vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:02:45 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 0.315 0.762 0.531- 6 1.58 5 1.58 4 1.58 3 1.84 2 0.339 0.316 0.537- 12 1.59 8 1.59 10 1.59 7 1.60 3 0.425 0.615 0.524- 9 1.42 11 1.45 1 1.84 4 0.318 0.841 0.394- 1 1.58 5 0.376 0.848 0.648- 1 1.58 6 0.168 0.722 0.568- 1 1.58 7 0.257 0.439 0.598- 2 1.60 8 0.323 0.204 0.647- 2 1.59 9 0.550 0.672 0.488- 3 1.42 10 0.272 0.275 0.398- 2 1.59 11 0.386 0.546 0.401- 3 1.45 12 0.495 0.332 0.514- 2 1.59 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) 0.315456980 0.762131690 0.530607040 0.338602740 0.315841200 0.536568270 0.425115480 0.614710690 0.523655590 0.318309540 0.841145670 0.393639280 0.375760840 0.848283580 0.648322320 0.167506380 0.722449580 0.567506040 0.256954730 0.438654590 0.597505610 0.322878820 0.203541710 0.647476010 0.550357260 0.672051380 0.488305390 0.272399040 0.275320970 0.398196260 0.386365940 0.546172180 0.401455300 0.494695980 0.332448550 0.514033680 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) 0.31545698 0.76213169 0.53060704 0.33860274 0.31584120 0.53656827 0.42511548 0.61471069 0.52365559 0.31830954 0.84114567 0.39363928 0.37576084 0.84828358 0.64832232 0.16750638 0.72244958 0.56750604 0.25695473 0.43865459 0.59750561 0.32287882 0.20354171 0.64747601 0.55035726 0.67205138 0.48830539 0.27239904 0.27532097 0.39819626 0.38636594 0.54617218 0.40145530 0.49469598 0.33244855 0.51403368 position of ions in cartesian coordinates (Angst): 3.15456980 7.62131690 5.30607040 3.38602740 3.15841200 5.36568270 4.25115480 6.14710690 5.23655590 3.18309540 8.41145670 3.93639280 3.75760840 8.48283580 6.48322320 1.67506380 7.22449580 5.67506040 2.56954730 4.38654590 5.97505610 3.22878820 2.03541710 6.47476010 5.50357260 6.72051380 4.88305390 2.72399040 2.75320970 3.98196260 3.86365940 5.46172180 4.01455300 4.94695980 3.32448550 5.14033680 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2268 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7924489E+03 (-0.2602709E+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 = 1968.02633162 -Hartree energ DENC = -7461.67888169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70057207 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00592248 eigenvalues EBANDS = -462.41891001 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.44890312 eV energy without entropy = 792.44298064 energy(sigma->0) = 792.44692896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6917262E+03 (-0.6735759E+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 = 1968.02633162 -Hartree energ DENC = -7461.67888169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70057207 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00342460 eigenvalues EBANDS = -1154.14265205 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.72266321 eV energy without entropy = 100.71923860 energy(sigma->0) = 100.72152167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.1638309E+03 (-0.1634682E+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 = 1968.02633162 -Hartree energ DENC = -7461.67888169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70057207 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01055680 eigenvalues EBANDS = -1317.98069629 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.10824884 eV energy without entropy = -63.11880563 energy(sigma->0) = -63.11176777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4845288E+01 (-0.4828589E+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 = 1968.02633162 -Hartree energ DENC = -7461.67888169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70057207 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159806 eigenvalues EBANDS = -1322.82702582 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.95353711 eV energy without entropy = -67.96513517 energy(sigma->0) = -67.95740313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.5752533E-01 (-0.5734485E-01) number of electron 75.9999891 magnetization augmentation part 12.0616112 magnetization Broyden mixing: rms(total) = 0.19715E+01 rms(broyden)= 0.19670E+01 rms(prec ) = 0.22608E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7461.67888169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70057207 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1322.88454949 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.01106244 eV energy without entropy = -68.02265884 energy(sigma->0) = -68.01492791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 897 total energy-change (2. order) : 0.4625414E+01 (-0.1887049E+01) number of electron 75.9999895 magnetization augmentation part 11.2288774 magnetization Broyden mixing: rms(total) = 0.10838E+01 rms(broyden)= 0.10830E+01 rms(prec ) = 0.11343E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7560.53484263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29436844 PAW double counting = 6560.39261581 -6575.12955980 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1223.17866223 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.38564863 eV energy without entropy = -63.39724501 energy(sigma->0) = -63.38951409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1481795E+00 (-0.9601333E-01) number of electron 75.9999897 magnetization augmentation part 11.2010409 magnetization Broyden mixing: rms(total) = 0.39765E+00 rms(broyden)= 0.39762E+00 rms(prec ) = 0.43100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 1.0604 1.6050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7572.08456728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13753981 PAW double counting = 8030.54207180 -8043.91150744 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1213.69143782 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.23746912 eV energy without entropy = -63.24906553 energy(sigma->0) = -63.24133459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.3193091E-02 (-0.8846645E-02) number of electron 75.9999897 magnetization augmentation part 11.2020386 magnetization Broyden mixing: rms(total) = 0.13833E+00 rms(broyden)= 0.13832E+00 rms(prec ) = 0.15437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 2.3801 1.0662 1.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7578.42001603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57658946 PAW double counting = 8805.60448961 -8818.19154394 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1208.57422692 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.23427603 eV energy without entropy = -63.24587242 energy(sigma->0) = -63.23814149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1016321E-01 (-0.1895877E-02) number of electron 75.9999897 magnetization augmentation part 11.1980501 magnetization Broyden mixing: rms(total) = 0.32293E-01 rms(broyden)= 0.32281E-01 rms(prec ) = 0.38831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 2.4161 1.6346 1.0105 1.0105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7583.59467637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91338458 PAW double counting = 9215.89470619 -9228.07906433 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1204.14922110 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24443924 eV energy without entropy = -63.25603563 energy(sigma->0) = -63.24830470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1785456E-02 (-0.5032859E-03) number of electron 75.9999898 magnetization augmentation part 11.1960650 magnetization Broyden mixing: rms(total) = 0.15735E-01 rms(broyden)= 0.15722E-01 rms(prec ) = 0.20325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 2.4722 1.8267 0.9628 0.9628 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7584.87658803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96072857 PAW double counting = 9180.00262168 -9192.16732704 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.93609167 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24622470 eV energy without entropy = -63.25782109 energy(sigma->0) = -63.25009016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.8878972E-03 (-0.6378860E-04) number of electron 75.9999897 magnetization augmentation part 11.1968335 magnetization Broyden mixing: rms(total) = 0.74824E-02 rms(broyden)= 0.74794E-02 rms(prec ) = 0.11810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 2.5283 2.0606 1.1273 1.1273 0.8506 0.9937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7585.17339627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96563279 PAW double counting = 9164.32827485 -9176.48406078 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.65399499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24711259 eV energy without entropy = -63.25870899 energy(sigma->0) = -63.25097806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1226952E-02 (-0.3236590E-04) number of electron 75.9999897 magnetization augmentation part 11.1972645 magnetization Broyden mixing: rms(total) = 0.29979E-02 rms(broyden)= 0.29949E-02 rms(prec ) = 0.67900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 2.7358 2.3915 1.4774 1.0073 1.0073 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7585.57222832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97090487 PAW double counting = 9144.24825499 -9156.40447041 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.26123247 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24833954 eV energy without entropy = -63.25993594 energy(sigma->0) = -63.25220501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.9513320E-03 (-0.1373516E-04) number of electron 75.9999897 magnetization augmentation part 11.1970654 magnetization Broyden mixing: rms(total) = 0.32739E-02 rms(broyden)= 0.32732E-02 rms(prec ) = 0.49737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 2.9148 2.4251 1.9314 1.1448 1.1448 1.0030 0.9065 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7585.93162119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97677507 PAW double counting = 9135.78127482 -9147.94031656 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.90583482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.24929088 eV energy without entropy = -63.26088727 energy(sigma->0) = -63.25315634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.7753442E-03 (-0.1803370E-04) number of electron 75.9999897 magnetization augmentation part 11.1962467 magnetization Broyden mixing: rms(total) = 0.16317E-02 rms(broyden)= 0.16303E-02 rms(prec ) = 0.27801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5883 3.3374 2.4462 2.2826 1.3450 1.0392 1.0392 0.8772 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.22531099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98206274 PAW double counting = 9142.16980287 -9154.33036070 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.61669195 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25006622 eV energy without entropy = -63.26166262 energy(sigma->0) = -63.25393169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.3068552E-03 (-0.3898257E-05) number of electron 75.9999897 magnetization augmentation part 11.1967532 magnetization Broyden mixing: rms(total) = 0.66728E-03 rms(broyden)= 0.66604E-03 rms(prec ) = 0.14527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6483 3.9709 2.6516 2.1851 1.3616 1.3616 1.0728 1.0728 0.9505 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.29179451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97901804 PAW double counting = 9144.34960311 -9156.50681984 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.55081168 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25037308 eV energy without entropy = -63.26196947 energy(sigma->0) = -63.25423854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1922985E-03 (-0.1486152E-05) number of electron 75.9999897 magnetization augmentation part 11.1967265 magnetization Broyden mixing: rms(total) = 0.45063E-03 rms(broyden)= 0.45011E-03 rms(prec ) = 0.91275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7439 4.9098 2.6665 2.3650 1.8402 1.2237 1.2237 1.0694 1.0694 0.9194 0.9479 0.9479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.36976016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97918256 PAW double counting = 9144.66398428 -9156.82206412 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.47233973 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25056537 eV energy without entropy = -63.26216177 energy(sigma->0) = -63.25443084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1268249E-03 (-0.7622604E-06) number of electron 75.9999897 magnetization augmentation part 11.1967483 magnetization Broyden mixing: rms(total) = 0.30412E-03 rms(broyden)= 0.30403E-03 rms(prec ) = 0.55825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8649 6.0780 2.9891 2.4951 2.1206 1.5059 1.1106 1.1106 0.9268 0.9268 1.1073 1.1073 0.9013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.39956254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97917536 PAW double counting = 9145.25201334 -9157.40964326 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.44310691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25069220 eV energy without entropy = -63.26228860 energy(sigma->0) = -63.25455766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.8845105E-04 (-0.6245324E-06) number of electron 75.9999897 magnetization augmentation part 11.1967042 magnetization Broyden mixing: rms(total) = 0.19360E-03 rms(broyden)= 0.19349E-03 rms(prec ) = 0.31066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 6.5485 3.0191 2.5738 2.3990 1.6410 1.2760 1.2760 1.0743 1.0301 1.0301 0.9224 0.9391 0.9391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.42393049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97957198 PAW double counting = 9144.83176244 -9156.98986843 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.41874795 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25078065 eV energy without entropy = -63.26237705 energy(sigma->0) = -63.25464612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3384402E-04 (-0.2354461E-06) number of electron 75.9999897 magnetization augmentation part 11.1967221 magnetization Broyden mixing: rms(total) = 0.13467E-03 rms(broyden)= 0.13455E-03 rms(prec ) = 0.18657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9370 7.0785 3.5492 2.6556 2.3438 1.9273 1.4411 1.1496 1.1496 1.0798 1.0798 0.9319 0.9319 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.42390367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97938851 PAW double counting = 9144.37788722 -9156.53602342 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.41859494 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25081449 eV energy without entropy = -63.26241089 energy(sigma->0) = -63.25467996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.1305708E-04 (-0.9911712E-07) number of electron 75.9999897 magnetization augmentation part 11.1967203 magnetization Broyden mixing: rms(total) = 0.12453E-03 rms(broyden)= 0.12451E-03 rms(prec ) = 0.15890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8941 7.1232 3.7220 2.6576 2.3559 1.9227 1.2454 1.2454 0.9157 1.0540 0.9466 0.9466 1.0449 1.0449 1.0929 1.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.42507085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97935606 PAW double counting = 9144.48916525 -9156.64723037 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.41747944 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25082755 eV energy without entropy = -63.26242395 energy(sigma->0) = -63.25469302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4577069E-05 (-0.3677591E-07) number of electron 75.9999897 magnetization augmentation part 11.1967203 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1968.02633162 -Hartree energ DENC = -7586.42653012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97943441 PAW double counting = 9144.48677046 -9156.64485236 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.41608631 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.25083213 eV energy without entropy = -63.26242852 energy(sigma->0) = -63.25469759 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.1209 2 -95.8217 3 -76.9112 4 -86.0833 5 -86.0609 6 -86.1469 7 -85.6538 8 -85.4863 9 -86.4198 10 -85.6457 11 -86.4285 12 -85.5977 E-fermi : -6.3492 XC(G=0): -2.1560 alpha+bet : -1.1474 k-point 1 : 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Ewald -343.19919 3324.05976 -1012.83901 182.63239 15.02344 -189.81215 Hartree 1557.87484 5052.43808 976.11287 88.33811 -17.69240 -157.66688 E(xc) -408.63190 -408.82570 -408.78280 0.36402 0.10227 -0.03774 Local -2291.92316 -9484.63357 -1046.63501 -247.18980 18.74084 345.81729 n-local -303.03622 -309.88072 -304.32608 1.89918 3.51533 -0.99894 augment 149.80132 153.92087 150.04444 -2.87442 -1.94088 0.29099 Kinetic 1608.18123 1643.47095 1615.14269 -21.34573 -18.46705 2.54054 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8544481 -9.3716836 -11.2042582 1.8237508 -0.7184574 0.1331120 in kB -17.3907507 -15.0150989 -17.9512085 2.9219722 -1.1510962 0.2132691 external PRESSURE = -16.7856860 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice 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----------------------------------------------------------------------------------------------- -.983E+00 0.102E+02 -.840E+00 0.000E+00 -.284E-13 -.711E-13 0.979E+00 -.102E+02 0.853E+00 0.972E-03 0.753E-04 -.114E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15457 7.62132 5.30607 0.212130 0.094336 -0.083880 3.38603 3.15841 5.36568 -0.151213 -0.100508 0.200276 4.25115 6.14711 5.23656 0.010429 0.216500 -0.120027 3.18310 8.41146 3.93639 -0.002812 0.000078 0.019330 3.75761 8.48284 6.48322 0.082323 0.057916 0.025630 1.67506 7.22450 5.67506 -0.013421 -0.208267 -0.078421 2.56955 4.38655 5.97506 0.107005 -0.298461 -0.030894 3.22879 2.03542 6.47476 -0.074697 -0.270466 -0.178221 5.50357 6.72051 4.88305 0.066094 0.126626 -0.010660 2.72399 2.75321 3.98196 0.018667 -0.080394 0.210147 3.86366 5.46172 4.01455 -0.075087 0.361622 -0.110101 4.94696 3.32449 5.14034 -0.179419 0.101018 0.156821 ----------------------------------------------------------------------------------- total drift: -0.002583 0.004846 0.011866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.2508321282 eV energy without entropy= -63.2624285248 energy(sigma->0) = -63.25469759 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.637 0.941 0.488 2.066 2 0.610 0.944 0.544 2.099 3 1.066 1.828 0.038 2.931 4 1.476 3.745 0.006 5.227 5 1.476 3.747 0.006 5.229 6 1.476 3.747 0.006 5.229 7 1.475 3.752 0.006 5.232 8 1.474 3.752 0.006 5.232 9 1.494 3.644 0.011 5.149 10 1.475 3.748 0.006 5.229 11 1.494 3.645 0.010 5.149 12 1.475 3.749 0.006 5.230 -------------------------------------------------- tot 15.63 37.24 1.13 54.00 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 179.709 User time (sec): 178.817 System time (sec): 0.892 Elapsed time (sec): 179.889 Maximum memory used (kb): 908040. Average memory used (kb): N/A Minor page faults: 163634 Major page faults: 0 Voluntary context switches: 2358