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 23:35:11 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 0.318 0.769 0.527- 6 1.58 4 1.59 5 1.59 3 1.91 2 0.335 0.324 0.543- 8 1.54 7 1.57 10 1.58 12 1.60 3 0.423 0.611 0.512- 9 1.44 11 1.45 1 1.91 4 0.318 0.859 0.396- 1 1.59 5 0.385 0.851 0.645- 1 1.59 6 0.171 0.729 0.571- 1 1.58 7 0.233 0.422 0.611- 2 1.57 8 0.311 0.198 0.628- 2 1.54 9 0.545 0.676 0.473- 3 1.44 10 0.276 0.303 0.398- 2 1.58 11 0.414 0.510 0.408- 3 1.45 12 0.495 0.322 0.536- 2 1.60 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) 0.318119930 0.768791780 0.526548620 0.334799330 0.324029250 0.543085550 0.423223440 0.610513920 0.511884110 0.318478310 0.858692490 0.395781880 0.384888950 0.850998490 0.645163370 0.171418010 0.729103730 0.571295450 0.232814860 0.422256120 0.610675400 0.310504200 0.197940120 0.628184830 0.545437930 0.675868410 0.473472560 0.276012140 0.302558310 0.397532520 0.414025510 0.509855180 0.407575120 0.494681130 0.322143980 0.536071340 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) 0.31811993 0.76879178 0.52654862 0.33479933 0.32402925 0.54308555 0.42322344 0.61051392 0.51188411 0.31847831 0.85869249 0.39578188 0.38488895 0.85099849 0.64516337 0.17141801 0.72910373 0.57129545 0.23281486 0.42225612 0.61067540 0.31050420 0.19794012 0.62818483 0.54543793 0.67586841 0.47347256 0.27601214 0.30255831 0.39753252 0.41402551 0.50985518 0.40757512 0.49468113 0.32214398 0.53607134 position of ions in cartesian coordinates (Angst): 3.18119930 7.68791780 5.26548620 3.34799330 3.24029250 5.43085550 4.23223440 6.10513920 5.11884110 3.18478310 8.58692490 3.95781880 3.84888950 8.50998490 6.45163370 1.71418010 7.29103730 5.71295450 2.32814860 4.22256120 6.10675400 3.10504200 1.97940120 6.28184830 5.45437930 6.75868410 4.73472560 2.76012140 3.02558310 3.97532520 4.14025510 5.09855180 4.07575120 4.94681130 3.22143980 5.36071340 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2280 Maximum index for augmentation-charges 4062 (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) : 0.8002297E+03 (-0.2595195E+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 = 1931.18838232 -Hartree energ DENC = -7424.25910688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.69936107 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00958549 eigenvalues EBANDS = -455.22241860 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 800.22967206 eV energy without entropy = 800.22008657 energy(sigma->0) = 800.22647690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6971402E+03 (-0.6800663E+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 = 1931.18838232 -Hartree energ DENC = -7424.25910688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.69936107 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00299806 eigenvalues EBANDS = -1152.35606328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.08943995 eV energy without entropy = 103.08644189 energy(sigma->0) = 103.08844060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 798 total energy-change (2. order) :-0.1655825E+03 (-0.1651235E+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 = 1931.18838232 -Hartree energ DENC = -7424.25910688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.69936107 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01343081 eigenvalues EBANDS = -1317.94897468 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.49303871 eV energy without entropy = -62.50646952 energy(sigma->0) = -62.49751564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4948699E+01 (-0.4925716E+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 = 1931.18838232 -Hartree energ DENC = -7424.25910688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.69936107 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1322.89583919 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.44173752 eV energy without entropy = -67.45333403 energy(sigma->0) = -67.44560302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5434435E-01 (-0.5421306E-01) number of electron 76.0000020 magnetization augmentation part 12.0801458 magnetization Broyden mixing: rms(total) = 0.19942E+01 rms(broyden)= 0.19900E+01 rms(prec ) = 0.22924E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7424.25910688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.69936107 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1322.95018333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.49608187 eV energy without entropy = -67.50767816 energy(sigma->0) = -67.49994730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.4855836E+01 (-0.1903013E+01) number of electron 76.0000016 magnetization augmentation part 11.2370558 magnetization Broyden mixing: rms(total) = 0.10903E+01 rms(broyden)= 0.10895E+01 rms(prec ) = 0.11440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7523.77559633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33703239 PAW double counting = 6570.36649614 -6585.15172080 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1222.34893946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.64024567 eV energy without entropy = -62.65184195 energy(sigma->0) = -62.64411109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.1836269E+00 (-0.1083370E+00) number of electron 76.0000014 magnetization augmentation part 11.2084688 magnetization Broyden mixing: rms(total) = 0.39994E+00 rms(broyden)= 0.39991E+00 rms(prec ) = 0.43618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 1.0635 1.5983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7535.01411981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16360887 PAW double counting = 8050.53836209 -8063.94201689 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1213.13493544 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.45661878 eV energy without entropy = -62.46821507 energy(sigma->0) = -62.46048421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1656117E-01 (-0.1112600E-01) number of electron 76.0000014 magnetization augmentation part 11.2080490 magnetization Broyden mixing: rms(total) = 0.14247E+00 rms(broyden)= 0.14246E+00 rms(prec ) = 0.16150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 2.3744 1.0352 1.1421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7540.96882258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58472154 PAW double counting = 8827.66459677 -8840.28046542 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1208.37257033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44005761 eV energy without entropy = -62.45165390 energy(sigma->0) = -62.44392304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4093944E-02 (-0.2509614E-02) number of electron 76.0000014 magnetization augmentation part 11.2044785 magnetization Broyden mixing: rms(total) = 0.34174E-01 rms(broyden)= 0.34159E-01 rms(prec ) = 0.45196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 2.4064 1.4936 0.9730 1.0078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7545.59341341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89851180 PAW double counting = 9239.51036202 -9251.71308225 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1204.47901211 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44415156 eV energy without entropy = -62.45574784 energy(sigma->0) = -62.44801698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2043312E-03 (-0.6473479E-03) number of electron 76.0000014 magnetization augmentation part 11.2026582 magnetization Broyden mixing: rms(total) = 0.18686E-01 rms(broyden)= 0.18675E-01 rms(prec ) = 0.27493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 2.4870 1.7672 0.9481 0.9481 0.9657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7546.61777983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94064257 PAW double counting = 9211.61360533 -9223.79690576 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1203.51640060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44435589 eV energy without entropy = -62.45595218 energy(sigma->0) = -62.44822132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4573766E-03 (-0.9504302E-04) number of electron 76.0000014 magnetization augmentation part 11.2032247 magnetization Broyden mixing: rms(total) = 0.81354E-02 rms(broyden)= 0.81304E-02 rms(prec ) = 0.16708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 2.5564 2.1432 0.9634 0.9634 1.0241 1.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.00735677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95133674 PAW double counting = 9193.59349289 -9205.76456825 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1203.15020027 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44481326 eV energy without entropy = -62.45640955 energy(sigma->0) = -62.44867869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.9915750E-03 (-0.4141932E-04) number of electron 76.0000014 magnetization augmentation part 11.2033269 magnetization Broyden mixing: rms(total) = 0.42092E-02 rms(broyden)= 0.42073E-02 rms(prec ) = 0.10516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 2.6912 2.3658 1.4150 0.9741 0.9741 0.9587 0.9587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.37057320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95627062 PAW double counting = 9168.13552434 -9180.31060953 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.78889947 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44580484 eV energy without entropy = -62.45740113 energy(sigma->0) = -62.44967027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) :-0.1218185E-02 (-0.3707167E-04) number of electron 76.0000014 magnetization augmentation part 11.2029469 magnetization Broyden mixing: rms(total) = 0.41150E-02 rms(broyden)= 0.41134E-02 rms(prec ) = 0.72011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6046 3.1808 2.4241 2.1677 1.0785 1.0785 1.0630 0.9221 0.9221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.62003796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95893480 PAW double counting = 9163.43111490 -9175.60976204 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.53975513 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44702302 eV energy without entropy = -62.45861931 energy(sigma->0) = -62.45088845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) :-0.1471522E-02 (-0.3175633E-04) number of electron 76.0000014 magnetization augmentation part 11.2025721 magnetization Broyden mixing: rms(total) = 0.15028E-02 rms(broyden)= 0.14996E-02 rms(prec ) = 0.33211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6789 3.8683 2.5694 2.1996 1.3782 1.0952 1.0952 0.9596 0.9724 0.9724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.78860740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95807417 PAW double counting = 9171.62518176 -9183.80358107 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.37204441 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44849455 eV energy without entropy = -62.46009083 energy(sigma->0) = -62.45235997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.6239643E-03 (-0.8809703E-05) number of electron 76.0000014 magnetization augmentation part 11.2028407 magnetization Broyden mixing: rms(total) = 0.10895E-02 rms(broyden)= 0.10883E-02 rms(prec ) = 0.20894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6672 4.4997 2.5841 2.2106 1.6008 1.1908 0.9908 0.9908 0.9728 0.9728 0.6585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.82488353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95523759 PAW double counting = 9173.49377643 -9185.67034862 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.33538277 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44911851 eV energy without entropy = -62.46071480 energy(sigma->0) = -62.45298394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.2838719E-03 (-0.1523052E-05) number of electron 76.0000014 magnetization augmentation part 11.2028390 magnetization Broyden mixing: rms(total) = 0.68061E-03 rms(broyden)= 0.68035E-03 rms(prec ) = 0.13761E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7766 5.3932 2.6635 2.2175 2.0586 1.0695 1.0695 1.1748 1.0677 0.9884 0.9198 0.9198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.84909442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95483801 PAW double counting = 9174.58320117 -9186.75974936 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.31108017 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44940238 eV energy without entropy = -62.46099867 energy(sigma->0) = -62.45326781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 670 total energy-change (2. order) :-0.2395958E-03 (-0.1653172E-05) number of electron 76.0000014 magnetization augmentation part 11.2028148 magnetization Broyden mixing: rms(total) = 0.43947E-03 rms(broyden)= 0.43908E-03 rms(prec ) = 0.79331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8781 6.2871 2.8568 2.4127 2.4127 1.6565 1.0409 1.0409 0.9512 1.0063 1.0063 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.86004714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95462316 PAW double counting = 9175.01681286 -9187.19379629 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.29971696 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44964198 eV energy without entropy = -62.46123826 energy(sigma->0) = -62.45350741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.1352942E-03 (-0.7783173E-06) number of electron 76.0000014 magnetization augmentation part 11.2027868 magnetization Broyden mixing: rms(total) = 0.25858E-03 rms(broyden)= 0.25833E-03 rms(prec ) = 0.40349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9206 6.9514 3.4211 2.5562 2.1890 1.7451 1.1282 1.1282 0.9525 0.9525 1.0554 1.0554 0.9162 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.86645997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95480785 PAW double counting = 9174.69449451 -9186.87183904 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.29326300 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44977727 eV energy without entropy = -62.46137356 energy(sigma->0) = -62.45364270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.3734186E-04 (-0.2307670E-06) number of electron 76.0000014 magnetization augmentation part 11.2027876 magnetization Broyden mixing: rms(total) = 0.16368E-03 rms(broyden)= 0.16362E-03 rms(prec ) = 0.24414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9567 7.4324 3.6331 2.5902 2.3304 1.8540 1.4040 1.1432 1.1432 0.9561 0.9561 0.9325 0.9325 1.0429 1.0429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.86594881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95472436 PAW double counting = 9174.60963127 -9186.78687620 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.29382763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44981461 eV energy without entropy = -62.46141090 energy(sigma->0) = -62.45368004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 590 total energy-change (2. order) :-0.2721303E-04 (-0.1450308E-06) number of electron 76.0000014 magnetization augmentation part 11.2028057 magnetization Broyden mixing: rms(total) = 0.94366E-04 rms(broyden)= 0.94295E-04 rms(prec ) = 0.13288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9748 7.6801 3.9853 2.5868 2.3109 2.3109 1.7265 1.1169 1.1169 0.9951 0.9951 0.9152 0.9152 1.0471 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.86356910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95459372 PAW double counting = 9174.24001034 -9186.41713228 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.29622689 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44984183 eV energy without entropy = -62.46143811 energy(sigma->0) = -62.45370726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 526 total energy-change (2. order) :-0.9769183E-05 (-0.4731986E-07) number of electron 76.0000014 magnetization augmentation part 11.2028057 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1931.18838232 -Hartree energ DENC = -7547.86432570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95465731 PAW double counting = 9174.25556235 -9186.43268345 entropy T*S EENTRO = 0.01159629 eigenvalues EBANDS = -1202.29554450 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.44985160 eV energy without entropy = -62.46144788 energy(sigma->0) = -62.45371702 -------------------------------------------------------------------------------------------------------- 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 -96.4936 2 -95.5356 3 -77.1998 4 -86.2180 5 -86.1854 6 -86.2499 7 -85.7089 8 -85.2210 9 -86.5934 10 -85.1816 11 -86.9127 12 -85.3221 E-fermi : -6.4665 XC(G=0): -2.1538 alpha+bet : -1.1474 k-point 1 : 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20.07864 20.07864 Ewald -316.87498 3412.46642 -1164.40789 210.57062 -52.03357 -323.64379 Hartree 1584.38694 5092.12064 871.35522 126.50830 -55.70353 -240.99071 E(xc) -408.61153 -408.52907 -408.90522 0.29536 0.09875 -0.17338 Local -2346.97626 -9598.11844 -801.34312 -317.26373 123.91116 553.92062 n-local -303.70439 -307.98255 -306.54246 1.62855 3.21287 -2.54972 augment 150.01469 152.28290 151.51759 -2.32636 -2.10968 1.54651 Kinetic 1609.62375 1629.18283 1628.12608 -17.22977 -19.96092 12.81428 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.0631425 -8.4986268 -10.1211673 2.1829728 -2.5849065 0.9238112 in kB -19.3272935 -13.6163072 -16.2159048 3.4975095 -4.1414785 1.4801094 external PRESSURE = -16.3865019 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 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----------------------------------------------------------------------------------------------- -.112E+02 -.357E+01 0.689E+01 -.171E-12 0.284E-13 0.163E-12 0.112E+02 0.356E+01 -.687E+01 0.374E-03 0.220E-03 0.476E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.18120 7.68792 5.26549 0.113025 -0.352253 -0.346960 3.34799 3.24029 5.43086 0.552539 -0.508584 -1.466749 4.23223 6.10514 5.11884 0.677524 0.641697 0.274932 3.18478 8.58692 3.95782 -0.030941 -0.286082 0.140618 3.84889 8.50998 6.45163 0.017778 -0.529091 -0.348502 1.71418 7.29104 5.71295 0.245067 -0.100097 -0.226303 2.32815 4.22256 6.10675 0.219710 1.383540 0.408482 3.10504 1.97940 6.28185 -0.393142 -2.050076 1.164030 5.45438 6.75868 4.73473 -0.108680 0.020588 0.236919 2.76012 3.02558 3.97533 0.000926 -0.288449 -0.304451 4.14026 5.09855 4.07575 -0.959202 1.572443 0.053362 4.94681 3.22144 5.36071 -0.334603 0.496364 0.414622 ----------------------------------------------------------------------------------- total drift: 0.020547 -0.000853 0.019808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.4498515957 eV energy without entropy= -62.4614478822 energy(sigma->0) = -62.45371702 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.903 0.461 1.990 2 0.617 0.974 0.581 2.172 3 1.054 1.819 0.035 2.907 4 1.477 3.739 0.006 5.223 5 1.477 3.738 0.006 5.221 6 1.477 3.741 0.006 5.224 7 1.475 3.759 0.006 5.240 8 1.472 3.781 0.007 5.260 9 1.495 3.639 0.010 5.144 10 1.473 3.758 0.006 5.238 11 1.498 3.634 0.010 5.142 12 1.475 3.746 0.006 5.228 -------------------------------------------------- tot 15.62 37.23 1.14 53.99 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 181.057 User time (sec): 180.150 System time (sec): 0.908 Elapsed time (sec): 181.227 Maximum memory used (kb): 912716. Average memory used (kb): N/A Minor page faults: 172216 Major page faults: 0 Voluntary context switches: 2507