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 23:21:31 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 0.300 0.754 0.544- 6 1.59 5 1.59 4 1.59 3 1.77 2 0.288 0.426 0.542- 7 1.60 8 1.61 10 1.61 3 1.73 3 0.351 0.586 0.528- 9 1.46 2 1.73 1 1.77 4 0.313 0.837 0.408- 1 1.59 5 0.384 0.834 0.653- 1 1.59 6 0.148 0.748 0.588- 1 1.59 7 0.144 0.446 0.609- 2 1.60 8 0.363 0.319 0.636- 2 1.61 9 0.489 0.597 0.479- 3 1.46 10 0.269 0.350 0.401- 2 1.61 11 0.530 0.339 0.387- 12 1.43 12 0.644 0.336 0.471- 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) 0.300338270 0.754472570 0.544093370 0.288261710 0.425901240 0.541784920 0.351291360 0.586108500 0.528143300 0.313024550 0.837026110 0.408409740 0.384207650 0.834131630 0.653409260 0.148128160 0.748482630 0.588496920 0.143964120 0.445565750 0.609208560 0.363434070 0.319017750 0.635696830 0.488731400 0.597138370 0.478853440 0.268773910 0.349883670 0.401201580 0.529849860 0.338538730 0.386610050 0.644398660 0.336484850 0.471362770 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) 0.30033827 0.75447257 0.54409337 0.28826171 0.42590124 0.54178492 0.35129136 0.58610850 0.52814330 0.31302455 0.83702611 0.40840974 0.38420765 0.83413163 0.65340926 0.14812816 0.74848263 0.58849692 0.14396412 0.44556575 0.60920856 0.36343407 0.31901775 0.63569683 0.48873140 0.59713837 0.47885344 0.26877391 0.34988367 0.40120158 0.52984986 0.33853873 0.38661005 0.64439866 0.33648485 0.47136277 position of ions in cartesian coordinates (Angst): 3.00338270 7.54472570 5.44093370 2.88261710 4.25901240 5.41784920 3.51291360 5.86108500 5.28143300 3.13024550 8.37026110 4.08409740 3.84207650 8.34131630 6.53409260 1.48128160 7.48482630 5.88496920 1.43964120 4.45565750 6.09208560 3.63434070 3.19017750 6.35696830 4.88731400 5.97138370 4.78853440 2.68773910 3.49883670 4.01201580 5.29849860 3.38538730 3.86610050 6.44398660 3.36484850 4.71362770 -------------------------------------------------------------------------------------------------------- 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 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2296 Maximum index for augmentation-charges 4057 (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 : 896 total energy-change (2. order) : 0.7992531E+03 (-0.2574266E+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 = 1503.14439014 -Hartree energ DENC = -7012.29145592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05373198 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00239082 eigenvalues EBANDS = -439.46983942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 799.25308625 eV energy without entropy = 799.25069543 energy(sigma->0) = 799.25228931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6925382E+03 (-0.6754772E+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 = 1503.14439014 -Hartree energ DENC = -7012.29145592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05373198 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00378558 eigenvalues EBANDS = -1132.00942418 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.71489625 eV energy without entropy = 106.71111067 energy(sigma->0) = 106.71363439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1665921E+03 (-0.1661038E+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 = 1503.14439014 -Hartree energ DENC = -7012.29145592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05373198 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163482 eigenvalues EBANDS = -1298.60940273 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.87723306 eV energy without entropy = -59.88886788 energy(sigma->0) = -59.88111133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) :-0.4974831E+01 (-0.4951771E+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 = 1503.14439014 -Hartree energ DENC = -7012.29145592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05373198 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01728946 eigenvalues EBANDS = -1303.58988799 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.85206368 eV energy without entropy = -64.86935314 energy(sigma->0) = -64.85782683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.6080681E-01 (-0.6062327E-01) number of electron 76.0000103 magnetization augmentation part 11.8765506 magnetization Broyden mixing: rms(total) = 0.20077E+01 rms(broyden)= 0.19981E+01 rms(prec ) = 0.22998E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7012.29145592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.05373198 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01729663 eigenvalues EBANDS = -1303.65070197 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.91287049 eV energy without entropy = -64.93016712 energy(sigma->0) = -64.91863603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5084997E+01 (-0.1769648E+01) number of electron 76.0000101 magnetization augmentation part 11.1765281 magnetization Broyden mixing: rms(total) = 0.10548E+01 rms(broyden)= 0.10540E+01 rms(prec ) = 0.11175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 1.3278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7099.00100345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93249808 PAW double counting = 6443.44825976 -6457.52913690 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1215.56698127 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.82787331 eV energy without entropy = -59.83946986 energy(sigma->0) = -59.83173883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.2636105E+00 (-0.1105872E+00) number of electron 76.0000100 magnetization augmentation part 11.1337437 magnetization Broyden mixing: rms(total) = 0.41754E+00 rms(broyden)= 0.41748E+00 rms(prec ) = 0.45231E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 1.0811 1.7634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7111.70534517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.89707198 PAW double counting = 7792.74158791 -7805.72483540 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1204.66123241 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56426280 eV energy without entropy = -59.57585916 energy(sigma->0) = -59.56812825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1108505E-01 (-0.1572212E-01) number of electron 76.0000100 magnetization augmentation part 11.1360076 magnetization Broyden mixing: rms(total) = 0.12324E+00 rms(broyden)= 0.12321E+00 rms(prec ) = 0.13929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 2.3250 1.1224 1.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7117.82191282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.34891918 PAW double counting = 8556.78348703 -8569.08759741 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1199.66456401 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.55317775 eV energy without entropy = -59.56477410 energy(sigma->0) = -59.55704320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8415079E-02 (-0.2109354E-02) number of electron 76.0000100 magnetization augmentation part 11.1347526 magnetization Broyden mixing: rms(total) = 0.35548E-01 rms(broyden)= 0.35479E-01 rms(prec ) = 0.41769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 2.3914 1.4579 1.0145 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7121.67400336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60512733 PAW double counting = 8806.80478995 -8818.85822122 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.32777583 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56159282 eV energy without entropy = -59.57318919 energy(sigma->0) = -59.56545828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1939530E-02 (-0.4891071E-03) number of electron 76.0000100 magnetization augmentation part 11.1329484 magnetization Broyden mixing: rms(total) = 0.19689E-01 rms(broyden)= 0.19686E-01 rms(prec ) = 0.24033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4473 2.4161 1.8092 1.0077 1.0077 0.9960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7122.57704963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64568377 PAW double counting = 8792.01433593 -8804.04865149 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.48634122 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56353235 eV energy without entropy = -59.57512872 energy(sigma->0) = -59.56739781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1699587E-02 (-0.1409921E-03) number of electron 76.0000100 magnetization augmentation part 11.1334561 magnetization Broyden mixing: rms(total) = 0.71136E-02 rms(broyden)= 0.71040E-02 rms(prec ) = 0.11032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.3359 2.3125 1.1362 1.0081 1.0135 1.0135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7123.06055208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65681253 PAW double counting = 8766.15961141 -8778.18521688 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.02437722 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56523194 eV energy without entropy = -59.57682831 energy(sigma->0) = -59.56909740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1329015E-02 (-0.2359877E-04) number of electron 76.0000100 magnetization augmentation part 11.1332188 magnetization Broyden mixing: rms(total) = 0.26984E-02 rms(broyden)= 0.26946E-02 rms(prec ) = 0.60805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 2.8250 2.4188 1.5213 1.0880 1.0040 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7123.46684402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66782540 PAW double counting = 8752.55962264 -8764.58622308 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1194.62943219 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56656096 eV energy without entropy = -59.57815733 energy(sigma->0) = -59.57042641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1221719E-02 (-0.1405183E-04) number of electron 76.0000100 magnetization augmentation part 11.1329740 magnetization Broyden mixing: rms(total) = 0.20338E-02 rms(broyden)= 0.20334E-02 rms(prec ) = 0.38699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 2.7439 2.2962 1.9113 1.1354 1.0229 1.0229 0.9824 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7123.80999398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67472222 PAW double counting = 8746.49240344 -8758.51880418 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1194.29460048 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56778268 eV energy without entropy = -59.57937905 energy(sigma->0) = -59.57164813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.6751898E-03 (-0.5500360E-05) number of electron 76.0000100 magnetization augmentation part 11.1328950 magnetization Broyden mixing: rms(total) = 0.94985E-03 rms(broyden)= 0.94889E-03 rms(prec ) = 0.24404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 2.9644 2.3882 2.3882 1.3517 0.9696 0.9696 1.0672 1.0672 0.8709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7123.95867755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67545119 PAW double counting = 8750.83263059 -8762.85791344 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1194.14843895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56845787 eV energy without entropy = -59.58005424 energy(sigma->0) = -59.57232332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.4889314E-03 (-0.5117209E-05) number of electron 76.0000100 magnetization augmentation part 11.1329333 magnetization Broyden mixing: rms(total) = 0.61320E-03 rms(broyden)= 0.61157E-03 rms(prec ) = 0.12956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6501 3.9659 2.6093 2.2288 1.7346 0.9643 0.9643 1.0971 1.0971 1.0068 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7124.12984890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67596002 PAW double counting = 8751.71353333 -8763.73802977 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1193.97905177 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56894680 eV energy without entropy = -59.58054317 energy(sigma->0) = -59.57281225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1452013E-03 (-0.1030627E-05) number of electron 76.0000100 magnetization augmentation part 11.1329496 magnetization Broyden mixing: rms(total) = 0.36399E-03 rms(broyden)= 0.36358E-03 rms(prec ) = 0.80859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 4.7065 2.7748 2.3528 1.9177 0.9653 0.9653 1.1895 1.1895 1.0602 0.9086 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7124.20114112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67594742 PAW double counting = 8751.30395891 -8763.32858103 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1193.90776648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56909200 eV energy without entropy = -59.58068837 energy(sigma->0) = -59.57295746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1041383E-03 (-0.7002284E-06) number of electron 76.0000100 magnetization augmentation part 11.1329161 magnetization Broyden mixing: rms(total) = 0.25386E-03 rms(broyden)= 0.25368E-03 rms(prec ) = 0.49014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7865 5.6478 2.8181 2.4219 2.0070 1.5910 0.9625 0.9625 1.2334 1.0193 1.0193 0.9692 0.7853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7124.23536109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67607034 PAW double counting = 8751.78173141 -8763.80660794 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.87351916 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56919614 eV energy without entropy = -59.58079251 energy(sigma->0) = -59.57306159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.6582201E-04 (-0.4016149E-06) number of electron 76.0000100 magnetization augmentation part 11.1329054 magnetization Broyden mixing: rms(total) = 0.10618E-03 rms(broyden)= 0.10606E-03 rms(prec ) = 0.24271E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9142 6.7561 3.2551 2.6570 2.4069 1.7347 0.9622 0.9622 1.1491 1.1491 1.0920 0.9834 0.9834 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7124.25291514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67620996 PAW double counting = 8751.41747109 -8763.44248716 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.85603101 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56926196 eV energy without entropy = -59.58085833 energy(sigma->0) = -59.57312742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.3307923E-04 (-0.2158076E-06) number of electron 76.0000100 magnetization augmentation part 11.1329122 magnetization Broyden mixing: rms(total) = 0.97606E-04 rms(broyden)= 0.97569E-04 rms(prec ) = 0.14441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9258 7.0186 3.4832 2.5691 2.1135 2.1135 1.3858 1.3858 0.9644 0.9644 1.1149 1.1149 1.0085 0.9190 0.8057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7124.25803927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67609363 PAW double counting = 8751.10925644 -8763.13424889 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.85084726 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56929504 eV energy without entropy = -59.58089141 energy(sigma->0) = -59.57316050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1382744E-04 (-0.8137282E-07) number of electron 76.0000100 magnetization augmentation part 11.1329103 magnetization Broyden mixing: rms(total) = 0.52588E-04 rms(broyden)= 0.52505E-04 rms(prec ) = 0.77892E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0061 7.6921 4.0810 2.7658 2.4141 2.4141 1.6529 0.9622 0.9622 1.1354 1.1354 1.0913 1.0913 0.9387 0.9387 0.8161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7124.25898718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67603617 PAW double counting = 8751.36926625 -8763.39413305 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.84998135 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56930887 eV energy without entropy = -59.58090524 energy(sigma->0) = -59.57317432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.4327170E-05 (-0.3817402E-07) number of electron 76.0000100 magnetization augmentation part 11.1329103 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1503.14439014 -Hartree energ DENC = -7124.25970909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67603019 PAW double counting = 8751.29069055 -8763.31553892 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1193.84927623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56931319 eV energy without entropy = -59.58090957 energy(sigma->0) = -59.57317865 -------------------------------------------------------------------------------------------------------- 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 -95.9246 2 -95.8769 3 -75.3896 4 -85.7605 5 -85.7405 6 -85.8233 7 -85.6096 8 -85.5471 9 -86.2803 10 -85.5768 11 -87.3623 12 -87.2424 E-fermi : -6.6547 XC(G=0): -2.2254 alpha+bet : -1.1474 k-point 1 : 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935.79914 1895.75688 -1328.41654 -259.77249 158.70465 -348.31933 Hartree 2636.24941 3769.97656 718.03430 -229.69214 143.02372 -323.47175 E(xc) -406.94596 -407.78645 -407.67812 -0.02758 0.00982 -0.06331 Local -4614.45939 -6794.78434 -490.18815 491.16227 -303.19240 686.63458 n-local -301.00010 -308.61983 -310.43807 1.24374 -0.55602 2.45931 augment 143.40702 157.42564 151.13370 -0.32019 0.32726 -4.19146 Kinetic 1575.42926 1652.14883 1634.23187 -2.89593 2.15206 -12.60141 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4419909 -15.8040735 -13.2423774 -0.3022995 0.4690896 0.4466126 in kB -18.3320984 -25.3209283 -21.2166369 -0.4843375 0.7515648 0.7155526 external PRESSURE = -21.6232212 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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----------------------------------------------------------------------------------------------- -.203E+02 0.769E+00 0.533E+01 -.568E-13 -.171E-12 -.199E-12 0.203E+02 -.716E+00 -.532E+01 0.304E-03 0.494E-03 0.861E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.00338 7.54473 5.44093 -0.077213 -0.323099 0.045828 2.88262 4.25901 5.41785 -0.730344 -1.188399 0.195870 3.51291 5.86109 5.28143 0.320118 0.949163 -0.026897 3.13025 8.37026 4.08410 0.057328 -0.397587 0.244091 3.84208 8.34132 6.53409 -0.053411 -0.324107 -0.211491 1.48128 7.48483 5.88497 0.087573 -0.007342 -0.032715 1.43964 4.45566 6.09209 0.473006 0.205048 -0.353913 3.63434 3.19018 6.35697 0.050917 0.854335 -0.450323 4.88731 5.97138 4.78853 -0.400944 -0.234103 0.153601 2.68774 3.49884 4.01202 0.099701 0.559951 0.477158 5.29850 3.38539 3.86610 0.110460 -0.091795 -0.009575 6.44399 3.36485 4.71363 0.062808 -0.002064 -0.031636 ----------------------------------------------------------------------------------- total drift: 0.016441 0.052766 0.011190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5693131923 eV energy without entropy= -59.5809095676 energy(sigma->0) = -59.57317865 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.619 0.931 0.489 2.039 2 0.618 0.921 0.470 2.009 3 0.978 2.071 0.018 3.068 4 1.475 3.743 0.006 5.224 5 1.475 3.744 0.006 5.225 6 1.475 3.747 0.006 5.228 7 1.475 3.741 0.006 5.222 8 1.476 3.738 0.006 5.219 9 1.493 3.632 0.009 5.134 10 1.476 3.739 0.006 5.220 11 1.510 3.540 0.010 5.060 12 1.510 3.536 0.010 5.057 -------------------------------------------------- tot 15.58 37.08 1.04 53.70 total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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): 174.060 User time (sec): 172.656 System time (sec): 1.404 Elapsed time (sec): 174.257 Maximum memory used (kb): 910724. Average memory used (kb): N/A Minor page faults: 170163 Major page faults: 0 Voluntary context switches: 3058