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 02:31:26 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 0.302 0.744 0.542- 6 1.58 5 1.59 4 1.59 3 1.73 2 0.295 0.424 0.534- 8 1.59 7 1.59 10 1.60 3 1.73 3 0.364 0.584 0.527- 9 1.44 1 1.73 2 1.73 4 0.318 0.820 0.404- 1 1.59 5 0.385 0.823 0.653- 1 1.59 6 0.150 0.740 0.583- 1 1.58 7 0.160 0.457 0.610- 2 1.59 8 0.378 0.320 0.621- 2 1.59 9 0.502 0.605 0.492- 3 1.44 10 0.252 0.358 0.395- 2 1.60 11 0.507 0.367 0.399- 12 1.42 12 0.612 0.331 0.487- 11 1.42 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) 0.302282460 0.744446020 0.542219110 0.295456060 0.424462450 0.533971950 0.363796640 0.583648520 0.527436140 0.318225530 0.819860130 0.403600820 0.384917290 0.822792070 0.652546010 0.149572990 0.739811710 0.583204150 0.159548620 0.456844930 0.609944550 0.378198190 0.320229370 0.620971710 0.501864500 0.604898190 0.492468220 0.251613590 0.358283350 0.395217160 0.506566230 0.366885620 0.398709100 0.612361660 0.330589440 0.486981820 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) 0.30228246 0.74444602 0.54221911 0.29545606 0.42446245 0.53397195 0.36379664 0.58364852 0.52743614 0.31822553 0.81986013 0.40360082 0.38491729 0.82279207 0.65254601 0.14957299 0.73981171 0.58320415 0.15954862 0.45684493 0.60994455 0.37819819 0.32022937 0.62097171 0.50186450 0.60489819 0.49246822 0.25161359 0.35828335 0.39521716 0.50656623 0.36688562 0.39870910 0.61236166 0.33058944 0.48698182 position of ions in cartesian coordinates (Angst): 3.02282460 7.44446020 5.42219110 2.95456060 4.24462450 5.33971950 3.63796640 5.83648520 5.27436140 3.18225530 8.19860130 4.03600820 3.84917290 8.22792070 6.52546010 1.49572990 7.39811710 5.83204150 1.59548620 4.56844930 6.09944550 3.78198190 3.20229370 6.20971710 5.01864500 6.04898190 4.92468220 2.51613590 3.58283350 3.95217160 5.06566230 3.66885620 3.98709100 6.12361660 3.30589440 4.86981820 -------------------------------------------------------------------------------------------------------- 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 2272 Maximum index for augmentation-charges 4066 (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 : 904 total energy-change (2. order) : 0.8038157E+03 (-0.2580257E+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 = 1803.64753923 -Hartree energ DENC = -7305.89593884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57533421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00199122 eigenvalues EBANDS = -442.32306437 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.81574767 eV energy without entropy = 803.81773889 energy(sigma->0) = 803.81641141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6954084E+03 (-0.6787801E+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 = 1803.64753923 -Hartree energ DENC = -7305.89593884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57533421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00784640 eigenvalues EBANDS = -1137.72560917 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.40734769 eV energy without entropy = 108.41519409 energy(sigma->0) = 108.40996315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1681200E+03 (-0.1671639E+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 = 1803.64753923 -Hartree energ DENC = -7305.89593884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57533421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1305.85490877 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.71265604 eV energy without entropy = -59.71410551 energy(sigma->0) = -59.71313920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5146824E+01 (-0.5132056E+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 = 1803.64753923 -Hartree energ DENC = -7305.89593884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57533421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01354626 eigenvalues EBANDS = -1311.01382943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.85947991 eV energy without entropy = -64.87302617 energy(sigma->0) = -64.86399533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.6027520E-01 (-0.6014620E-01) number of electron 76.0000210 magnetization augmentation part 11.8805975 magnetization Broyden mixing: rms(total) = 0.20512E+01 rms(broyden)= 0.20423E+01 rms(prec ) = 0.23417E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7305.89593884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57533421 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01355536 eigenvalues EBANDS = -1311.07411372 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.91975511 eV energy without entropy = -64.93331047 energy(sigma->0) = -64.92427356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5174635E+01 (-0.1778155E+01) number of electron 76.0000197 magnetization augmentation part 11.1978976 magnetization Broyden mixing: rms(total) = 0.10682E+01 rms(broyden)= 0.10675E+01 rms(prec ) = 0.11308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 1.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7391.91481290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40860646 PAW double counting = 6503.95476330 -6518.04729987 entropy T*S EENTRO = 0.01159710 eigenvalues EBANDS = -1223.53801756 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74512047 eV energy without entropy = -59.75671757 energy(sigma->0) = -59.74898617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2644820E+00 (-0.1310645E+00) number of electron 76.0000196 magnetization augmentation part 11.1511749 magnetization Broyden mixing: rms(total) = 0.42411E+00 rms(broyden)= 0.42404E+00 rms(prec ) = 0.45857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 1.1104 1.7760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7406.52767839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47684312 PAW double counting = 7958.22958226 -7971.27387986 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1210.77714498 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48063847 eV energy without entropy = -59.49223483 energy(sigma->0) = -59.48450392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2132622E-01 (-0.1876081E-01) number of electron 76.0000196 magnetization augmentation part 11.1582576 magnetization Broyden mixing: rms(total) = 0.12197E+00 rms(broyden)= 0.12194E+00 rms(prec ) = 0.13878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 2.2940 1.1143 1.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7412.86219687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92401168 PAW double counting = 8780.31887396 -8792.71958087 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1205.51205957 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45931225 eV energy without entropy = -59.47090865 energy(sigma->0) = -59.46317772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.4766241E-02 (-0.2475523E-02) number of electron 76.0000196 magnetization augmentation part 11.1548052 magnetization Broyden mixing: rms(total) = 0.35047E-01 rms(broyden)= 0.34974E-01 rms(prec ) = 0.42584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 2.3782 1.4670 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7417.15706103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19257058 PAW double counting = 9043.37252204 -9055.56507225 entropy T*S EENTRO = 0.01159670 eigenvalues EBANDS = -1201.69867754 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46407849 eV energy without entropy = -59.47567519 energy(sigma->0) = -59.46794406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2090135E-02 (-0.5892545E-03) number of electron 76.0000196 magnetization augmentation part 11.1534008 magnetization Broyden mixing: rms(total) = 0.17625E-01 rms(broyden)= 0.17620E-01 rms(prec ) = 0.23478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 2.3996 1.7882 1.0231 1.0231 0.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7418.36344324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24390118 PAW double counting = 9041.74277990 -9053.90371759 entropy T*S EENTRO = 0.01159726 eigenvalues EBANDS = -1200.57732914 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46616863 eV energy without entropy = -59.47776588 energy(sigma->0) = -59.47003438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) :-0.1505355E-02 (-0.1320002E-03) number of electron 76.0000196 magnetization augmentation part 11.1546838 magnetization Broyden mixing: rms(total) = 0.64599E-02 rms(broyden)= 0.64507E-02 rms(prec ) = 0.11989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 2.4067 2.1406 1.1488 0.9944 1.0102 1.0102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7418.94287289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25396507 PAW double counting = 9023.56926505 -9035.72030873 entropy T*S EENTRO = 0.01159798 eigenvalues EBANDS = -1200.01936347 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46767398 eV energy without entropy = -59.47927196 energy(sigma->0) = -59.47153997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1315921E-02 (-0.2506093E-04) number of electron 76.0000196 magnetization augmentation part 11.1542211 magnetization Broyden mixing: rms(total) = 0.28899E-02 rms(broyden)= 0.28877E-02 rms(prec ) = 0.73754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 2.7236 2.4792 1.5130 1.0948 0.9537 0.9788 0.9788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7419.53190103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27000200 PAW double counting = 9014.99761039 -9027.15020328 entropy T*S EENTRO = 0.01159918 eigenvalues EBANDS = -1199.44614018 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46898990 eV energy without entropy = -59.48058908 energy(sigma->0) = -59.47285629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1388540E-02 (-0.1924969E-04) number of electron 76.0000196 magnetization augmentation part 11.1540076 magnetization Broyden mixing: rms(total) = 0.21757E-02 rms(broyden)= 0.21750E-02 rms(prec ) = 0.44974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 2.8445 2.4018 1.8754 1.0002 1.0002 1.1548 0.9532 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.07888496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27970254 PAW double counting = 9008.93005992 -9021.08353149 entropy T*S EENTRO = 0.01160065 eigenvalues EBANDS = -1198.90936812 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47037844 eV energy without entropy = -59.48197909 energy(sigma->0) = -59.47424532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.8221755E-03 (-0.1093246E-04) number of electron 76.0000196 magnetization augmentation part 11.1539777 magnetization Broyden mixing: rms(total) = 0.12531E-02 rms(broyden)= 0.12524E-02 rms(prec ) = 0.27804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 3.1112 2.3402 2.3402 1.2872 0.9015 1.0540 1.0540 0.9773 0.9773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.34682138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28186300 PAW double counting = 9012.70915950 -9024.86127666 entropy T*S EENTRO = 0.01160168 eigenvalues EBANDS = -1198.64576975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47120062 eV energy without entropy = -59.48280229 energy(sigma->0) = -59.47506784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 777 total energy-change (2. order) :-0.4961175E-03 (-0.4662344E-05) number of electron 76.0000196 magnetization augmentation part 11.1540084 magnetization Broyden mixing: rms(total) = 0.67710E-03 rms(broyden)= 0.67533E-03 rms(prec ) = 0.14507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7072 4.3627 2.6574 2.3388 1.7112 0.9727 0.9727 0.8715 1.0435 1.0435 1.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.56774631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28287920 PAW double counting = 9014.67754628 -9026.82876412 entropy T*S EENTRO = 0.01160253 eigenvalues EBANDS = -1198.42725731 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47169673 eV energy without entropy = -59.48329926 energy(sigma->0) = -59.47556424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1793344E-03 (-0.1360641E-05) number of electron 76.0000196 magnetization augmentation part 11.1540303 magnetization Broyden mixing: rms(total) = 0.45156E-03 rms(broyden)= 0.45138E-03 rms(prec ) = 0.91001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7729 4.9568 2.8038 2.4114 1.9859 1.3772 0.9734 0.9734 0.8910 1.0358 1.0358 1.0576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.66114811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28289330 PAW double counting = 9014.61088033 -9026.76220141 entropy T*S EENTRO = 0.01160284 eigenvalues EBANDS = -1198.33394604 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47187607 eV energy without entropy = -59.48347891 energy(sigma->0) = -59.47574368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.1643906E-03 (-0.1240514E-05) number of electron 76.0000196 magnetization augmentation part 11.1539933 magnetization Broyden mixing: rms(total) = 0.26558E-03 rms(broyden)= 0.26522E-03 rms(prec ) = 0.48005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8657 6.0469 2.8823 2.3930 2.3930 1.6041 0.9666 0.9666 1.2007 1.0380 1.0380 0.9137 0.9455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.70275735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28303143 PAW double counting = 9014.62707512 -9026.77893197 entropy T*S EENTRO = 0.01160286 eigenvalues EBANDS = -1198.29210357 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47204046 eV energy without entropy = -59.48364332 energy(sigma->0) = -59.47590808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.5911104E-04 (-0.3703250E-06) number of electron 76.0000196 magnetization augmentation part 11.1540000 magnetization Broyden mixing: rms(total) = 0.16399E-03 rms(broyden)= 0.16390E-03 rms(prec ) = 0.28188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9589 6.7457 3.1620 2.8473 2.5072 1.7127 1.3209 1.3209 0.9724 0.9724 1.0606 1.0606 0.8917 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.71272753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28292900 PAW double counting = 9014.26562396 -9026.41755302 entropy T*S EENTRO = 0.01160286 eigenvalues EBANDS = -1198.28201786 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47209957 eV energy without entropy = -59.48370243 energy(sigma->0) = -59.47596719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4015355E-04 (-0.3013991E-06) number of electron 76.0000196 magnetization augmentation part 11.1540117 magnetization Broyden mixing: rms(total) = 0.11043E-03 rms(broyden)= 0.11034E-03 rms(prec ) = 0.14664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9350 7.1256 3.6008 2.6328 2.3758 1.9201 1.2822 1.2822 0.9750 0.9750 1.0664 1.0664 1.0221 0.8825 0.8825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.71596441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28276923 PAW double counting = 9014.12847104 -9026.28026559 entropy T*S EENTRO = 0.01160284 eigenvalues EBANDS = -1198.27879585 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47213972 eV energy without entropy = -59.48374257 energy(sigma->0) = -59.47600734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5289098E-05 (-0.5775149E-07) number of electron 76.0000196 magnetization augmentation part 11.1540117 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1803.64753923 -Hartree energ DENC = -7420.71746123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28282153 PAW double counting = 9014.31786674 -9026.46964656 entropy T*S EENTRO = 0.01160284 eigenvalues EBANDS = -1198.27737134 atomic energy EATOM = 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157.01097 150.93947 1.82256 2.13142 -4.72268 Kinetic 1578.88315 1655.18735 1636.37928 8.24097 10.21182 -18.66032 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6544284 -11.4701524 -11.3185350 -0.7652860 0.0661632 -0.5708865 in kB -15.4681063 -18.3772182 -18.1343002 -1.2261239 0.1060051 -0.9146614 external PRESSURE = -17.3265416 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 ----------------------------------------------------------------------------------------------- 0.276E+02 -.577E+02 -.115E+02 -.275E+02 0.562E+02 0.114E+02 -.313E-01 0.150E+01 0.114E+00 0.117E-03 -.170E-03 -.112E-03 0.438E+02 0.276E+02 -.138E+02 -.457E+02 -.258E+02 0.156E+02 0.170E+01 -.177E+01 -.158E+01 -.225E-04 0.948E-04 -.179E-03 0.631E+02 -.173E+02 -.385E+02 -.758E+02 0.151E+02 0.445E+02 0.125E+02 0.211E+01 -.597E+01 -.567E-03 0.107E-03 0.170E-03 0.142E+02 -.236E+03 0.341E+03 -.912E+01 0.260E+03 -.385E+03 -.509E+01 -.233E+02 0.435E+02 -.398E-04 -.401E-04 0.350E-03 -.158E+03 -.236E+03 -.305E+03 0.184E+03 0.261E+03 0.339E+03 -.261E+02 -.244E+02 -.348E+02 -.626E-04 -.302E-03 -.435E-03 0.382E+03 -.128E+03 -.110E+03 -.430E+03 0.127E+03 0.123E+03 0.486E+02 0.128E+01 -.133E+02 0.514E-03 -.550E-03 -.319E-03 0.369E+03 0.614E+02 -.220E+03 -.411E+03 -.520E+02 0.243E+03 0.421E+02 -.940E+01 -.236E+02 0.179E-04 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0.016480 2.95456 4.24462 5.33972 -0.199918 0.000640 0.170309 3.63797 5.83649 5.27436 -0.204645 -0.025987 0.071695 3.18226 8.19860 4.03601 -0.003728 0.105994 0.047455 3.84917 8.22792 6.52546 -0.036300 0.065474 -0.057315 1.49573 7.39812 5.83204 -0.023572 -0.016406 -0.030759 1.59549 4.56845 6.09945 -0.086877 -0.033156 0.022837 3.78198 3.20229 6.20972 -0.181043 0.167893 -0.092513 5.01865 6.04898 4.92468 0.022902 -0.162569 0.002428 2.51614 3.58283 3.95217 0.226176 0.136311 0.195858 5.06566 3.66886 3.98709 0.218524 -0.245473 -0.285576 6.12362 3.30589 4.86982 0.191299 0.003613 -0.060898 ----------------------------------------------------------------------------------- total drift: 0.012209 0.024184 -0.012209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4721450130 eV energy without entropy= -59.4837478534 energy(sigma->0) = -59.47601263 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.957 0.510 2.093 2 0.621 0.940 0.495 2.055 3 0.975 2.097 0.020 3.092 4 1.475 3.749 0.006 5.230 5 1.475 3.749 0.006 5.230 6 1.475 3.749 0.006 5.230 7 1.475 3.750 0.006 5.231 8 1.475 3.748 0.006 5.229 9 1.492 3.641 0.010 5.143 10 1.476 3.743 0.006 5.225 11 1.509 3.546 0.011 5.066 12 1.512 3.532 0.010 5.054 -------------------------------------------------- tot 15.59 37.20 1.09 53.88 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): 171.037 User time (sec): 170.185 System time (sec): 0.852 Elapsed time (sec): 171.499 Maximum memory used (kb): 910012. Average memory used (kb): N/A Minor page faults: 160482 Major page faults: 0 Voluntary context switches: 5015