vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:02:27 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 0.315 0.760 0.526- 5 1.58 4 1.58 6 1.58 3 1.84 2 0.337 0.324 0.536- 8 1.56 10 1.57 7 1.59 12 1.59 3 0.423 0.612 0.522- 9 1.42 11 1.44 1 1.84 4 0.316 0.846 0.393- 1 1.58 5 0.389 0.835 0.643- 1 1.58 6 0.166 0.726 0.567- 1 1.58 7 0.252 0.443 0.599- 2 1.59 8 0.318 0.205 0.636- 2 1.56 9 0.547 0.669 0.484- 3 1.42 10 0.272 0.293 0.397- 2 1.57 11 0.394 0.527 0.409- 3 1.44 12 0.496 0.334 0.534- 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) 0.314741450 0.760290200 0.526214770 0.337318260 0.323920430 0.536296000 0.422548190 0.611523830 0.522047110 0.315941930 0.845812620 0.393115640 0.388723320 0.835083110 0.643448560 0.165649490 0.725604650 0.567310500 0.252385640 0.442579000 0.598688190 0.318292950 0.205267370 0.636097190 0.546929980 0.668997070 0.484274720 0.271720100 0.293342420 0.396519320 0.394303340 0.526644330 0.409014180 0.495849070 0.333686760 0.534244550 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) 0.31474145 0.76029020 0.52621477 0.33731826 0.32392043 0.53629600 0.42254819 0.61152383 0.52204711 0.31594193 0.84581262 0.39311564 0.38872332 0.83508311 0.64344856 0.16564949 0.72560465 0.56731050 0.25238564 0.44257900 0.59868819 0.31829295 0.20526737 0.63609719 0.54692998 0.66899707 0.48427472 0.27172010 0.29334242 0.39651932 0.39430334 0.52664433 0.40901418 0.49584907 0.33368676 0.53424455 position of ions in cartesian coordinates (Angst): 3.14741450 7.60290200 5.26214770 3.37318260 3.23920430 5.36296000 4.22548190 6.11523830 5.22047110 3.15941930 8.45812620 3.93115640 3.88723320 8.35083110 6.43448560 1.65649490 7.25604650 5.67310500 2.52385640 4.42579000 5.98688190 3.18292950 2.05267370 6.36097190 5.46929980 6.68997070 4.84274720 2.71720100 2.93342420 3.96519320 3.94303340 5.26644330 4.09014180 4.95849070 3.33686760 5.34244550 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2267 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.8013231E+03 (-0.2598089E+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 = 2061.06333187 -Hartree energ DENC = -7551.15866196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97300908 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01265813 eigenvalues EBANDS = -457.38107776 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.32312800 eV energy without entropy = 801.31046987 energy(sigma->0) = 801.31890863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6995669E+03 (-0.6821895E+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 = 2061.06333187 -Hartree energ DENC = -7551.15866196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97300908 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00808116 eigenvalues EBANDS = -1156.94339112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.75623767 eV energy without entropy = 101.74815651 energy(sigma->0) = 101.75354395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 812 total energy-change (2. order) :-0.1648101E+03 (-0.1644588E+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 = 2061.06333187 -Hartree energ DENC = -7551.15866196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97300908 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00433741 eigenvalues EBANDS = -1321.74970366 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.05381861 eV energy without entropy = -63.05815602 energy(sigma->0) = -63.05526441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4737829E+01 (-0.4724977E+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 = 2061.06333187 -Hartree energ DENC = -7551.15866196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97300908 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163713 eigenvalues EBANDS = -1326.49483229 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.79164753 eV energy without entropy = -67.80328466 energy(sigma->0) = -67.79552657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 926 total energy-change (2. order) :-0.6107533E-01 (-0.6085761E-01) number of electron 75.9999549 magnetization augmentation part 12.0760029 magnetization Broyden mixing: rms(total) = 0.19971E+01 rms(broyden)= 0.19927E+01 rms(prec ) = 0.22852E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7551.15866196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.97300908 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1326.55586688 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.85272286 eV energy without entropy = -67.86431925 energy(sigma->0) = -67.85658832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) : 0.4690002E+01 (-0.1888183E+01) number of electron 75.9999579 magnetization augmentation part 11.2487953 magnetization Broyden mixing: rms(total) = 0.10929E+01 rms(broyden)= 0.10922E+01 rms(prec ) = 0.11440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2816 1.2816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7650.15874101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57958734 PAW double counting = 6592.12119586 -6606.89540138 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1226.61679321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.16272040 eV energy without entropy = -63.17431675 energy(sigma->0) = -63.16658585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.1532506E+00 (-0.1028363E+00) number of electron 75.9999580 magnetization augmentation part 11.2134464 magnetization Broyden mixing: rms(total) = 0.39937E+00 rms(broyden)= 0.39934E+00 rms(prec ) = 0.43276E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 1.0727 1.6093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7662.67734842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47857365 PAW double counting = 8121.71988739 -8135.15389903 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1216.18411544 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.00946985 eV energy without entropy = -63.02106620 energy(sigma->0) = -63.01333530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.6192357E-02 (-0.9800174E-02) number of electron 75.9999580 magnetization augmentation part 11.2197239 magnetization Broyden mixing: rms(total) = 0.13794E+00 rms(broyden)= 0.13793E+00 rms(prec ) = 0.15485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 2.3788 1.0884 1.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7668.71308111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89556961 PAW double counting = 8919.98165818 -8932.62516317 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1211.34969300 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.00327749 eV energy without entropy = -63.01487384 energy(sigma->0) = -63.00714294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7841064E-02 (-0.2176754E-02) number of electron 75.9999580 magnetization augmentation part 11.2132960 magnetization Broyden mixing: rms(total) = 0.34145E-01 rms(broyden)= 0.34131E-01 rms(prec ) = 0.42121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4807 2.4092 1.5217 0.9959 0.9959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7674.15578394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.24901127 PAW double counting = 9345.55950999 -9357.82772340 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1206.64356448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01111856 eV energy without entropy = -63.02271491 energy(sigma->0) = -63.01498401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1044992E-02 (-0.5793088E-03) number of electron 75.9999580 magnetization augmentation part 11.2122402 magnetization Broyden mixing: rms(total) = 0.17674E-01 rms(broyden)= 0.17660E-01 rms(prec ) = 0.23684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 2.4683 1.7878 0.9553 0.9553 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7675.23803039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.28666384 PAW double counting = 9312.12636415 -9324.37365384 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1205.62093931 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01216355 eV energy without entropy = -63.02375990 energy(sigma->0) = -63.01602900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.8152085E-03 (-0.7747901E-04) number of electron 75.9999580 magnetization augmentation part 11.2129500 magnetization Broyden mixing: rms(total) = 0.78855E-02 rms(broyden)= 0.78825E-02 rms(prec ) = 0.13907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4499 2.5332 2.0756 1.0886 1.0886 0.9293 0.9842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7675.65143470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29618033 PAW double counting = 9294.31574334 -9306.55316743 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1205.22773230 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01297876 eV energy without entropy = -63.02457511 energy(sigma->0) = -63.01684421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1114830E-02 (-0.3451200E-04) number of electron 75.9999580 magnetization augmentation part 11.2132112 magnetization Broyden mixing: rms(total) = 0.31621E-02 rms(broyden)= 0.31590E-02 rms(prec ) = 0.83401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 2.6759 2.3829 1.4522 1.0038 1.0038 0.9259 0.9259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.09980381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30317765 PAW double counting = 9273.70903459 -9285.94792349 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.78601053 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01409359 eV energy without entropy = -63.02568994 energy(sigma->0) = -63.01795904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 903 total energy-change (2. order) :-0.1024022E-02 (-0.2155004E-04) number of electron 75.9999580 magnetization augmentation part 11.2130685 magnetization Broyden mixing: rms(total) = 0.34767E-02 rms(broyden)= 0.34756E-02 rms(prec ) = 0.59063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5538 2.9553 2.4210 1.9358 1.1170 1.1170 1.0209 0.9317 0.9317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.46477583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30802478 PAW double counting = 9265.67857609 -9277.92051689 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.42385776 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01511761 eV energy without entropy = -63.02671396 energy(sigma->0) = -63.01898306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) :-0.1006270E-02 (-0.2318860E-04) number of electron 75.9999580 magnetization augmentation part 11.2123877 magnetization Broyden mixing: rms(total) = 0.16358E-02 rms(broyden)= 0.16341E-02 rms(prec ) = 0.30820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6493 3.5800 2.5090 2.3315 1.4404 0.9211 1.0391 1.0391 0.9919 0.9919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.77033329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.31221571 PAW double counting = 9271.95325573 -9284.19620502 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.12248900 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01612388 eV energy without entropy = -63.02772023 energy(sigma->0) = -63.01998933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.4748840E-03 (-0.5805115E-05) number of electron 75.9999580 magnetization augmentation part 11.2128329 magnetization Broyden mixing: rms(total) = 0.80771E-03 rms(broyden)= 0.80635E-03 rms(prec ) = 0.16670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6842 4.3864 2.6040 2.2188 1.3614 1.3614 1.0427 1.0427 0.9693 0.9279 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.84740150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30912324 PAW double counting = 9274.80834706 -9287.04823044 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1204.04586912 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01659876 eV energy without entropy = -63.02819511 energy(sigma->0) = -63.02046421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2392827E-03 (-0.1639001E-05) number of electron 75.9999580 magnetization augmentation part 11.2127505 magnetization Broyden mixing: rms(total) = 0.51708E-03 rms(broyden)= 0.51660E-03 rms(prec ) = 0.10583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7662 5.1784 2.6437 2.1554 1.9176 1.2079 1.2079 1.1468 1.1468 0.9272 0.9485 0.9485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.91411524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30960279 PAW double counting = 9274.97695417 -9287.21790484 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.97880692 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01683804 eV energy without entropy = -63.02843439 energy(sigma->0) = -63.02070349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.1540084E-03 (-0.8186578E-06) number of electron 75.9999580 magnetization augmentation part 11.2127794 magnetization Broyden mixing: rms(total) = 0.28524E-03 rms(broyden)= 0.28513E-03 rms(prec ) = 0.61765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9139 6.4258 2.9922 2.5061 2.1570 1.6055 1.1136 1.1136 0.9455 0.9455 0.9020 1.1299 1.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.92598429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30912724 PAW double counting = 9275.42773471 -9287.66850953 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.96679220 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01699205 eV energy without entropy = -63.02858840 energy(sigma->0) = -63.02085750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1183805E-03 (-0.9403185E-06) number of electron 75.9999580 magnetization augmentation part 11.2127532 magnetization Broyden mixing: rms(total) = 0.21501E-03 rms(broyden)= 0.21485E-03 rms(prec ) = 0.32459E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9411 6.8817 3.2694 2.5123 2.3030 1.7380 1.3093 1.3093 0.9630 0.9630 1.0026 1.0026 0.9468 1.0330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.93947420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30921822 PAW double counting = 9275.56937798 -9287.81032514 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.95333930 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01711043 eV energy without entropy = -63.02870678 energy(sigma->0) = -63.02097588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3030390E-04 (-0.2041069E-06) number of electron 75.9999580 magnetization augmentation part 11.2127540 magnetization Broyden mixing: rms(total) = 0.98492E-04 rms(broyden)= 0.98382E-04 rms(prec ) = 0.16350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9955 7.4567 3.7195 2.6136 2.2845 2.0648 1.5588 1.1775 1.1775 0.9467 0.9467 0.9388 0.9947 1.0288 1.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.93985099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30917809 PAW double counting = 9275.19170205 -9287.43269953 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.95290236 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01714074 eV energy without entropy = -63.02873709 energy(sigma->0) = -63.02100619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1783747E-04 (-0.1182941E-06) number of electron 75.9999580 magnetization augmentation part 11.2127530 magnetization Broyden mixing: rms(total) = 0.84260E-04 rms(broyden)= 0.84210E-04 rms(prec ) = 0.11398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9587 7.5556 3.9117 2.6129 2.2478 2.1593 1.4824 1.1350 1.1350 1.0464 1.0464 0.9603 0.9603 0.9138 1.1446 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.93976484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30916121 PAW double counting = 9275.12218975 -9287.36309857 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.95307813 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01715857 eV energy without entropy = -63.02875493 energy(sigma->0) = -63.02102403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 499 total energy-change (2. order) :-0.5609800E-05 (-0.3683261E-07) number of electron 75.9999580 magnetization augmentation part 11.2127530 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2061.06333187 -Hartree energ DENC = -7676.94025055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30919825 PAW double counting = 9275.12705523 -9287.36799473 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.95260440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.01716418 eV energy without entropy = -63.02876054 energy(sigma->0) = -63.02102963 -------------------------------------------------------------------------------------------------------- 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 -96.2185 2 -95.6400 3 -77.0148 4 -86.2025 5 -86.0797 6 -86.1921 7 -85.5787 8 -85.3677 9 -86.4661 10 -85.6294 11 -86.7281 12 -85.4104 E-fermi : -6.3869 XC(G=0): -2.1451 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- 0.312E+01 0.661E+01 0.969E+01 0.000E+00 -.853E-13 0.199E-12 -.310E+01 -.661E+01 -.968E+01 0.116E-02 0.162E-03 0.691E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.14741 7.60290 5.26215 0.019188 -0.138810 -0.004308 3.37318 3.23920 5.36296 0.282434 0.243948 0.138910 4.22548 6.11524 5.22047 0.224482 0.257857 -0.074286 3.15942 8.45813 3.93116 -0.006457 -0.099560 0.026805 3.88723 8.35083 6.43449 -0.094808 0.281122 0.168374 1.65649 7.25605 5.67310 0.335988 -0.071043 -0.168524 2.52386 4.42579 5.98688 -0.088962 0.022979 0.349099 3.18293 2.05267 6.36097 -0.503947 -1.047718 0.530712 5.46930 6.68997 4.84275 0.138190 0.137531 -0.012734 2.71720 2.93342 3.96519 0.066146 -0.354325 -0.369390 3.94303 5.26644 4.09014 -0.286297 0.560038 -0.413724 4.95849 3.33687 5.34245 -0.085957 0.207982 -0.170933 ----------------------------------------------------------------------------------- total drift: 0.014739 0.003882 0.011276 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.0171641847 eV energy without entropy= -63.0287605351 energy(sigma->0) = -63.02102963 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.635 0.936 0.484 2.055 2 0.614 0.965 0.570 2.149 3 1.062 1.837 0.039 2.937 4 1.476 3.743 0.006 5.226 5 1.476 3.749 0.006 5.231 6 1.477 3.741 0.006 5.224 7 1.474 3.759 0.006 5.239 8 1.473 3.767 0.006 5.246 9 1.494 3.645 0.011 5.151 10 1.474 3.756 0.006 5.236 11 1.494 3.652 0.010 5.156 12 1.475 3.751 0.006 5.232 -------------------------------------------------- tot 15.62 37.30 1.16 54.08 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 182.032 User time (sec): 181.192 System time (sec): 0.840 Elapsed time (sec): 182.559 Maximum memory used (kb): 908948. Average memory used (kb): N/A Minor page faults: 145342 Major page faults: 0 Voluntary context switches: 4685