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 23:49:02 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 0.317 0.766 0.525- 4 1.58 6 1.59 5 1.59 3 1.92 2 0.337 0.326 0.540- 12 1.54 10 1.56 8 1.58 7 1.59 3 0.424 0.607 0.512- 11 1.42 9 1.44 1 1.92 4 0.318 0.858 0.396- 1 1.58 5 0.385 0.848 0.644- 1 1.59 6 0.170 0.730 0.572- 1 1.59 7 0.235 0.426 0.609- 2 1.59 8 0.313 0.199 0.631- 2 1.58 9 0.545 0.675 0.476- 3 1.44 10 0.276 0.304 0.398- 2 1.56 11 0.412 0.509 0.410- 3 1.42 12 0.491 0.325 0.536- 2 1.54 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) 0.317299800 0.766494650 0.524873380 0.337296570 0.325612100 0.539625450 0.424173900 0.607091830 0.512041860 0.318085940 0.857854410 0.395948610 0.385023450 0.847617070 0.644002350 0.169958910 0.729503790 0.571931840 0.234928680 0.425875710 0.608740220 0.313326330 0.198932050 0.631063390 0.545370630 0.675465790 0.475996300 0.275821180 0.303939060 0.397587300 0.411876650 0.509220230 0.409925370 0.491241680 0.325145110 0.535534660 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) 0.31729980 0.76649465 0.52487338 0.33729657 0.32561210 0.53962545 0.42417390 0.60709183 0.51204186 0.31808594 0.85785441 0.39594861 0.38502345 0.84761707 0.64400235 0.16995891 0.72950379 0.57193184 0.23492868 0.42587571 0.60874022 0.31332633 0.19893205 0.63106339 0.54537063 0.67546579 0.47599630 0.27582118 0.30393906 0.39758730 0.41187665 0.50922023 0.40992537 0.49124168 0.32514511 0.53553466 position of ions in cartesian coordinates (Angst): 3.17299800 7.66494650 5.24873380 3.37296570 3.25612100 5.39625450 4.24173900 6.07091830 5.12041860 3.18085940 8.57854410 3.95948610 3.85023450 8.47617070 6.44002350 1.69958910 7.29503790 5.71931840 2.34928680 4.25875710 6.08740220 3.13326330 1.98932050 6.31063390 5.45370630 6.75465790 4.75996300 2.75821180 3.03939060 3.97587300 4.11876650 5.09220230 4.09925370 4.91241680 3.25145110 5.35534660 -------------------------------------------------------------------------------------------------------- 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 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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 2279 Maximum index for augmentation-charges 4065 (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) : 0.8017017E+03 (-0.2596847E+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 = 1983.53245429 -Hartree energ DENC = -7474.10976224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.89364004 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02025243 eigenvalues EBANDS = -456.44871342 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.70173976 eV energy without entropy = 801.68148733 energy(sigma->0) = 801.69498895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6991527E+03 (-0.6820684E+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 = 1983.53245429 -Hartree energ DENC = -7474.10976224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.89364004 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00376983 eigenvalues EBANDS = -1155.58489235 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.54907823 eV energy without entropy = 102.54530840 energy(sigma->0) = 102.54782162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.1650739E+03 (-0.1646097E+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 = 1983.53245429 -Hartree energ DENC = -7474.10976224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.89364004 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01383508 eigenvalues EBANDS = -1320.66887867 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.52484285 eV energy without entropy = -62.53867793 energy(sigma->0) = -62.52945454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4942960E+01 (-0.4920766E+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 = 1983.53245429 -Hartree energ DENC = -7474.10976224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.89364004 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1325.60960063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.46780334 eV energy without entropy = -67.47939989 energy(sigma->0) = -67.47166886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.5312441E-01 (-0.5298833E-01) number of electron 75.9999928 magnetization augmentation part 12.0889892 magnetization Broyden mixing: rms(total) = 0.20044E+01 rms(broyden)= 0.20003E+01 rms(prec ) = 0.23012E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7474.10976224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.89364004 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1325.66272480 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.52092776 eV energy without entropy = -67.53252405 energy(sigma->0) = -67.52479319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.4871082E+01 (-0.1908892E+01) number of electron 75.9999934 magnetization augmentation part 11.2510653 magnetization Broyden mixing: rms(total) = 0.10899E+01 rms(broyden)= 0.10891E+01 rms(prec ) = 0.11438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7573.52826780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53600564 PAW double counting = 6588.39986020 -6603.20579068 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1225.12820771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.64984600 eV energy without entropy = -62.66144228 energy(sigma->0) = -62.65371143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1829754E+00 (-0.1122785E+00) number of electron 75.9999935 magnetization augmentation part 11.2166877 magnetization Broyden mixing: rms(total) = 0.40112E+00 rms(broyden)= 0.40108E+00 rms(prec ) = 0.43677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 1.0721 1.5986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7585.33810984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40510150 PAW double counting = 8095.39982138 -8108.84487463 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1215.36536335 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.46687058 eV energy without entropy = -62.47846687 energy(sigma->0) = -62.47073601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1748991E-01 (-0.1054788E-01) number of electron 75.9999934 magnetization augmentation part 11.2199878 magnetization Broyden mixing: rms(total) = 0.14113E+00 rms(broyden)= 0.14112E+00 rms(prec ) = 0.16039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5230 2.3889 1.0901 1.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7590.95721531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.80978476 PAW double counting = 8882.94692264 -8895.59756090 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1210.92786623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44938068 eV energy without entropy = -62.46097696 energy(sigma->0) = -62.45324610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.3054950E-02 (-0.2244401E-02) number of electron 75.9999934 magnetization augmentation part 11.2150397 magnetization Broyden mixing: rms(total) = 0.32463E-01 rms(broyden)= 0.32449E-01 rms(prec ) = 0.44136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 2.4139 1.5122 0.9995 0.9995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7595.83941203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14349737 PAW double counting = 9312.24970133 -9324.49694308 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1206.78583358 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45243563 eV energy without entropy = -62.46403191 energy(sigma->0) = -62.45630106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.2296587E-03 (-0.7397927E-03) number of electron 75.9999935 magnetization augmentation part 11.2138311 magnetization Broyden mixing: rms(total) = 0.17850E-01 rms(broyden)= 0.17836E-01 rms(prec ) = 0.27015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 2.4818 1.7661 0.9380 0.9380 0.9491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7596.79627512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18011713 PAW double counting = 9279.95748613 -9292.18979320 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1205.88075460 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45266528 eV energy without entropy = -62.46426157 energy(sigma->0) = -62.45653071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.4469310E-03 (-0.9144263E-04) number of electron 75.9999934 magnetization augmentation part 11.2143774 magnetization Broyden mixing: rms(total) = 0.76604E-02 rms(broyden)= 0.76569E-02 rms(prec ) = 0.16913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.5187 2.1487 0.9832 0.9832 1.0880 1.0880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7597.15523593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18983820 PAW double counting = 9263.86947422 -9276.09277277 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1205.54097030 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45311222 eV energy without entropy = -62.46470850 energy(sigma->0) = -62.45697765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1167327E-02 (-0.5319932E-04) number of electron 75.9999934 magnetization augmentation part 11.2144659 magnetization Broyden mixing: rms(total) = 0.45090E-02 rms(broyden)= 0.45065E-02 rms(prec ) = 0.10555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 2.7631 2.4056 1.4858 0.9910 0.9910 0.9401 0.9401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7597.53858988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19436987 PAW double counting = 9240.33770075 -9252.56607469 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1205.15823996 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45427954 eV energy without entropy = -62.46587583 energy(sigma->0) = -62.45814497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 806 total energy-change (2. order) :-0.1193325E-02 (-0.3824212E-04) number of electron 75.9999934 magnetization augmentation part 11.2142393 magnetization Broyden mixing: rms(total) = 0.41378E-02 rms(broyden)= 0.41362E-02 rms(prec ) = 0.71786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6225 3.1532 2.4071 2.2550 1.1581 1.1581 1.0168 0.9160 0.9160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7597.77740349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19667958 PAW double counting = 9237.10382604 -9249.33453191 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.92059745 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45547287 eV energy without entropy = -62.46706915 energy(sigma->0) = -62.45933830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.1597863E-02 (-0.4313079E-04) number of electron 75.9999934 magnetization augmentation part 11.2135288 magnetization Broyden mixing: rms(total) = 0.21716E-02 rms(broyden)= 0.21688E-02 rms(prec ) = 0.37651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6585 3.6826 2.3885 2.3885 1.3352 1.1261 1.1261 0.9423 0.9683 0.9683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7597.97037934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19752979 PAW double counting = 9246.98867411 -9259.21962848 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.72982117 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45707073 eV energy without entropy = -62.46866702 energy(sigma->0) = -62.46093616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5192892E-03 (-0.9378418E-05) number of electron 75.9999934 magnetization augmentation part 11.2140975 magnetization Broyden mixing: rms(total) = 0.11104E-02 rms(broyden)= 0.11085E-02 rms(prec ) = 0.21729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6598 4.5297 2.5382 2.2654 1.2410 1.2410 1.1165 1.0152 1.0152 0.9076 0.7280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7597.97838148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19352408 PAW double counting = 9247.32898130 -9259.55685286 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.72141542 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45759002 eV energy without entropy = -62.46918631 energy(sigma->0) = -62.46145545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 699 total energy-change (2. order) :-0.2721508E-03 (-0.1882979E-05) number of electron 75.9999934 magnetization augmentation part 11.2140133 magnetization Broyden mixing: rms(total) = 0.76507E-03 rms(broyden)= 0.76483E-03 rms(prec ) = 0.15245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7582 5.3294 2.6085 2.2785 1.7565 1.1315 1.1315 1.1578 1.1578 0.9452 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7598.01336266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19356571 PAW double counting = 9247.81399301 -9260.04271517 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.68589742 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45786217 eV energy without entropy = -62.46945846 energy(sigma->0) = -62.46172760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.2600010E-03 (-0.1609122E-05) number of electron 75.9999934 magnetization augmentation part 11.2139669 magnetization Broyden mixing: rms(total) = 0.40279E-03 rms(broyden)= 0.40248E-03 rms(prec ) = 0.81388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9317 6.5521 3.1102 2.4900 2.2512 1.6956 1.0971 1.0971 0.9099 0.9099 0.9281 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7598.02807001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19336119 PAW double counting = 9248.79292645 -9261.02167473 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.67121942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45812217 eV energy without entropy = -62.46971846 energy(sigma->0) = -62.46198760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1622980E-03 (-0.1263505E-05) number of electron 75.9999934 magnetization augmentation part 11.2139442 magnetization Broyden mixing: rms(total) = 0.24637E-03 rms(broyden)= 0.24624E-03 rms(prec ) = 0.38259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9714 7.1645 3.5045 2.5234 2.2352 1.8394 1.1685 1.1685 1.1470 0.9175 0.9175 1.0448 1.0448 0.9521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7598.03380468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19335708 PAW double counting = 9248.81421483 -9261.04313044 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.66547562 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45828447 eV energy without entropy = -62.46988076 energy(sigma->0) = -62.46214990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4136223E-04 (-0.2525357E-06) number of electron 75.9999934 magnetization augmentation part 11.2139613 magnetization Broyden mixing: rms(total) = 0.15070E-03 rms(broyden)= 0.15062E-03 rms(prec ) = 0.21854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0254 7.4720 3.7265 2.4897 2.4897 1.9894 1.9894 1.1260 1.1260 0.9166 0.9166 1.0605 1.0605 1.0494 0.9432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7598.03130905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19317067 PAW double counting = 9248.47030123 -9260.69916610 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.66787695 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45832583 eV energy without entropy = -62.46992212 energy(sigma->0) = -62.46219126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.2579908E-04 (-0.1261374E-06) number of electron 75.9999934 magnetization augmentation part 11.2139655 magnetization Broyden mixing: rms(total) = 0.65289E-04 rms(broyden)= 0.65242E-04 rms(prec ) = 0.91636E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0498 7.9480 4.2480 2.7823 2.3869 2.2243 1.8465 1.1522 1.1522 0.9134 0.9134 1.0485 1.0485 0.9436 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7598.03014214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19312783 PAW double counting = 9248.19125873 -9260.42004625 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.66910417 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45835163 eV energy without entropy = -62.46994792 energy(sigma->0) = -62.46221706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) :-0.6098767E-05 (-0.3820918E-07) number of electron 75.9999934 magnetization augmentation part 11.2139655 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1983.53245429 -Hartree energ DENC = -7598.03085698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.19320020 PAW double counting = 9248.22908287 -9260.45787670 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.66846148 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45835773 eV energy without entropy = -62.46995402 energy(sigma->0) = -62.46222316 -------------------------------------------------------------------------------------------------------- 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 -96.4552 2 -95.4882 3 -77.2457 4 -86.2820 5 -86.0532 6 -86.1624 7 -85.4692 8 -84.8798 9 -86.5905 10 -85.3897 11 -87.2293 12 -85.7165 E-fermi : -6.4418 XC(G=0): -2.1503 alpha+bet : -1.1474 k-point 1 : 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20.07864 20.07864 Ewald -294.80573 3432.46678 -1154.13342 225.96448 -57.75493 -296.98327 Hartree 1599.23367 5115.89534 882.90039 134.51315 -60.75540 -229.20706 E(xc) -408.92346 -408.66841 -409.13158 0.31524 0.08173 -0.17259 Local -2383.20571 -9642.21490 -822.91462 -339.26080 135.15537 517.73527 n-local -302.55336 -309.17436 -306.73979 1.78960 3.07094 -1.88774 augment 150.07150 152.29806 151.61299 -2.51285 -2.03935 1.26662 Kinetic 1611.08245 1629.51690 1629.40237 -18.25638 -19.05296 10.59945 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0219959 -9.8019561 -8.9250162 2.5524328 -1.2946041 1.3506768 in kB -14.4548374 -15.7044718 -14.2994587 4.0894499 -2.0741853 2.1640237 external PRESSURE = -14.8195893 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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----------------------------------------------------------------------------------------------- -.387E+01 0.331E+01 0.683E+01 0.114E-12 -.284E-13 -.178E-12 0.387E+01 -.328E+01 -.683E+01 -.364E-03 0.585E-03 0.901E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.17300 7.66495 5.24873 0.093428 -0.527721 0.244996 3.37297 3.25612 5.39625 -2.004336 -1.071517 0.715940 4.24174 6.07092 5.12042 0.184744 1.393091 0.987961 3.18086 8.57854 3.95949 -0.031842 -0.230635 -0.106856 3.85023 8.47617 6.44002 0.009981 -0.516107 -0.380861 1.69959 7.29504 5.71932 0.415181 -0.109841 -0.368595 2.34929 4.25876 6.08740 0.614025 0.855692 0.107203 3.13326 1.98932 6.31063 -0.259080 -0.831244 0.243536 5.45371 6.75466 4.75996 0.045153 -0.109013 -0.026291 2.75821 3.03939 3.97587 -0.251386 -0.506914 -1.009484 4.11877 5.09220 4.09925 -0.736365 1.243607 -0.662562 4.91242 3.25145 5.35535 1.920497 0.410602 0.255010 ----------------------------------------------------------------------------------- total drift: 0.001296 0.028481 0.004490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.4583577293 eV energy without entropy= -62.4699540164 energy(sigma->0) = -62.46222316 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.627 0.899 0.457 1.983 2 0.619 0.986 0.593 2.197 3 1.055 1.825 0.038 2.917 4 1.477 3.742 0.006 5.225 5 1.477 3.738 0.006 5.221 6 1.477 3.738 0.006 5.221 7 1.474 3.753 0.006 5.233 8 1.472 3.765 0.006 5.243 9 1.495 3.641 0.010 5.146 10 1.473 3.767 0.006 5.247 11 1.496 3.650 0.011 5.157 12 1.475 3.773 0.007 5.255 -------------------------------------------------- tot 15.62 37.28 1.15 54.05 total amount of memory used by VASP MPI-rank0 241668. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1620. 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): 180.807 User time (sec): 179.995 System time (sec): 0.812 Elapsed time (sec): 180.903 Maximum memory used (kb): 912740. Average memory used (kb): N/A Minor page faults: 168004 Major page faults: 0 Voluntary context switches: 2396