vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:41:04 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 0.316 0.765 0.532- 4 1.58 5 1.58 6 1.58 3 1.83 2 0.338 0.311 0.537- 8 1.58 10 1.58 12 1.58 7 1.58 3 0.426 0.619 0.524- 9 1.42 11 1.45 1 1.83 4 0.320 0.841 0.394- 1 1.58 5 0.373 0.853 0.649- 1 1.58 6 0.168 0.719 0.567- 1 1.58 7 0.255 0.433 0.595- 2 1.58 8 0.328 0.201 0.648- 2 1.58 9 0.552 0.677 0.489- 3 1.42 10 0.269 0.270 0.401- 2 1.58 11 0.388 0.552 0.401- 3 1.45 12 0.492 0.331 0.510- 2 1.58 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) 0.315514740 0.764753530 0.531765990 0.337717440 0.311099260 0.536538070 0.426323800 0.619339110 0.523896330 0.319849240 0.841274070 0.393657100 0.373132120 0.853322520 0.649365990 0.168100370 0.719471970 0.567469510 0.255158910 0.433213460 0.594746230 0.328439120 0.200505620 0.648427290 0.551653570 0.677124740 0.489105120 0.268627280 0.269950830 0.400710130 0.387538940 0.551890920 0.401222960 0.492348210 0.330805740 0.510366060 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) 0.31551474 0.76475353 0.53176599 0.33771744 0.31109926 0.53653807 0.42632380 0.61933911 0.52389633 0.31984924 0.84127407 0.39365710 0.37313212 0.85332252 0.64936599 0.16810037 0.71947197 0.56746951 0.25515891 0.43321346 0.59474623 0.32843912 0.20050562 0.64842729 0.55165357 0.67712474 0.48910512 0.26862728 0.26995083 0.40071013 0.38753894 0.55189092 0.40122296 0.49234821 0.33080574 0.51036606 position of ions in cartesian coordinates (Angst): 3.15514740 7.64753530 5.31765990 3.37717440 3.11099260 5.36538070 4.26323800 6.19339110 5.23896330 3.19849240 8.41274070 3.93657100 3.73132120 8.53322520 6.49365990 1.68100370 7.19471970 5.67469510 2.55158910 4.33213460 5.94746230 3.28439120 2.00505620 6.48427290 5.51653570 6.77124740 4.89105120 2.68627280 2.69950830 4.00710130 3.87538940 5.51890920 4.01222960 4.92348210 3.30805740 5.10366060 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2275 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7923505E+03 (-0.2603993E+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 = 1943.49708013 -Hartree energ DENC = -7435.77100652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70922668 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00639975 eigenvalues EBANDS = -463.89224555 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 792.35052363 eV energy without entropy = 792.35692338 energy(sigma->0) = 792.35265688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6923320E+03 (-0.6752168E+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 = 1943.49708013 -Hartree energ DENC = -7435.77100652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70922668 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00797562 eigenvalues EBANDS = -1156.23860391 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.01854064 eV energy without entropy = 100.01056502 energy(sigma->0) = 100.01588210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1633395E+03 (-0.1630017E+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 = 1943.49708013 -Hartree energ DENC = -7435.77100652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70922668 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00470943 eigenvalues EBANDS = -1319.57481023 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.32093187 eV energy without entropy = -63.32564130 energy(sigma->0) = -63.32250168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.4672428E+01 (-0.4661241E+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 = 1943.49708013 -Hartree energ DENC = -7435.77100652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70922668 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01164493 eigenvalues EBANDS = -1324.25417406 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.99336020 eV energy without entropy = -68.00500513 energy(sigma->0) = -67.99724184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 905 total energy-change (2. order) :-0.6572772E-01 (-0.6550218E-01) number of electron 76.0000539 magnetization augmentation part 12.0646758 magnetization Broyden mixing: rms(total) = 0.19871E+01 rms(broyden)= 0.19825E+01 rms(prec ) = 0.22736E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7435.77100652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.70922668 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1324.31985325 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.05908792 eV energy without entropy = -68.07068431 energy(sigma->0) = -68.06295338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) : 0.4616587E+01 (-0.1883918E+01) number of electron 76.0000504 magnetization augmentation part 11.2343655 magnetization Broyden mixing: rms(total) = 0.10932E+01 rms(broyden)= 0.10924E+01 rms(prec ) = 0.11435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7535.14407514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31508646 PAW double counting = 6582.69633401 -6597.44662185 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1224.10440504 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.44250130 eV energy without entropy = -63.45409766 energy(sigma->0) = -63.44636675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.1504276E+00 (-0.9532916E-01) number of electron 76.0000504 magnetization augmentation part 11.2052441 magnetization Broyden mixing: rms(total) = 0.39983E+00 rms(broyden)= 0.39980E+00 rms(prec ) = 0.43296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 1.0611 1.6191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7547.24795937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18348075 PAW double counting = 8096.57455951 -8109.96531093 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1214.07802400 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.29207373 eV energy without entropy = -63.30367012 energy(sigma->0) = -63.29593919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.3880700E-02 (-0.9189969E-02) number of electron 76.0000504 magnetization augmentation part 11.2069274 magnetization Broyden mixing: rms(total) = 0.13603E+00 rms(broyden)= 0.13602E+00 rms(prec ) = 0.15211E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 2.3613 1.0670 1.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7553.83154916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62909293 PAW double counting = 8901.49791189 -8914.10611173 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1208.71871724 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28819303 eV energy without entropy = -63.29978941 energy(sigma->0) = -63.29205849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.9714239E-02 (-0.1764868E-02) number of electron 76.0000504 magnetization augmentation part 11.2028449 magnetization Broyden mixing: rms(total) = 0.32042E-01 rms(broyden)= 0.32029E-01 rms(prec ) = 0.38889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 2.4276 1.6647 1.0135 1.0135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7559.08919569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96220343 PAW double counting = 9309.83790112 -9322.05919906 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1204.19079737 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.29790727 eV energy without entropy = -63.30950365 energy(sigma->0) = -63.30177273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1953306E-02 (-0.5140947E-03) number of electron 76.0000504 magnetization augmentation part 11.2007018 magnetization Broyden mixing: rms(total) = 0.15380E-01 rms(broyden)= 0.15368E-01 rms(prec ) = 0.20145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.4716 1.8245 0.9685 0.9685 0.9505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7560.52430755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01549077 PAW double counting = 9278.97261860 -9291.16778246 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1202.83706024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.29986057 eV energy without entropy = -63.31145696 energy(sigma->0) = -63.30372604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8696372E-03 (-0.6303939E-04) number of electron 76.0000504 magnetization augmentation part 11.2015648 magnetization Broyden mixing: rms(total) = 0.73562E-02 rms(broyden)= 0.73530E-02 rms(prec ) = 0.11894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 2.5313 2.0964 1.1408 1.1408 0.8425 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7560.80333125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.01794844 PAW double counting = 9262.71538034 -9274.90278926 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1202.56911878 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30073021 eV energy without entropy = -63.31232660 energy(sigma->0) = -63.30459567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1342679E-02 (-0.3555309E-04) number of electron 76.0000504 magnetization augmentation part 11.2020642 magnetization Broyden mixing: rms(total) = 0.32848E-02 rms(broyden)= 0.32818E-02 rms(prec ) = 0.69186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 2.7357 2.4076 1.4677 0.9964 0.9964 0.9177 0.9177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7561.26757676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02346154 PAW double counting = 9240.86866155 -9253.05627499 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1202.11152454 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30207289 eV energy without entropy = -63.31366928 energy(sigma->0) = -63.30593835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.9647660E-03 (-0.1474034E-04) number of electron 76.0000504 magnetization augmentation part 11.2017237 magnetization Broyden mixing: rms(total) = 0.33682E-02 rms(broyden)= 0.33675E-02 rms(prec ) = 0.50552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 2.9113 2.3956 1.9379 1.1387 1.1387 1.0170 0.9033 0.9033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7561.66045082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03026362 PAW double counting = 9233.88389255 -9246.07431982 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.72360350 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30303765 eV energy without entropy = -63.31463404 energy(sigma->0) = -63.30690312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.7906630E-03 (-0.1592671E-04) number of electron 76.0000504 magnetization augmentation part 11.2009613 magnetization Broyden mixing: rms(total) = 0.15668E-02 rms(broyden)= 0.15655E-02 rms(prec ) = 0.27692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5895 3.3045 2.4759 2.2838 1.3316 1.0350 1.0350 0.8852 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7561.97298923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03559621 PAW double counting = 9241.20238475 -9253.39348572 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.41651463 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30382832 eV energy without entropy = -63.31542471 energy(sigma->0) = -63.30769378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 755 total energy-change (2. order) :-0.3206466E-03 (-0.3643269E-05) number of electron 76.0000504 magnetization augmentation part 11.2014106 magnetization Broyden mixing: rms(total) = 0.64911E-03 rms(broyden)= 0.64800E-03 rms(prec ) = 0.14656E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6743 4.1948 2.6399 2.2237 1.5734 1.1670 1.0727 1.0727 0.9506 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7562.05393402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03256378 PAW double counting = 9243.04308415 -9255.23141842 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.33562476 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30414896 eV energy without entropy = -63.31574535 energy(sigma->0) = -63.30801443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.2056224E-03 (-0.1598587E-05) number of electron 76.0000504 magnetization augmentation part 11.2014144 magnetization Broyden mixing: rms(total) = 0.46501E-03 rms(broyden)= 0.46451E-03 rms(prec ) = 0.92108E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7314 4.8321 2.6613 2.3298 1.8244 1.2054 1.2054 1.0852 1.0852 0.9478 0.9478 0.9208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7562.14400091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03272510 PAW double counting = 9243.30586906 -9255.49481607 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.24531207 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30435459 eV energy without entropy = -63.31595098 energy(sigma->0) = -63.30822005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1367351E-03 (-0.7981127E-06) number of electron 76.0000504 magnetization augmentation part 11.2014115 magnetization Broyden mixing: rms(total) = 0.27564E-03 rms(broyden)= 0.27550E-03 rms(prec ) = 0.53642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8566 6.0363 2.9113 2.4904 2.1532 1.5622 1.1001 1.1001 1.0841 1.0841 0.9261 0.9261 0.9048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7562.17935958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03294775 PAW double counting = 9243.52553122 -9255.71440730 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.21038372 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30449132 eV energy without entropy = -63.31608771 energy(sigma->0) = -63.30835678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.8434582E-04 (-0.5399470E-06) number of electron 76.0000504 magnetization augmentation part 11.2013867 magnetization Broyden mixing: rms(total) = 0.17136E-03 rms(broyden)= 0.17128E-03 rms(prec ) = 0.29978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8996 6.4777 3.1102 2.5761 2.3941 1.5907 1.2815 1.2815 1.0589 1.0589 0.9305 0.9305 1.0718 0.9324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7562.20266686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03318774 PAW double counting = 9243.15083393 -9255.33995846 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.18715231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30457567 eV energy without entropy = -63.31617206 energy(sigma->0) = -63.30844113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3829811E-04 (-0.2646342E-06) number of electron 76.0000504 magnetization augmentation part 11.2014085 magnetization Broyden mixing: rms(total) = 0.14334E-03 rms(broyden)= 0.14323E-03 rms(prec ) = 0.19625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9254 6.9954 3.5966 2.6345 2.2810 1.9458 1.4561 1.1163 1.1163 1.0791 1.0791 0.9306 0.9306 0.9195 0.8748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7562.20268337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03292246 PAW double counting = 9242.77098062 -9254.96003707 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.18697691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30461396 eV energy without entropy = -63.31621035 energy(sigma->0) = -63.30847943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1213005E-04 (-0.8372338E-07) number of electron 76.0000504 magnetization augmentation part 11.2014044 magnetization Broyden mixing: rms(total) = 0.10712E-03 rms(broyden)= 0.10710E-03 rms(prec ) = 0.14153E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9093 7.0680 3.7637 2.6190 2.2544 2.0053 1.2675 1.2675 1.1908 1.1908 0.9434 0.9434 1.1125 1.1125 0.9268 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7562.20526632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03296168 PAW double counting = 9242.89441260 -9255.08342119 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.18449317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30462609 eV energy without entropy = -63.31622248 energy(sigma->0) = -63.30849156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.8335786E-05 (-0.6298606E-07) number of electron 76.0000504 magnetization augmentation part 11.2014044 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1943.49708013 -Hartree energ DENC = -7562.20809917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.03310274 PAW double counting = 9242.93662291 -9255.12569409 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1201.18174713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.30463443 eV energy without entropy = -63.31623082 energy(sigma->0) = -63.30849989 -------------------------------------------------------------------------------------------------------- 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 -96.1226 2 -95.7502 3 -76.8376 4 -86.0872 5 -86.0902 6 -86.1242 7 -85.6617 8 -85.5671 9 -86.3682 10 -85.6628 11 -86.3422 12 -85.5933 E-fermi : -6.2834 XC(G=0): -2.1579 alpha+bet : -1.1474 k-point 1 : 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Ewald -356.26383 3333.81972 -1034.06353 175.72277 28.21838 -179.33769 Hartree 1545.75442 5064.29099 952.16038 83.10470 -9.01651 -151.22211 E(xc) -408.72127 -408.95017 -408.87271 0.36120 0.12565 -0.02461 Local -2266.99145 -9506.58339 -1000.99949 -234.79825 -3.21722 329.29288 n-local -303.01828 -309.71629 -304.11038 1.91112 3.40428 -0.97298 augment 149.79546 153.95388 150.01139 -2.94819 -1.90590 0.23888 Kinetic 1608.41740 1644.26735 1615.18938 -22.09611 -18.37276 2.21860 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.9489116 -8.8392598 -10.6063239 1.2572390 -0.7640644 0.1929801 in kB -17.5420980 -14.1620617 -16.9932117 2.0143199 -1.2241667 0.3091883 external PRESSURE = -16.2324571 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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----------------------------------------------------------------------------------------------- 0.184E-01 0.887E+01 -.386E+01 0.284E-12 -.853E-13 0.355E-13 -.198E-01 -.889E+01 0.384E+01 0.207E-02 0.295E-03 -.287E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15515 7.64754 5.31766 0.054824 -0.016368 -0.034105 3.37717 3.11099 5.36538 0.000595 0.036559 0.056875 4.26324 6.19339 5.23896 0.055425 -0.009047 -0.068018 3.19849 8.41274 3.93657 -0.101946 0.125727 -0.003873 3.73132 8.53323 6.49366 -0.006652 -0.028046 -0.051906 1.68100 7.19472 5.67470 0.234781 -0.031538 -0.119493 2.55159 4.33213 5.94746 0.033215 0.022630 0.137066 3.28439 2.00506 6.48427 -0.157139 -0.508280 0.087611 5.51654 6.77125 4.89105 0.014916 0.134654 0.018493 2.68627 2.69951 4.00710 -0.056177 -0.234341 -0.076536 3.87539 5.51891 4.01223 -0.067073 0.343463 -0.026666 4.92348 3.30806 5.10366 -0.004769 0.164587 0.080553 ----------------------------------------------------------------------------------- total drift: 0.000663 -0.020257 -0.020196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.3046344307 eV energy without entropy= -63.3162308207 energy(sigma->0) = -63.30849989 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.637 0.939 0.486 2.061 2 0.614 0.962 0.564 2.140 3 1.063 1.833 0.038 2.934 4 1.476 3.746 0.006 5.228 5 1.476 3.745 0.006 5.228 6 1.476 3.743 0.006 5.226 7 1.474 3.756 0.006 5.236 8 1.474 3.756 0.006 5.236 9 1.494 3.644 0.011 5.149 10 1.474 3.753 0.006 5.233 11 1.494 3.644 0.010 5.147 12 1.475 3.752 0.006 5.233 -------------------------------------------------- tot 15.63 37.27 1.15 54.05 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 178.563 User time (sec): 177.691 System time (sec): 0.872 Elapsed time (sec): 178.723 Maximum memory used (kb): 910632. Average memory used (kb): N/A Minor page faults: 159709 Major page faults: 0 Voluntary context switches: 2610