vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:28:22 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 0.323 0.776 0.527- 6 1.58 5 1.58 4 1.59 3 1.85 2 0.331 0.305 0.547- 12 1.57 8 1.58 7 1.60 10 1.60 3 0.431 0.626 0.511- 11 1.42 9 1.43 1 1.85 4 0.320 0.863 0.395- 1 1.59 5 0.385 0.861 0.646- 1 1.58 6 0.179 0.725 0.566- 1 1.58 7 0.240 0.415 0.618- 2 1.60 8 0.294 0.172 0.623- 2 1.58 9 0.552 0.687 0.467- 3 1.43 10 0.278 0.292 0.396- 2 1.60 11 0.402 0.538 0.403- 3 1.42 12 0.488 0.314 0.547- 2 1.57 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) 0.323393160 0.775727360 0.527315710 0.331172170 0.305332050 0.546594770 0.431296140 0.626178120 0.511209310 0.320031080 0.862579650 0.394598570 0.384725590 0.860755050 0.646095600 0.179219400 0.725097130 0.566405650 0.239528460 0.414565260 0.618465310 0.294490980 0.171775380 0.623314120 0.552413840 0.686633440 0.466614110 0.278045580 0.291996080 0.396433020 0.402329600 0.538362440 0.403201110 0.487757730 0.313749830 0.547023440 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) 0.32339316 0.77572736 0.52731571 0.33117217 0.30533205 0.54659477 0.43129614 0.62617812 0.51120931 0.32003108 0.86257965 0.39459857 0.38472559 0.86075505 0.64609560 0.17921940 0.72509713 0.56640565 0.23952846 0.41456526 0.61846531 0.29449098 0.17177538 0.62331412 0.55241384 0.68663344 0.46661411 0.27804558 0.29199608 0.39643302 0.40232960 0.53836244 0.40320111 0.48775773 0.31374983 0.54702344 position of ions in cartesian coordinates (Angst): 3.23393160 7.75727360 5.27315710 3.31172170 3.05332050 5.46594770 4.31296140 6.26178120 5.11209310 3.20031080 8.62579650 3.94598570 3.84725590 8.60755050 6.46095600 1.79219400 7.25097130 5.66405650 2.39528460 4.14565260 6.18465310 2.94490980 1.71775380 6.23314120 5.52413840 6.86633440 4.66614110 2.78045580 2.91996080 3.96433020 4.02329600 5.38362440 4.03201110 4.87757730 3.13749830 5.47023440 -------------------------------------------------------------------------------------------------------- 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 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. 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 2296 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7972065E+03 (-0.2595799E+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 = 1822.71167374 -Hartree energ DENC = -7316.96527183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57396487 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00998270 eigenvalues EBANDS = -456.91772924 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 797.20652349 eV energy without entropy = 797.21650620 energy(sigma->0) = 797.20985106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6965530E+03 (-0.6804410E+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 = 1822.71167374 -Hartree energ DENC = -7316.96527183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57396487 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00625234 eigenvalues EBANDS = -1153.48701221 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.65347556 eV energy without entropy = 100.64722322 energy(sigma->0) = 100.65139145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1639924E+03 (-0.1635885E+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 = 1822.71167374 -Hartree energ DENC = -7316.96527183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57396487 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01188644 eigenvalues EBANDS = -1317.48506651 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.33894464 eV energy without entropy = -63.35083107 energy(sigma->0) = -63.34290678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4665566E+01 (-0.4648644E+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 = 1822.71167374 -Hartree energ DENC = -7316.96527183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57396487 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159749 eigenvalues EBANDS = -1322.15034315 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.00451022 eV energy without entropy = -68.01610772 energy(sigma->0) = -68.00837606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.5262735E-01 (-0.5250197E-01) number of electron 75.9999746 magnetization augmentation part 12.0722877 magnetization Broyden mixing: rms(total) = 0.19690E+01 rms(broyden)= 0.19647E+01 rms(prec ) = 0.22607E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7316.96527183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57396487 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1322.20296950 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.05713757 eV energy without entropy = -68.06873407 energy(sigma->0) = -68.06100307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.4656893E+01 (-0.1881262E+01) number of electron 75.9999761 magnetization augmentation part 11.2365971 magnetization Broyden mixing: rms(total) = 0.10826E+01 rms(broyden)= 0.10819E+01 rms(prec ) = 0.11337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 1.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7416.18227829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.19151294 PAW double counting = 6555.94517553 -6570.68451003 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1222.12591834 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.40024420 eV energy without entropy = -63.41184065 energy(sigma->0) = -63.40410969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.1593314E+00 (-0.9241323E-01) number of electron 75.9999760 magnetization augmentation part 11.2086825 magnetization Broyden mixing: rms(total) = 0.39640E+00 rms(broyden)= 0.39637E+00 rms(prec ) = 0.43011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 1.0599 1.6052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7427.31221233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02472577 PAW double counting = 8016.74588429 -8030.11708274 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1213.03800173 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24091277 eV energy without entropy = -63.25250921 energy(sigma->0) = -63.24477825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.3177140E-02 (-0.9052238E-02) number of electron 75.9999760 magnetization augmentation part 11.2100301 magnetization Broyden mixing: rms(total) = 0.13724E+00 rms(broyden)= 0.13723E+00 rms(prec ) = 0.15354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 2.3846 1.0769 1.0976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7433.37044224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45857699 PAW double counting = 8785.85260031 -8798.43457171 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1208.19967295 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.23773563 eV energy without entropy = -63.24933207 energy(sigma->0) = -63.24160111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1032308E-01 (-0.1893277E-02) number of electron 75.9999760 magnetization augmentation part 11.2048412 magnetization Broyden mixing: rms(total) = 0.32019E-01 rms(broyden)= 0.32009E-01 rms(prec ) = 0.38556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 2.4267 1.5456 0.9949 0.9949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7438.37384048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79477559 PAW double counting = 9190.13369800 -9202.31497285 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1203.94349294 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24805871 eV energy without entropy = -63.25965515 energy(sigma->0) = -63.25192419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1390613E-02 (-0.3902841E-03) number of electron 75.9999760 magnetization augmentation part 11.2039607 magnetization Broyden mixing: rms(total) = 0.16536E-01 rms(broyden)= 0.16526E-01 rms(prec ) = 0.21120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 2.4689 1.8398 0.9587 0.9587 0.9391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7439.35882245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82963101 PAW double counting = 9157.63028248 -9169.79002321 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1203.01629112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24944933 eV energy without entropy = -63.26104577 energy(sigma->0) = -63.25331481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9793136E-03 (-0.4697402E-04) number of electron 75.9999760 magnetization augmentation part 11.2045453 magnetization Broyden mixing: rms(total) = 0.71455E-02 rms(broyden)= 0.71439E-02 rms(prec ) = 0.11651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.5598 2.1112 1.1229 1.1229 0.8583 1.0294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7439.73724384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83722799 PAW double counting = 9135.29591929 -9147.44880378 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.65330226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25042864 eV energy without entropy = -63.26202508 energy(sigma->0) = -63.25429412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 870 total energy-change (2. order) :-0.1189111E-02 (-0.2622442E-04) number of electron 75.9999760 magnetization augmentation part 11.2046482 magnetization Broyden mixing: rms(total) = 0.29006E-02 rms(broyden)= 0.28982E-02 rms(prec ) = 0.66262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 2.7454 2.4061 1.5174 0.9894 0.9894 0.9375 0.9375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.15711822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84419419 PAW double counting = 9115.17556926 -9127.33078009 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.23925686 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25161775 eV energy without entropy = -63.26321419 energy(sigma->0) = -63.25548323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.9220802E-03 (-0.1485050E-04) number of electron 75.9999760 magnetization augmentation part 11.2045438 magnetization Broyden mixing: rms(total) = 0.30827E-02 rms(broyden)= 0.30820E-02 rms(prec ) = 0.47620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5614 2.8637 2.4241 2.0728 1.1525 1.1525 1.0142 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.47194181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84801750 PAW double counting = 9108.32822593 -9120.48638115 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.92623427 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25253983 eV energy without entropy = -63.26413627 energy(sigma->0) = -63.25640531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.6975938E-03 (-0.1142659E-04) number of electron 75.9999760 magnetization augmentation part 11.2039528 magnetization Broyden mixing: rms(total) = 0.13238E-02 rms(broyden)= 0.13228E-02 rms(prec ) = 0.25279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6138 3.4673 2.5033 2.2355 1.3633 0.8902 1.0567 1.0567 0.9754 0.9754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.72532202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85176263 PAW double counting = 9115.28260725 -9127.44135295 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.67670631 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25323742 eV energy without entropy = -63.26483387 energy(sigma->0) = -63.25710291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 771 total energy-change (2. order) :-0.3021955E-03 (-0.3341705E-05) number of electron 75.9999760 magnetization augmentation part 11.2043618 magnetization Broyden mixing: rms(total) = 0.57061E-03 rms(broyden)= 0.56938E-03 rms(prec ) = 0.13634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 4.3795 2.6668 2.2494 1.6974 1.2187 1.0912 1.0912 0.9257 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.80841295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84926261 PAW double counting = 9116.70910069 -9128.86493641 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.59432753 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25353962 eV energy without entropy = -63.26513606 energy(sigma->0) = -63.25740510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.2037124E-03 (-0.1248033E-05) number of electron 75.9999760 magnetization augmentation part 11.2042911 magnetization Broyden mixing: rms(total) = 0.44546E-03 rms(broyden)= 0.44518E-03 rms(prec ) = 0.84681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8000 5.2461 2.7193 2.3880 1.9225 1.2855 1.2855 1.0691 1.0691 0.9087 0.9529 0.9529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.89549843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.84999373 PAW double counting = 9117.46656610 -9129.62310021 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.50747849 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25374333 eV energy without entropy = -63.26533977 energy(sigma->0) = -63.25760881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 694 total energy-change (2. order) :-0.1278481E-03 (-0.9226114E-06) number of electron 75.9999760 magnetization augmentation part 11.2042629 magnetization Broyden mixing: rms(total) = 0.27902E-03 rms(broyden)= 0.27882E-03 rms(prec ) = 0.48868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8972 6.2063 3.0204 2.4681 1.9710 1.8321 1.1170 1.1170 0.9349 0.9349 0.9165 1.1242 1.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.93001487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85038056 PAW double counting = 9117.45862577 -9129.61516553 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.47347109 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25387118 eV energy without entropy = -63.26546762 energy(sigma->0) = -63.25773666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.6866553E-04 (-0.3723586E-06) number of electron 75.9999760 magnetization augmentation part 11.2042665 magnetization Broyden mixing: rms(total) = 0.10914E-03 rms(broyden)= 0.10908E-03 rms(prec ) = 0.22447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9975 7.0256 3.5241 2.6584 2.3671 1.8497 1.2232 1.2232 1.1072 1.1072 0.9373 0.9373 0.9151 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.94096610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85027950 PAW double counting = 9117.02917729 -9129.18573979 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.46246472 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25393985 eV energy without entropy = -63.26553629 energy(sigma->0) = -63.25780533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.3234870E-04 (-0.2233211E-06) number of electron 75.9999760 magnetization augmentation part 11.2042896 magnetization Broyden mixing: rms(total) = 0.12525E-03 rms(broyden)= 0.12519E-03 rms(prec ) = 0.16021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9974 7.3943 3.8252 2.7148 2.3490 1.8901 1.4960 1.1477 1.1477 1.1213 1.1213 0.9404 0.9404 0.9063 0.9694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.94130597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85008010 PAW double counting = 9116.64221166 -9128.79865712 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.46207484 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25397220 eV energy without entropy = -63.26556864 energy(sigma->0) = -63.25783768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.9547338E-05 (-0.5812684E-07) number of electron 75.9999760 magnetization augmentation part 11.2042896 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1822.71167374 -Hartree energ DENC = -7440.94309932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85014823 PAW double counting = 9116.78493330 -9128.94134975 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.46038817 atomic energy EATOM = 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151.01442 -2.99004 -2.07255 1.02397 Kinetic 1610.26163 1632.34720 1623.00997 -22.57401 -19.57650 8.61445 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5799447 -11.0909095 -11.9219765 2.0649584 -0.8877527 0.6860036 in kB -16.9509475 -17.7696037 -19.1011204 3.3084295 -1.4223373 1.0990995 external PRESSURE = -17.9405572 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 ----------------------------------------------------------------------------------------------- 0.229E+02 -.194E+02 -.955E+01 -.235E+02 0.193E+02 0.881E+01 0.822E+00 -.121E+00 0.331E+00 0.782E-04 -.448E-04 -.487E-04 0.379E+01 0.296E+02 -.291E+02 -.540E+01 -.331E+02 0.290E+02 0.173E+00 0.296E+01 -.359E+00 0.615E-05 0.538E-04 -.284E-04 -.279E+02 0.625E+01 -.181E+03 0.241E+02 -.181E+02 0.216E+03 0.397E+01 0.121E+02 -.347E+02 -.854E-04 0.288E-03 0.260E-03 0.636E+02 -.194E+03 0.337E+03 -.645E+02 0.222E+03 -.379E+03 0.942E+00 -.276E+02 0.421E+02 0.192E-03 -.469E-04 0.157E-03 -.120E+03 -.159E+03 -.326E+03 0.140E+03 0.187E+03 0.364E+03 -.192E+02 -.281E+02 -.382E+02 -.516E-04 -.333E-03 -.258E-03 0.394E+03 0.721E+01 -.108E+03 -.440E+03 -.236E+02 0.121E+03 0.468E+02 0.164E+02 -.129E+02 0.465E-03 -.268E-04 -.774E-04 0.269E+03 -.851E+02 -.259E+03 -.299E+03 0.117E+03 0.281E+03 0.302E+02 -.319E+02 -.221E+02 0.131E-03 0.341E-04 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3.31172 3.05332 5.46595 -1.437772 -0.585734 -0.522897 4.31296 6.26178 5.11209 0.203568 0.309403 0.428072 3.20031 8.62580 3.94599 -0.030409 -0.105993 0.146709 3.84726 8.60755 6.46096 0.024880 -0.299045 -0.190957 1.79219 7.25097 5.66406 -0.031446 -0.048977 -0.035652 2.39528 4.14565 6.18465 0.787051 0.145679 -0.132244 2.94491 1.71775 6.23314 0.053143 -0.330464 0.102573 5.52414 6.86633 4.66614 0.279655 0.232962 0.101851 2.78046 2.91996 3.96433 0.273505 0.049614 0.368696 4.02330 5.38362 4.03201 -0.614267 0.367036 -0.058824 4.87758 3.13750 5.47023 0.317855 0.467985 0.201737 ----------------------------------------------------------------------------------- total drift: -0.008353 -0.008545 -0.015659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.2539817424 eV energy without entropy= -63.2655781840 energy(sigma->0) = -63.25784722 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.928 0.479 2.039 2 0.612 0.948 0.549 2.109 3 1.048 1.852 0.039 2.940 4 1.476 3.742 0.006 5.225 5 1.476 3.742 0.006 5.225 6 1.476 3.746 0.006 5.228 7 1.475 3.745 0.006 5.226 8 1.473 3.757 0.006 5.236 9 1.494 3.647 0.011 5.151 10 1.474 3.747 0.006 5.227 11 1.494 3.646 0.011 5.151 12 1.476 3.752 0.006 5.234 -------------------------------------------------- tot 15.61 37.25 1.13 53.99 total amount of memory used by VASP MPI-rank0 241672. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1624. 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): 175.779 User time (sec): 174.935 System time (sec): 0.844 Elapsed time (sec): 175.916 Maximum memory used (kb): 905544. Average memory used (kb): N/A Minor page faults: 164994 Major page faults: 0 Voluntary context switches: 2934