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 01:48:23 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.302 0.745 0.543- 6 1.58 5 1.58 4 1.58 3 1.73 2 0.296 0.424 0.534- 7 1.59 10 1.59 8 1.59 3 1.73 3 0.362 0.583 0.529- 9 1.45 2 1.73 1 1.73 4 0.319 0.820 0.405- 1 1.58 5 0.386 0.823 0.652- 1 1.58 6 0.150 0.739 0.584- 1 1.58 7 0.160 0.455 0.610- 2 1.59 8 0.377 0.318 0.621- 2 1.59 9 0.499 0.607 0.488- 3 1.45 10 0.255 0.355 0.396- 2 1.59 11 0.508 0.372 0.398- 12 1.43 12 0.611 0.331 0.488- 11 1.43 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) 0.302494060 0.744693050 0.542945180 0.295770740 0.423932750 0.534021250 0.362059020 0.583141980 0.528963480 0.318910010 0.820020190 0.404709970 0.386028910 0.823402250 0.651778360 0.150152980 0.739364580 0.584057600 0.159567090 0.455482290 0.609596830 0.376616690 0.317999900 0.621060590 0.499008400 0.606937570 0.487924520 0.255443500 0.354943790 0.396439610 0.507661910 0.371723500 0.397911430 0.610690430 0.331109950 0.487861920 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) 0.30249406 0.74469305 0.54294518 0.29577074 0.42393275 0.53402125 0.36205902 0.58314198 0.52896348 0.31891001 0.82002019 0.40470997 0.38602891 0.82340225 0.65177836 0.15015298 0.73936458 0.58405760 0.15956709 0.45548229 0.60959683 0.37661669 0.31799990 0.62106059 0.49900840 0.60693757 0.48792452 0.25544350 0.35494379 0.39643961 0.50766191 0.37172350 0.39791143 0.61069043 0.33110995 0.48786192 position of ions in cartesian coordinates (Angst): 3.02494060 7.44693050 5.42945180 2.95770740 4.23932750 5.34021250 3.62059020 5.83141980 5.28963480 3.18910010 8.20020190 4.04709970 3.86028910 8.23402250 6.51778360 1.50152980 7.39364580 5.84057600 1.59567090 4.55482290 6.09596830 3.76616690 3.17999900 6.21060590 4.99008400 6.06937570 4.87924520 2.55443500 3.54943790 3.96439610 5.07661910 3.71723500 3.97911430 6.10690430 3.31109950 4.87861920 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2266 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8048977E+03 (-0.2580155E+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 = 1820.69178064 -Hartree energ DENC = -7321.94985746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60773344 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00340410 eigenvalues EBANDS = -442.26240826 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.89771291 eV energy without entropy = 804.90111701 energy(sigma->0) = 804.89884761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6966263E+03 (-0.6800454E+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 = 1820.69178064 -Hartree energ DENC = -7321.94985746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60773344 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00104770 eigenvalues EBANDS = -1138.89109945 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.27137812 eV energy without entropy = 108.27242582 energy(sigma->0) = 108.27172735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1680185E+03 (-0.1673442E+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 = 1820.69178064 -Hartree energ DENC = -7321.94985746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60773344 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144949 eigenvalues EBANDS = -1306.91205961 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.74708485 eV energy without entropy = -59.74853434 energy(sigma->0) = -59.74756802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5096697E+01 (-0.5081512E+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 = 1820.69178064 -Hartree energ DENC = -7321.94985746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60773344 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01657097 eigenvalues EBANDS = -1312.02387768 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.84378144 eV energy without entropy = -64.86035241 energy(sigma->0) = -64.84930510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) :-0.6024767E-01 (-0.6013275E-01) number of electron 76.0000140 magnetization augmentation part 11.8811576 magnetization Broyden mixing: rms(total) = 0.20615E+01 rms(broyden)= 0.20530E+01 rms(prec ) = 0.23502E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7321.94985746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60773344 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01657022 eigenvalues EBANDS = -1312.08412459 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.90402911 eV energy without entropy = -64.92059933 energy(sigma->0) = -64.90955251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5166844E+01 (-0.1778888E+01) number of electron 76.0000143 magnetization augmentation part 11.2001783 magnetization Broyden mixing: rms(total) = 0.10797E+01 rms(broyden)= 0.10790E+01 rms(prec ) = 0.11422E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 1.3585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7408.18595264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45116496 PAW double counting = 6518.65050116 -6532.75546650 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1224.33331315 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73718542 eV energy without entropy = -59.74878174 energy(sigma->0) = -59.74105086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.2727021E+00 (-0.1303118E+00) number of electron 76.0000144 magnetization augmentation part 11.1517016 magnetization Broyden mixing: rms(total) = 0.42381E+00 rms(broyden)= 0.42374E+00 rms(prec ) = 0.45812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 1.1050 1.7697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7423.07936406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53243532 PAW double counting = 8008.43320279 -8021.49947920 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1211.28715897 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46448336 eV energy without entropy = -59.47607970 energy(sigma->0) = -59.46834881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2152936E-01 (-0.1830768E-01) number of electron 76.0000143 magnetization augmentation part 11.1585311 magnetization Broyden mixing: rms(total) = 0.12491E+00 rms(broyden)= 0.12488E+00 rms(prec ) = 0.14184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.2993 1.1211 1.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7429.48223919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97841106 PAW double counting = 8836.97631874 -8849.40178122 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1205.94954415 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44295400 eV energy without entropy = -59.45455034 energy(sigma->0) = -59.44681945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.4599370E-02 (-0.2467715E-02) number of electron 76.0000144 magnetization augmentation part 11.1557772 magnetization Broyden mixing: rms(total) = 0.36395E-01 rms(broyden)= 0.36322E-01 rms(prec ) = 0.44060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 2.3815 1.4629 1.0033 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7433.87638636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25038331 PAW double counting = 9109.47235380 -9121.68114681 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.04863815 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44755337 eV energy without entropy = -59.45914979 energy(sigma->0) = -59.45141885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1888116E-02 (-0.6097850E-03) number of electron 76.0000144 magnetization augmentation part 11.1541618 magnetization Broyden mixing: rms(total) = 0.18038E-01 rms(broyden)= 0.18033E-01 rms(prec ) = 0.24112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 2.4050 1.7627 1.0126 1.0126 0.9727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7435.08887917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30141857 PAW double counting = 9105.53152043 -9117.71140097 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1200.91798134 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.44944149 eV energy without entropy = -59.46103805 energy(sigma->0) = -59.45330701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1481596E-02 (-0.1396027E-03) number of electron 76.0000143 magnetization augmentation part 11.1552929 magnetization Broyden mixing: rms(total) = 0.68822E-02 rms(broyden)= 0.68729E-02 rms(prec ) = 0.12594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.3872 2.1428 1.1506 0.9967 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7435.70318910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31256339 PAW double counting = 9087.47902956 -9099.64788407 entropy T*S EENTRO = 0.01159679 eigenvalues EBANDS = -1200.32732408 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45092309 eV energy without entropy = -59.46251987 energy(sigma->0) = -59.45478868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1377224E-02 (-0.2695220E-04) number of electron 76.0000143 magnetization augmentation part 11.1548846 magnetization Broyden mixing: rms(total) = 0.29914E-02 rms(broyden)= 0.29891E-02 rms(prec ) = 0.76865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.7250 2.4706 1.4840 1.0938 0.9526 0.9702 0.9702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7436.32116331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.32845784 PAW double counting = 9077.70416881 -9089.87409288 entropy T*S EENTRO = 0.01159719 eigenvalues EBANDS = -1199.72555238 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45230031 eV energy without entropy = -59.46389750 energy(sigma->0) = -59.45616604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1428239E-02 (-0.2005268E-04) number of electron 76.0000143 magnetization augmentation part 11.1546664 magnetization Broyden mixing: rms(total) = 0.22566E-02 rms(broyden)= 0.22558E-02 rms(prec ) = 0.47387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 2.8531 2.3860 1.8444 0.9871 0.9871 1.1529 0.9795 0.9096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7436.89803308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.33865205 PAW double counting = 9071.41777264 -9083.58804916 entropy T*S EENTRO = 0.01159770 eigenvalues EBANDS = -1199.15995312 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45372855 eV energy without entropy = -59.46532625 energy(sigma->0) = -59.45759445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.8576343E-03 (-0.1074188E-04) number of electron 76.0000143 magnetization augmentation part 11.1546232 magnetization Broyden mixing: rms(total) = 0.13510E-02 rms(broyden)= 0.13502E-02 rms(prec ) = 0.30009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 3.0844 2.3817 2.3817 1.3060 0.9715 0.9715 1.0472 1.0472 0.8753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.18559980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34119978 PAW double counting = 9075.06810114 -9087.23713516 entropy T*S EENTRO = 0.01159805 eigenvalues EBANDS = -1198.87703461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45458618 eV energy without entropy = -59.46618423 energy(sigma->0) = -59.45845220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.5844934E-03 (-0.5776936E-05) number of electron 76.0000143 magnetization augmentation part 11.1546783 magnetization Broyden mixing: rms(total) = 0.76769E-03 rms(broyden)= 0.76575E-03 rms(prec ) = 0.15351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7065 4.4469 2.6591 2.3300 1.6826 0.9615 0.9615 1.1081 1.0366 1.0366 0.8420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.44597910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34230624 PAW double counting = 9077.68099136 -9089.84908804 entropy T*S EENTRO = 0.01159837 eigenvalues EBANDS = -1198.61928393 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45517068 eV energy without entropy = -59.46676904 energy(sigma->0) = -59.45903680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1778377E-03 (-0.1468185E-05) number of electron 76.0000143 magnetization augmentation part 11.1546919 magnetization Broyden mixing: rms(total) = 0.45802E-03 rms(broyden)= 0.45782E-03 rms(prec ) = 0.95227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7106 4.8061 2.7532 2.3772 1.8482 0.9601 0.9601 1.1358 1.1358 0.9867 0.9867 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.54451927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34239257 PAW double counting = 9077.29292511 -9089.46129392 entropy T*S EENTRO = 0.01159848 eigenvalues EBANDS = -1198.52073590 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45534851 eV energy without entropy = -59.46694699 energy(sigma->0) = -59.45921467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1618361E-03 (-0.1035264E-05) number of electron 76.0000143 magnetization augmentation part 11.1546582 magnetization Broyden mixing: rms(total) = 0.28330E-03 rms(broyden)= 0.28300E-03 rms(prec ) = 0.54357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8563 6.0338 2.8010 2.4077 2.4077 1.6108 0.9561 0.9561 1.2063 1.0278 1.0278 0.8635 0.9776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.58373630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34243975 PAW double counting = 9077.50965322 -9089.67846355 entropy T*S EENTRO = 0.01159849 eigenvalues EBANDS = -1198.48128637 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45551035 eV energy without entropy = -59.46710884 energy(sigma->0) = -59.45937651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.8472018E-04 (-0.5308439E-06) number of electron 76.0000143 magnetization augmentation part 11.1546551 magnetization Broyden mixing: rms(total) = 0.14986E-03 rms(broyden)= 0.14977E-03 rms(prec ) = 0.27859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9698 6.8964 3.3592 2.8034 2.4937 1.7399 1.2633 1.2633 0.9594 0.9594 1.0417 1.0417 0.8646 0.9208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.60290938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34245416 PAW double counting = 9077.08672603 -9089.25573537 entropy T*S EENTRO = 0.01159848 eigenvalues EBANDS = -1198.46201341 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45559507 eV energy without entropy = -59.46719355 energy(sigma->0) = -59.45946123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.4191174E-04 (-0.2856972E-06) number of electron 76.0000143 magnetization augmentation part 11.1546656 magnetization Broyden mixing: rms(total) = 0.10785E-03 rms(broyden)= 0.10779E-03 rms(prec ) = 0.14597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9670 7.2298 3.7073 2.5971 2.1855 2.1855 1.3406 1.3406 0.9608 0.9608 1.0963 1.0963 1.0565 0.8904 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.60703584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34229479 PAW double counting = 9076.87929209 -9089.04819596 entropy T*S EENTRO = 0.01159847 eigenvalues EBANDS = -1198.45787496 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45563698 eV energy without entropy = -59.46723545 energy(sigma->0) = -59.45950314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1083348E-04 (-0.7788233E-07) number of electron 76.0000143 magnetization augmentation part 11.1546597 magnetization Broyden mixing: rms(total) = 0.49355E-04 rms(broyden)= 0.49315E-04 rms(prec ) = 0.80647E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0660 7.7420 4.3963 2.7876 2.4123 2.4123 1.6958 1.5020 1.2806 0.9592 0.9592 1.0680 1.0680 0.9135 0.8964 0.8964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.60881007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34231629 PAW double counting = 9077.21497253 -9089.38377403 entropy T*S EENTRO = 0.01159847 eigenvalues EBANDS = -1198.45623543 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45564781 eV energy without entropy = -59.46724629 energy(sigma->0) = -59.45951397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.8162316E-05 (-0.6534929E-07) number of electron 76.0000143 magnetization augmentation part 11.1546597 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1820.69178064 -Hartree energ DENC = -7437.60996413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34231735 PAW double counting = 9077.15466583 -9089.32345651 entropy T*S EENTRO = 0.01159847 eigenvalues EBANDS = -1198.45510142 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.45565598 eV energy without entropy = -59.46725445 energy(sigma->0) = -59.45952213 -------------------------------------------------------------------------------------------------------- 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 -95.6223 2 -95.7165 3 -75.1538 4 -85.6125 5 -85.6161 6 -85.7677 7 -85.5719 8 -85.6140 9 -86.1913 10 -85.6986 11 -87.8601 12 -87.5568 E-fermi : -6.4703 XC(G=0): -2.1810 alpha+bet : -1.1474 k-point 1 : 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988.06380 2074.47303 -1241.85003 -360.81665 115.29960 -330.60706 Hartree 2684.44016 3942.43362 810.73609 -284.23352 118.39033 -309.13657 E(xc) -407.58963 -408.46934 -408.39416 -0.05996 -0.04341 -0.10837 Local -4720.71243 -7141.88668 -667.48222 635.38892 -245.90693 656.30014 n-local -301.39900 -307.65845 -309.63507 -1.11704 -1.82279 3.37083 augment 144.74438 156.65529 150.69496 1.88924 2.44664 -4.37876 Kinetic 1583.12646 1653.11107 1635.13957 8.16657 11.91122 -15.84413 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.2476235 -11.2628299 -10.7122364 -0.7824364 0.2746633 -0.4039282 in kB -14.8163328 -18.0450507 -17.1629023 -1.2536019 0.4400593 -0.6471646 external PRESSURE = -16.6747619 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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----------------------------------------------------------------------------------------------- -.155E+02 0.283E+01 0.670E+01 -.227E-12 -.171E-12 -.171E-12 0.155E+02 -.281E+01 -.672E+01 0.568E-03 0.831E-04 0.160E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.02494 7.44693 5.42945 0.057400 -0.101900 -0.005215 2.95771 4.23933 5.34021 -0.191669 -0.255029 0.386984 3.62059 5.83142 5.28963 0.106058 0.185554 -0.045315 3.18910 8.20020 4.04710 -0.025721 0.114399 -0.064879 3.86029 8.23402 6.51778 0.008823 0.098588 0.070281 1.50153 7.39365 5.84058 -0.141224 0.038972 0.024610 1.59567 4.55482 6.09597 -0.142384 -0.006158 0.016400 3.76617 3.18000 6.21061 -0.109733 0.256541 -0.071533 4.99008 6.06938 4.87925 -0.082309 -0.171380 0.063058 2.55443 3.54944 3.96440 0.064242 0.138337 -0.059305 5.07662 3.71724 3.97911 0.294995 -0.325717 -0.202021 6.10690 3.31110 4.87862 0.161522 0.027791 -0.113065 ----------------------------------------------------------------------------------- total drift: 0.009738 0.019767 -0.015640 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4556559770 eV energy without entropy= -59.4672544482 energy(sigma->0) = -59.45952213 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.961 0.516 2.104 2 0.622 0.946 0.501 2.069 3 0.978 2.094 0.020 3.092 4 1.475 3.751 0.006 5.232 5 1.475 3.751 0.006 5.231 6 1.475 3.751 0.006 5.232 7 1.475 3.751 0.006 5.231 8 1.475 3.748 0.006 5.229 9 1.492 3.639 0.010 5.141 10 1.475 3.747 0.006 5.228 11 1.510 3.545 0.011 5.065 12 1.512 3.531 0.010 5.053 -------------------------------------------------- tot 15.59 37.21 1.10 53.91 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 173.545 User time (sec): 172.725 System time (sec): 0.820 Elapsed time (sec): 173.673 Maximum memory used (kb): 905856. Average memory used (kb): N/A Minor page faults: 178766 Major page faults: 0 Voluntary context switches: 2697