->0) = -63.31270495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8693696E-03 (-0.6059134E-04) number of electron 76.0000491 magnetization augmentation part 11.2021605 magnetization Broyden mixing: rms(total) = 0.74526E-02 rms(broyden)= 0.74497E-02 rms(prec ) = 0.11944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4582 2.5323 2.0884 1.1413 1.1413 0.8423 1.0033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7558.60568742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02277434 PAW double counting = 9255.37572434 -9267.56235937 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.69377956 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30970886 eV energy without entropy = -63.32130525 energy(sigma->0) = -63.31357432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1347114E-02 (-0.3691981E-04) number of electron 76.0000491 magnetization augmentation part 11.2026947 magnetization Broyden mixing: rms(total) = 0.33067E-02 rms(broyden)= 0.33035E-02 rms(prec ) = 0.69250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 2.7436 2.4064 1.4749 1.0015 1.0015 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7559.06852868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02810998 PAW double counting = 9233.47603700 -9245.66265934 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1202.23763374 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31105597 eV energy without entropy = -63.32265237 energy(sigma->0) = -63.31492144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.9579095E-03 (-0.1471995E-04) number of electron 76.0000491 magnetization augmentation part 11.2024084 magnetization Broyden mixing: rms(total) = 0.34173E-02 rms(broyden)= 0.34166E-02 rms(prec ) = 0.50813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 2.9285 2.4122 1.9166 1.1403 1.1403 1.0185 0.8998 0.8998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7559.45866418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03461222 PAW double counting = 9226.09410998 -9238.28346794 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.85222278 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31201388 eV energy without entropy = -63.32361028 energy(sigma->0) = -63.31587935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) :-0.7908562E-03 (-0.1685567E-04) number of electron 76.0000491 magnetization augmentation part 11.2016004 magnetization Broyden mixing: rms(total) = 0.16729E-02 rms(broyden)= 0.16717E-02 rms(prec ) = 0.28440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5852 3.2970 2.4721 2.2893 1.3298 1.0373 1.0373 0.8744 0.9647 0.9647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7559.77949845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.04028222 PAW double counting = 9233.38311847 -9245.57351142 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.53681437 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31280474 eV energy without entropy = -63.32440113 energy(sigma->0) = -63.31667020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 755 total energy-change (2. order) :-0.3102359E-03 (-0.3553827E-05) number of electron 76.0000491 magnetization augmentation part 11.2020323 magnetization Broyden mixing: rms(total) = 0.69417E-03 rms(broyden)= 0.69314E-03 rms(prec ) = 0.15051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 4.1574 2.6447 2.2268 1.5525 1.0706 1.0706 1.1449 0.9557 0.9231 0.9231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7559.85813689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03738901 PAW double counting = 9235.48582562 -9247.67342401 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.45838752 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31311497 eV energy without entropy = -63.32471137 energy(sigma->0) = -63.31698044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.2099538E-03 (-0.1752582E-05) number of electron 76.0000491 magnetization augmentation part 11.2020640 magnetization Broyden mixing: rms(total) = 0.48018E-03 rms(broyden)= 0.47959E-03 rms(prec ) = 0.93418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7309 4.8293 2.6744 2.3264 1.8625 1.1666 1.1666 1.1019 1.1019 0.9273 0.9415 0.9415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7559.94765963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03730862 PAW double counting = 9235.67911438 -9247.86715008 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.36855703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31332493 eV energy without entropy = -63.32492132 energy(sigma->0) = -63.31719039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1348942E-03 (-0.7953910E-06) number of electron 76.0000491 magnetization augmentation part 11.2020777 magnetization Broyden mixing: rms(total) = 0.27738E-03 rms(broyden)= 0.27726E-03 rms(prec ) = 0.54409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 6.0261 2.9261 2.5022 2.1128 1.5350 1.1026 1.1026 1.0867 1.0867 0.9235 0.9235 0.8990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7559.98311279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03747393 PAW double counting = 9235.87511838 -9248.06299797 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.33356017 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31345982 eV energy without entropy = -63.32505622 energy(sigma->0) = -63.31732529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.8812680E-04 (-0.5810294E-06) number of electron 76.0000491 magnetization augmentation part 11.2020413 magnetization Broyden mixing: rms(total) = 0.17106E-03 rms(broyden)= 0.17096E-03 rms(prec ) = 0.30060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8933 6.4765 3.0864 2.5775 2.3712 1.6275 1.2572 1.2572 1.0556 1.0556 0.9320 0.9320 1.0506 0.9334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7560.00938624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03785926 PAW double counting = 9235.54066896 -9247.72884914 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.30745960 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31354795 eV energy without entropy = -63.32514434 energy(sigma->0) = -63.31741341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3863057E-04 (-0.2480318E-06) number of electron 76.0000491 magnetization augmentation part 11.2020532 magnetization Broyden mixing: rms(total) = 0.12391E-03 rms(broyden)= 0.12382E-03 rms(prec ) = 0.17706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9305 7.0318 3.5987 2.6590 2.3089 1.9232 1.4420 1.1182 1.1182 1.0900 1.0900 0.9289 0.9289 0.9214 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7560.01041007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03766287 PAW double counting = 9235.13494814 -9247.32313411 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.30627221 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31358658 eV energy without entropy = -63.32518297 energy(sigma->0) = -63.31745204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.1331116E-04 (-0.9307033E-07) number of electron 76.0000491 magnetization augmentation part 11.2020534 magnetization Broyden mixing: rms(total) = 0.98783E-04 rms(broyden)= 0.98757E-04 rms(prec ) = 0.13144E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9048 7.0675 3.7664 2.6276 2.2689 2.0193 1.2256 1.2256 0.9402 0.9402 1.1046 1.1046 1.1834 1.1834 0.9163 0.9981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7560.01226063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03764386 PAW double counting = 9235.23915764 -9247.42726776 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.30449182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31359989 eV energy without entropy = -63.32519628 energy(sigma->0) = -63.31746535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.7707063E-05 (-0.5163189E-07) number of electron 76.0000491 magnetization augmentation part 11.2020534 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1941.40951863 -Hartree energ DENC = -7560.01464126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03775409 PAW double counting = 9235.28824926 -9247.47640633 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.30218217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31360760 eV energy without entropy = -63.32520399 energy(sigma->0) = -63.31747306 -------------------------------------------------------------------------------------------------------- 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 -96.1087 2 -95.7673 3 -76.8343 4 -86.0879 5 -86.0854 6 -86.1400 7 -85.6576 8 -85.5220 9 -86.3852 10 -85.6537 11 -86.3455 12 -85.6338 E-fermi : -6.2761 XC(G=0): -2.1577 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7232 2.00000 2 -30.7341 2.00000 3 -30.5201 2.00000 4 -30.0926 2.00000 5 -30.0728 2.00000 6 -29.8472 2.00000 7 -29.6886 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2.00000 11 -14.5828 2.00000 12 -13.9984 2.00000 13 -13.8972 2.00000 14 -13.1100 2.00000 15 -12.5673 2.00000 16 -12.3562 2.00000 17 -12.2233 2.00000 18 -12.1636 2.00000 19 -12.0838 2.00000 20 -11.7482 2.00000 21 -11.0481 2.00000 22 -10.9767 2.00000 23 -10.9700 2.00000 24 -10.7552 2.00000 25 -10.5108 2.00000 26 -10.4906 2.00000 27 -10.4724 2.00000 28 -10.4623 2.00000 29 -10.4264 2.00000 30 -10.3114 2.00000 31 -9.9519 2.00000 32 -9.7946 2.00000 33 -9.7448 2.00000 34 -9.5628 2.00000 35 -9.4931 2.00000 36 -9.3995 2.00000 37 -9.2729 2.00000 38 -6.4445 2.00005 39 -1.8748 -0.00000 40 -1.4219 -0.00000 41 -0.6956 0.00000 42 0.3410 0.00000 43 0.7833 0.00000 44 1.4530 0.00000 45 1.5344 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -31.7241 2.00000 2 -30.7354 2.00000 3 -30.5214 2.00000 4 -30.0936 2.00000 5 -30.0741 2.00000 6 -29.8490 2.00000 7 -29.6898 2.00000 8 -29.6295 2.00000 9 -29.4752 2.00000 10 -20.0513 2.00000 11 -14.5828 2.00000 12 -13.9960 2.00000 13 -13.8988 2.00000 14 -13.1102 2.00000 15 -12.5748 2.00000 16 -12.3579 2.00000 17 -12.2029 2.00000 18 -12.1634 2.00000 19 -12.0874 2.00000 20 -11.7553 2.00000 21 -11.0388 2.00000 22 -10.9803 2.00000 23 -10.9706 2.00000 24 -10.7556 2.00000 25 -10.5190 2.00000 26 -10.5078 2.00000 27 -10.4741 2.00000 28 -10.4612 2.00000 29 -10.4150 2.00000 30 -10.3101 2.00000 31 -9.9516 2.00000 32 -9.7968 2.00000 33 -9.7310 2.00000 34 -9.5627 2.00000 35 -9.4946 2.00000 36 -9.3991 2.00000 37 -9.2765 2.00000 38 -6.4452 2.00151 39 -1.8790 -0.00000 40 -1.4081 -0.00000 41 -0.4737 0.00000 42 -0.2181 0.00000 43 1.3709 0.00000 44 1.6110 0.00000 45 1.6326 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -31.7242 2.00000 2 -30.7355 2.00000 3 -30.5211 2.00000 4 -30.0937 2.00000 5 -30.0743 2.00000 6 -29.8486 2.00000 7 -29.6900 2.00000 8 -29.6298 2.00000 9 -29.4749 2.00000 10 -20.0513 2.00000 11 -14.5826 2.00000 12 -13.9984 2.00000 13 -13.8971 2.00000 14 -13.1102 2.00000 15 -12.5673 2.00000 16 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0.36068 0.12594 -0.02290 Local -2270.58626 -9520.35646 -979.32191 -235.51781 -8.63173 323.60171 n-local -302.92558 -309.77719 -304.31777 1.96222 3.43765 -0.94886 augment 149.78561 153.92175 150.06875 -2.96740 -1.91167 0.22488 Kinetic 1608.35524 1643.95565 1615.65629 -22.25730 -18.39545 2.09009 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.6706267 -9.0986720 -10.6707647 1.3687314 -0.6629846 0.0945569 in kB -17.0962363 -14.5776860 -17.0964574 2.1929505 -1.0622189 0.1514969 external PRESSURE = -16.2567932 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 ----------------------------------------------------------------------------------------------- 0.351E+02 -.407E+02 -.221E+02 -.341E+02 0.403E+02 0.217E+02 -.828E+00 0.303E+00 0.392E+00 0.289E-04 0.119E-03 0.997E-04 0.107E+02 0.630E+02 -.172E+02 -.111E+02 -.646E+02 0.179E+02 0.193E+00 0.145E+01 -.412E+00 0.178E-03 -.550E-04 0.914E-04 -.465E+02 0.154E+02 -.197E+03 0.414E+02 -.335E+02 0.230E+03 0.506E+01 0.181E+02 -.333E+02 0.871E-05 0.236E-04 0.212E-03 0.571E+02 -.220E+03 0.346E+03 -.556E+02 0.245E+03 -.391E+03 -.159E+01 -.243E+02 0.447E+02 0.998E-04 0.116E-03 0.123E-04 -.954E+02 -.194E+03 -.326E+03 0.114E+03 0.223E+03 0.364E+03 -.184E+02 -.288E+02 -.379E+02 0.144E-03 0.137E-03 0.123E-03 0.412E+03 -.174E+02 -.108E+03 -.459E+03 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0.259E-03 -.316E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15603 7.65116 5.31799 0.146994 -0.005088 -0.024840 3.37841 3.10885 5.36312 -0.188166 -0.110278 0.203270 4.26642 6.20058 5.24081 0.003235 -0.033216 -0.022865 3.19683 8.41511 3.93740 -0.093858 0.147503 -0.038849 3.73032 8.53804 6.49384 -0.008438 -0.023540 -0.050044 1.68721 7.19157 5.67150 0.104784 -0.060180 -0.080340 2.54373 4.32788 5.94393 0.116952 -0.045340 0.111400 3.29026 1.99355 6.48160 -0.144864 -0.330130 -0.035666 5.51500 6.78199 4.89320 0.098134 0.153695 0.001392 2.67675 2.68824 4.01151 0.002103 -0.196123 -0.057915 3.88041 5.52417 4.01582 -0.076909 0.314124 -0.058067 4.92267 3.30639 5.10200 0.040034 0.188573 0.052525 ----------------------------------------------------------------------------------- total drift: -0.002920 -0.005689 -0.013781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.3136075960 eV energy without entropy= -63.3252039915 energy(sigma->0) = -63.31747306 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.637 0.942 0.489 2.068 2 0.613 0.958 0.559 2.130 3 1.062 1.836 0.038 2.936 4 1.476 3.747 0.006 5.229 5 1.476 3.746 0.006 5.228 6 1.476 3.745 0.006 5.227 7 1.474 3.754 0.006 5.235 8 1.474 3.754 0.006 5.234 9 1.494 3.645 0.011 5.150 10 1.474 3.752 0.006 5.232 11 1.494 3.644 0.010 5.148 12 1.475 3.752 0.006 5.233 -------------------------------------------------- tot 15.63 37.27 1.15 54.05 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 179.176 User time (sec): 178.340 System time (sec): 0.836 Elapsed time (sec): 179.337 Maximum memory used (kb): 907572. Average memory used (kb): N/A Minor page faults: 170982 Major page faults: 0 Voluntary context switches: 2551