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 02:17:26 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 0.761 0.530- 6 1.58 5 1.58 4 1.58 3 1.83 2 0.340 0.322 0.537- 8 1.58 10 1.58 7 1.59 12 1.59 3 0.423 0.613 0.523- 9 1.42 11 1.46 1 1.83 4 0.316 0.841 0.393- 1 1.58 5 0.382 0.843 0.648- 1 1.58 6 0.167 0.724 0.566- 1 1.58 7 0.257 0.443 0.598- 2 1.59 8 0.317 0.206 0.641- 2 1.58 9 0.549 0.669 0.488- 3 1.42 10 0.274 0.280 0.399- 2 1.58 11 0.386 0.539 0.403- 3 1.46 12 0.497 0.333 0.521- 2 1.59 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) 0.315852710 0.761201450 0.529896750 0.339701170 0.321795910 0.536899130 0.423116060 0.613310020 0.523011960 0.315909630 0.840571580 0.393100100 0.382063980 0.842514150 0.647942880 0.166804670 0.723815080 0.565639850 0.257389370 0.442770280 0.598037640 0.317243430 0.205588560 0.641179380 0.548871600 0.668617820 0.487586180 0.273789940 0.280093040 0.399392400 0.386286240 0.539166580 0.403185060 0.497374950 0.333307310 0.521399420 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) 0.31585271 0.76120145 0.52989675 0.33970117 0.32179591 0.53689913 0.42311606 0.61331002 0.52301196 0.31590963 0.84057158 0.39310010 0.38206398 0.84251415 0.64794288 0.16680467 0.72381508 0.56563985 0.25738937 0.44277028 0.59803764 0.31724343 0.20558856 0.64117938 0.54887160 0.66861782 0.48758618 0.27378994 0.28009304 0.39939240 0.38628624 0.53916658 0.40318506 0.49737495 0.33330731 0.52139942 position of ions in cartesian coordinates (Angst): 3.15852710 7.61201450 5.29896750 3.39701170 3.21795910 5.36899130 4.23116060 6.13310020 5.23011960 3.15909630 8.40571580 3.93100100 3.82063980 8.42514150 6.47942880 1.66804670 7.23815080 5.65639850 2.57389370 4.42770280 5.98037640 3.17243430 2.05588560 6.41179380 5.48871600 6.68617820 4.87586180 2.73789940 2.80093040 3.99392400 3.86286240 5.39166580 4.03185060 4.97374950 3.33307310 5.21399420 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2268 Maximum index for augmentation-charges 4053 (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) : 0.7943004E+03 (-0.2603120E+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 = 2017.66628422 -Hartree energ DENC = -7509.49840087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.83393736 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00995017 eigenvalues EBANDS = -462.52524258 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.30039695 eV energy without entropy = 794.29044678 energy(sigma->0) = 794.29708023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6933401E+03 (-0.6757060E+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 = 2017.66628422 -Hartree energ DENC = -7509.49840087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.83393736 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01181890 eigenvalues EBANDS = -1155.86723331 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.96027496 eV energy without entropy = 100.94845606 energy(sigma->0) = 100.95633533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 802 total energy-change (2. order) :-0.1640509E+03 (-0.1637420E+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 = 2017.66628422 -Hartree energ DENC = -7509.49840087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.83393736 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00499116 eigenvalues EBANDS = -1319.91133944 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.09065891 eV energy without entropy = -63.09565007 energy(sigma->0) = -63.09232263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4809515E+01 (-0.4799131E+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 = 2017.66628422 -Hartree energ DENC = -7509.49840087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.83393736 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159779 eigenvalues EBANDS = -1324.72746131 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.90017415 eV energy without entropy = -67.91177194 energy(sigma->0) = -67.90404008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5438605E-01 (-0.5417666E-01) number of electron 75.9999975 magnetization augmentation part 12.0655665 magnetization Broyden mixing: rms(total) = 0.19851E+01 rms(broyden)= 0.19806E+01 rms(prec ) = 0.22726E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7509.49840087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.83393736 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1324.78184596 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.95456020 eV energy without entropy = -67.96615659 energy(sigma->0) = -67.95842567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) : 0.4634463E+01 (-0.1879515E+01) number of electron 75.9999977 magnetization augmentation part 11.2381178 magnetization Broyden mixing: rms(total) = 0.10897E+01 rms(broyden)= 0.10890E+01 rms(prec ) = 0.11403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7608.17167373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.42636035 PAW double counting = 6578.45907334 -6593.20518643 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1225.23905463 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.32009673 eV energy without entropy = -63.33169309 energy(sigma->0) = -63.32396218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.1507534E+00 (-0.9801718E-01) number of electron 75.9999978 magnetization augmentation part 11.2065572 magnetization Broyden mixing: rms(total) = 0.39812E+00 rms(broyden)= 0.39809E+00 rms(prec ) = 0.43136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 1.0663 1.6079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7620.17367923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.30168013 PAW double counting = 8085.31013112 -8098.70521988 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1215.31263983 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16934330 eV energy without entropy = -63.18093968 energy(sigma->0) = -63.17320876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.4946135E-02 (-0.9245046E-02) number of electron 75.9999979 magnetization augmentation part 11.2103988 magnetization Broyden mixing: rms(total) = 0.13819E+00 rms(broyden)= 0.13818E+00 rms(prec ) = 0.15453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 2.3807 1.0877 1.0877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7626.32218682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73127719 PAW double counting = 8872.57586489 -8885.18873367 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1210.37100314 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16439717 eV energy without entropy = -63.17599354 energy(sigma->0) = -63.16826263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.9120887E-02 (-0.1988374E-02) number of electron 75.9999978 magnetization augmentation part 11.2051868 magnetization Broyden mixing: rms(total) = 0.32751E-01 rms(broyden)= 0.32737E-01 rms(prec ) = 0.39889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 2.4122 1.5908 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7631.60887577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.07822531 PAW double counting = 9291.92577818 -9304.15123997 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1205.82779019 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17351805 eV energy without entropy = -63.18511443 energy(sigma->0) = -63.17738351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1397775E-02 (-0.5393513E-03) number of electron 75.9999979 magnetization augmentation part 11.2036483 magnetization Broyden mixing: rms(total) = 0.16915E-01 rms(broyden)= 0.16901E-01 rms(prec ) = 0.21999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 2.4755 1.8250 0.9549 0.9549 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7632.75747235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11978182 PAW double counting = 9257.01417902 -9269.21923878 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1204.74254991 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17491583 eV energy without entropy = -63.18651221 energy(sigma->0) = -63.17878129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.8233123E-03 (-0.7431223E-04) number of electron 75.9999979 magnetization augmentation part 11.2043464 magnetization Broyden mixing: rms(total) = 0.75104E-02 rms(broyden)= 0.75070E-02 rms(prec ) = 0.12557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 2.5177 2.0555 1.1052 1.1052 0.9039 0.9779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7633.10301504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.12716554 PAW double counting = 9239.73636547 -9251.93214646 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1204.41449304 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17573914 eV energy without entropy = -63.18733552 energy(sigma->0) = -63.17960460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.1087615E-02 (-0.3229918E-04) number of electron 75.9999979 magnetization augmentation part 11.2047497 magnetization Broyden mixing: rms(total) = 0.30095E-02 rms(broyden)= 0.30064E-02 rms(prec ) = 0.74398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 2.7227 2.4021 1.4840 1.0012 1.0012 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7633.49019808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13227355 PAW double counting = 9219.83962833 -9232.03632186 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1204.03259309 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17682676 eV energy without entropy = -63.18842314 energy(sigma->0) = -63.18069222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.9458319E-03 (-0.1673897E-04) number of electron 75.9999979 magnetization augmentation part 11.2046080 magnetization Broyden mixing: rms(total) = 0.34809E-02 rms(broyden)= 0.34801E-02 rms(prec ) = 0.54196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 2.9104 2.4368 1.9240 1.1357 1.1357 1.0169 0.9189 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7633.86015057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13810852 PAW double counting = 9211.17433447 -9223.37365957 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.66678981 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17777259 eV energy without entropy = -63.18936897 energy(sigma->0) = -63.18163805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8227998E-03 (-0.2042571E-04) number of electron 75.9999979 magnetization augmentation part 11.2038306 magnetization Broyden mixing: rms(total) = 0.16114E-02 rms(broyden)= 0.16098E-02 rms(prec ) = 0.29100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6106 3.4563 2.4722 2.2895 1.3732 1.0406 1.0406 0.8838 0.9696 0.9696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.14697322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14297195 PAW double counting = 9218.01329542 -9230.21399429 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.38427965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17859539 eV energy without entropy = -63.19019177 energy(sigma->0) = -63.18246085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) :-0.3556352E-03 (-0.4253034E-05) number of electron 75.9999979 magnetization augmentation part 11.2043068 magnetization Broyden mixing: rms(total) = 0.73872E-03 rms(broyden)= 0.73758E-03 rms(prec ) = 0.15769E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6804 4.2059 2.6409 2.1876 1.4245 1.4245 1.0391 1.0391 0.9353 0.9534 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.22071386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14006993 PAW double counting = 9220.79642052 -9232.99378327 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.31132873 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17895102 eV energy without entropy = -63.19054740 energy(sigma->0) = -63.18281648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.2238163E-03 (-0.1605904E-05) number of electron 75.9999979 magnetization augmentation part 11.2042837 magnetization Broyden mixing: rms(total) = 0.50273E-03 rms(broyden)= 0.50215E-03 rms(prec ) = 0.99272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7646 5.1362 2.6448 2.2753 1.9069 1.2448 1.2448 1.0715 1.0715 0.9511 0.9511 0.9126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.29091387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14008037 PAW double counting = 9220.99750527 -9233.19571062 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.24052037 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17917484 eV energy without entropy = -63.19077122 energy(sigma->0) = -63.18304030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.1477546E-03 (-0.9050529E-06) number of electron 75.9999979 magnetization augmentation part 11.2042964 magnetization Broyden mixing: rms(total) = 0.29325E-03 rms(broyden)= 0.29309E-03 rms(prec ) = 0.56474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9054 6.2790 3.0660 2.4688 2.1546 1.6825 1.1209 1.1209 1.0891 1.0891 0.9409 0.9409 0.9119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.31632493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14005019 PAW double counting = 9221.40642204 -9233.60443856 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.21541573 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17932259 eV energy without entropy = -63.19091897 energy(sigma->0) = -63.18318805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.1008691E-03 (-0.7480298E-06) number of electron 75.9999979 magnetization augmentation part 11.2042425 magnetization Broyden mixing: rms(total) = 0.20131E-03 rms(broyden)= 0.20121E-03 rms(prec ) = 0.30990E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9169 6.7418 3.1549 2.5626 2.3545 1.6911 1.2705 1.2705 0.9607 0.9607 1.0362 0.9267 0.9945 0.9945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.33838325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14047965 PAW double counting = 9221.09005757 -9233.28863144 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.19333039 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17942346 eV energy without entropy = -63.19101984 energy(sigma->0) = -63.18328892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2899422E-04 (-0.2141209E-06) number of electron 75.9999979 magnetization augmentation part 11.2042729 magnetization Broyden mixing: rms(total) = 0.11970E-03 rms(broyden)= 0.11959E-03 rms(prec ) = 0.17803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9655 7.2946 3.6122 2.6470 2.3099 1.8476 1.6594 1.1572 1.1572 1.0612 1.0612 0.9428 0.9428 0.9390 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.33414335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14015517 PAW double counting = 9220.70571571 -9232.90410932 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.19745506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17945246 eV energy without entropy = -63.19104884 energy(sigma->0) = -63.18331792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1701628E-04 (-0.1099102E-06) number of electron 75.9999979 magnetization augmentation part 11.2042812 magnetization Broyden mixing: rms(total) = 0.10798E-03 rms(broyden)= 0.10795E-03 rms(prec ) = 0.13978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9272 7.3370 3.8256 2.6597 2.3040 2.0335 1.2957 1.1993 1.1993 0.9179 0.9879 0.9879 0.9698 0.9698 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.33360094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14005486 PAW double counting = 9220.75119180 -9232.94946845 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.19803112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17946947 eV energy without entropy = -63.19106585 energy(sigma->0) = -63.18333493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5474856E-05 (-0.3439408E-07) number of electron 75.9999979 magnetization augmentation part 11.2042812 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2017.66628422 -Hartree energ DENC = -7634.33564474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.14018964 PAW double counting = 9220.76260171 -9232.96095419 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1203.19605176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.17947495 eV energy without entropy = -63.19107133 energy(sigma->0) = -63.18334041 -------------------------------------------------------------------------------------------------------- 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 -96.1696 2 -95.7282 3 -76.9743 4 -86.1062 5 -86.1327 6 -86.1578 7 -85.6952 8 -85.3649 9 -86.5093 10 -85.5548 11 -86.5497 12 -85.5733 E-fermi : -6.4011 XC(G=0): -2.1505 alpha+bet : -1.1474 k-point 1 : 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Ewald -286.52711 3348.71500 -1044.52643 190.43411 2.78671 -174.19436 Hartree 1604.87167 5066.62445 962.83928 95.77069 -27.67212 -147.84133 E(xc) -408.77675 -408.95293 -408.97724 0.38039 0.08404 -0.05523 Local -2394.26111 -9521.67073 -1004.58738 -263.02324 41.99201 320.66270 n-local -302.80765 -309.54604 -305.03952 1.69667 3.92336 -0.67068 augment 149.62322 153.76402 150.49091 -2.81511 -2.13514 0.20065 Kinetic 1606.96417 1642.49930 1619.57511 -20.81367 -20.00048 1.60912 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8349388 -8.4882875 -10.1466382 1.6298381 -1.0216166 -0.2891420 in kB -17.3594934 -13.5997419 -16.2567137 2.6112896 -1.6368110 -0.4632568 external PRESSURE = -15.7386497 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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----------------------------------------------------------------------------------------------- -.424E+01 0.360E+01 0.359E+00 -.227E-12 0.114E-12 0.711E-13 0.424E+01 -.360E+01 -.363E+00 0.660E-03 0.225E-03 -.113E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15853 7.61201 5.29897 0.023509 0.099730 -0.163302 3.39701 3.21796 5.36899 -0.011972 -0.414286 0.021371 4.23116 6.13310 5.23012 0.172281 0.063118 -0.142539 3.15910 8.40572 3.93100 0.103705 0.040317 0.052767 3.82064 8.42514 6.47943 -0.055233 0.092282 -0.016560 1.66805 7.23815 5.65640 0.091106 -0.167478 0.027012 2.57389 4.42770 5.98038 -0.074869 -0.050275 0.203533 3.17243 2.05589 6.41179 -0.050717 -0.469686 0.240677 5.48872 6.68618 4.87586 0.091905 0.143031 -0.052992 2.73790 2.80093 3.99392 0.031921 0.008316 -0.146598 3.86286 5.39167 4.03185 -0.064513 0.485182 -0.122822 4.97375 3.33307 5.21399 -0.257123 0.169750 0.099453 ----------------------------------------------------------------------------------- total drift: 0.006703 -0.005443 -0.004452 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.1794749489 eV energy without entropy= -63.1910713280 energy(sigma->0) = -63.18334041 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.942 0.489 2.067 2 0.612 0.954 0.557 2.123 3 1.063 1.835 0.038 2.936 4 1.476 3.745 0.006 5.227 5 1.476 3.746 0.006 5.228 6 1.476 3.746 0.006 5.228 7 1.475 3.757 0.006 5.238 8 1.473 3.759 0.006 5.238 9 1.494 3.644 0.011 5.150 10 1.474 3.753 0.006 5.233 11 1.494 3.645 0.009 5.148 12 1.475 3.748 0.006 5.229 -------------------------------------------------- tot 15.63 37.27 1.15 54.05 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 179.103 User time (sec): 178.247 System time (sec): 0.856 Elapsed time (sec): 179.375 Maximum memory used (kb): 908900. Average memory used (kb): N/A Minor page faults: 165343 Major page faults: 0 Voluntary context switches: 4513