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 01:13:02 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 0.299 0.750 0.545- 6 1.58 5 1.59 4 1.59 3 1.73 2 0.287 0.427 0.540- 7 1.59 10 1.59 8 1.59 3 1.71 3 0.352 0.586 0.531- 9 1.45 2 1.71 1 1.73 4 0.316 0.827 0.408- 1 1.59 5 0.386 0.828 0.653- 1 1.59 6 0.147 0.745 0.588- 1 1.58 7 0.145 0.451 0.607- 2 1.59 8 0.372 0.328 0.631- 2 1.59 9 0.488 0.594 0.481- 3 1.45 10 0.266 0.356 0.400- 2 1.59 11 0.528 0.346 0.386- 12 1.42 12 0.638 0.335 0.476- 11 1.42 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) 0.299411930 0.749532910 0.545141830 0.287182260 0.427434550 0.540487250 0.352230000 0.585788300 0.530845700 0.315544540 0.826893940 0.407642120 0.385658180 0.827528350 0.652901510 0.146973520 0.745188460 0.588326820 0.144992220 0.451338820 0.607437190 0.372135940 0.327835240 0.631183260 0.488195990 0.594344850 0.481462730 0.266228090 0.356212670 0.399773750 0.527879970 0.345777040 0.386183170 0.637971050 0.334876640 0.475885400 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) 0.29941193 0.74953291 0.54514183 0.28718226 0.42743455 0.54048725 0.35223000 0.58578830 0.53084570 0.31554454 0.82689394 0.40764212 0.38565818 0.82752835 0.65290151 0.14697352 0.74518846 0.58832682 0.14499222 0.45133882 0.60743719 0.37213594 0.32783524 0.63118326 0.48819599 0.59434485 0.48146273 0.26622809 0.35621267 0.39977375 0.52787997 0.34577704 0.38618317 0.63797105 0.33487664 0.47588540 position of ions in cartesian coordinates (Angst): 2.99411930 7.49532910 5.45141830 2.87182260 4.27434550 5.40487250 3.52230000 5.85788300 5.30845700 3.15544540 8.26893940 4.07642120 3.85658180 8.27528350 6.52901510 1.46973520 7.45188460 5.88326820 1.44992220 4.51338820 6.07437190 3.72135940 3.27835240 6.31183260 4.88195990 5.94344850 4.81462730 2.66228090 3.56212670 3.99773750 5.27879970 3.45777040 3.86183170 6.37971050 3.34876640 4.75885400 -------------------------------------------------------------------------------------------------------- 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 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. 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 2294 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8038379E+03 (-0.2577320E+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 = 1621.64389234 -Hartree energ DENC = -7124.58173855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38973458 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00448618 eigenvalues EBANDS = -441.42335194 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.83791890 eV energy without entropy = 803.84240508 energy(sigma->0) = 803.83941430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6957358E+03 (-0.6790036E+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 = 1621.64389234 -Hartree energ DENC = -7124.58173855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38973458 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00474114 eigenvalues EBANDS = -1137.16833445 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.10216371 eV energy without entropy = 108.09742257 energy(sigma->0) = 108.10058333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1680722E+03 (-0.1676188E+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 = 1621.64389234 -Hartree energ DENC = -7124.58173855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38973458 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01089169 eigenvalues EBANDS = -1305.24669060 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.97004189 eV energy without entropy = -59.98093358 energy(sigma->0) = -59.97367245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.5017622E+01 (-0.4999067E+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 = 1621.64389234 -Hartree energ DENC = -7124.58173855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38973458 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.03293448 eigenvalues EBANDS = -1310.28635539 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.98766389 eV energy without entropy = -65.02059837 energy(sigma->0) = -64.99864205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.6104352E-01 (-0.6085129E-01) number of electron 75.9999674 magnetization augmentation part 11.8898356 magnetization Broyden mixing: rms(total) = 0.20533E+01 rms(broyden)= 0.20441E+01 rms(prec ) = 0.23367E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7124.58173855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.38973458 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.03293014 eigenvalues EBANDS = -1310.34739457 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.04870741 eV energy without entropy = -65.08163755 energy(sigma->0) = -65.05968412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5070996E+01 (-0.1760850E+01) number of electron 75.9999692 magnetization augmentation part 11.1950510 magnetization Broyden mixing: rms(total) = 0.10926E+01 rms(broyden)= 0.10919E+01 rms(prec ) = 0.11558E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 1.3543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7212.28718688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30988504 PAW double counting = 6514.69881507 -6528.83426583 entropy T*S EENTRO = 0.01159619 eigenvalues EBANDS = -1221.25295134 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.97771164 eV energy without entropy = -59.98930782 energy(sigma->0) = -59.98157703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) : 0.3008194E+00 (-0.1108247E+00) number of electron 75.9999692 magnetization augmentation part 11.1506826 magnetization Broyden mixing: rms(total) = 0.41863E+00 rms(broyden)= 0.41856E+00 rms(prec ) = 0.45256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 1.0711 1.7633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7226.31907689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33098930 PAW double counting = 8012.54636444 -8025.61660176 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1209.00655980 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67689224 eV energy without entropy = -59.68848859 energy(sigma->0) = -59.68075769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.9924255E-02 (-0.1733035E-01) number of electron 75.9999692 magnetization augmentation part 11.1524802 magnetization Broyden mixing: rms(total) = 0.13172E+00 rms(broyden)= 0.13169E+00 rms(prec ) = 0.14808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 2.3261 1.1377 1.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7233.10029199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79659657 PAW double counting = 8829.70569542 -8842.13374256 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1203.32321791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66696798 eV energy without entropy = -59.67856435 energy(sigma->0) = -59.67083344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7166647E-02 (-0.2685394E-02) number of electron 75.9999692 magnetization augmentation part 11.1528967 magnetization Broyden mixing: rms(total) = 0.36666E-01 rms(broyden)= 0.36589E-01 rms(prec ) = 0.43775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 2.3983 1.4518 1.0187 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7237.48218988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06521929 PAW double counting = 9106.87030305 -9119.04840782 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1199.46705176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67413463 eV energy without entropy = -59.68573100 energy(sigma->0) = -59.67800009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1508836E-02 (-0.5321441E-03) number of electron 75.9999692 magnetization augmentation part 11.1508308 magnetization Broyden mixing: rms(total) = 0.20534E-01 rms(broyden)= 0.20531E-01 rms(prec ) = 0.25539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 2.4119 1.7602 0.9954 1.0000 1.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7238.58908818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11170641 PAW double counting = 9097.00876650 -9109.16876103 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1198.42625968 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67564347 eV energy without entropy = -59.68723984 energy(sigma->0) = -59.67950892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1580412E-02 (-0.1995421E-03) number of electron 75.9999692 magnetization augmentation part 11.1509573 magnetization Broyden mixing: rms(total) = 0.78335E-02 rms(broyden)= 0.78185E-02 rms(prec ) = 0.12200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 2.3342 2.3342 1.2096 1.0205 0.9959 0.9959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7239.29184115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12751722 PAW double counting = 9070.24464662 -9082.39630838 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1197.74923068 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67722388 eV energy without entropy = -59.68882025 energy(sigma->0) = -59.68108934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1406593E-02 (-0.4012819E-04) number of electron 75.9999692 magnetization augmentation part 11.1507702 magnetization Broyden mixing: rms(total) = 0.28371E-02 rms(broyden)= 0.28323E-02 rms(prec ) = 0.65084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5293 2.7505 2.4535 1.4227 1.1443 0.9920 0.9710 0.9710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7239.89131589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14135824 PAW double counting = 9055.67809230 -9067.82899641 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1197.16576120 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67863047 eV energy without entropy = -59.69022685 energy(sigma->0) = -59.68249593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1091676E-02 (-0.1205493E-04) number of electron 75.9999692 magnetization augmentation part 11.1505790 magnetization Broyden mixing: rms(total) = 0.20814E-02 rms(broyden)= 0.20805E-02 rms(prec ) = 0.43366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 2.7490 2.3110 1.8725 1.1682 1.0127 1.0127 0.9609 0.9609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7240.33657821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14969979 PAW double counting = 9050.88132557 -9063.03115438 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.73100741 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67972215 eV energy without entropy = -59.69131852 energy(sigma->0) = -59.68358761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7392034E-03 (-0.5269962E-05) number of electron 75.9999692 magnetization augmentation part 11.1504800 magnetization Broyden mixing: rms(total) = 0.10400E-02 rms(broyden)= 0.10391E-02 rms(prec ) = 0.27866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 2.9369 2.3206 2.2650 0.9575 0.9575 1.2718 1.0676 1.0676 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7240.59618082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15275508 PAW double counting = 9054.35807070 -9066.50709049 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.47600833 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68046135 eV energy without entropy = -59.69205773 energy(sigma->0) = -59.68432681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.5903980E-03 (-0.5327965E-05) number of electron 75.9999692 magnetization augmentation part 11.1505556 magnetization Broyden mixing: rms(total) = 0.73386E-03 rms(broyden)= 0.73280E-03 rms(prec ) = 0.15651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6305 3.8590 2.5986 2.2059 1.7101 0.9511 0.9511 1.1155 1.1155 0.9962 0.8021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7240.86369064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15425328 PAW double counting = 9055.04585420 -9067.19412761 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.21133347 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68105175 eV energy without entropy = -59.69264813 energy(sigma->0) = -59.68491721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.1914592E-03 (-0.1969476E-05) number of electron 75.9999692 magnetization augmentation part 11.1505559 magnetization Broyden mixing: rms(total) = 0.39279E-03 rms(broyden)= 0.39212E-03 rms(prec ) = 0.88733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7525 5.0675 2.8922 2.4364 1.8267 0.9509 0.9509 1.1626 1.1626 1.1022 0.9675 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7240.99745787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15478694 PAW double counting = 9055.18000308 -9067.32836508 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.07820278 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68124321 eV energy without entropy = -59.69283959 energy(sigma->0) = -59.68510867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1250551E-03 (-0.8807388E-06) number of electron 75.9999692 magnetization augmentation part 11.1505162 magnetization Broyden mixing: rms(total) = 0.36583E-03 rms(broyden)= 0.36571E-03 rms(prec ) = 0.57702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7725 5.6135 2.7238 2.3988 2.0614 1.3670 1.3670 0.9493 0.9493 1.0338 1.0338 0.9823 0.7904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7241.05154358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15505299 PAW double counting = 9056.27539794 -9068.42399243 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.02427568 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68136826 eV energy without entropy = -59.69296464 energy(sigma->0) = -59.68523372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.7293772E-04 (-0.3731045E-06) number of electron 75.9999692 magnetization augmentation part 11.1505114 magnetization Broyden mixing: rms(total) = 0.13088E-03 rms(broyden)= 0.13076E-03 rms(prec ) = 0.28759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9510 6.8736 3.4945 2.6695 2.4462 1.7330 0.9491 0.9491 1.1954 1.1954 1.1076 0.9790 0.9790 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7241.06743220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15509016 PAW double counting = 9055.25337803 -9067.40219671 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.00827298 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68144120 eV energy without entropy = -59.69303758 energy(sigma->0) = -59.68530666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.4318803E-04 (-0.3001425E-06) number of electron 75.9999692 magnetization augmentation part 11.1505236 magnetization Broyden mixing: rms(total) = 0.11148E-03 rms(broyden)= 0.11142E-03 rms(prec ) = 0.15329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 6.9648 3.5549 2.5733 2.3419 1.9329 1.2706 1.2706 0.9506 0.9506 1.1092 1.1092 0.9873 0.8936 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7241.07245394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15482437 PAW double counting = 9055.16219270 -9067.31094640 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.00309362 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68148439 eV energy without entropy = -59.69308077 energy(sigma->0) = -59.68534985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9512441E-05 (-0.6484117E-07) number of electron 75.9999692 magnetization augmentation part 11.1505236 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1621.64389234 -Hartree energ DENC = -7241.07421367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15487462 PAW double counting = 9055.40115465 -9067.54985735 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.00144466 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68149390 eV energy without entropy = -59.69309028 energy(sigma->0) = -59.68535936 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.7183 2 -95.7476 3 -75.2124 4 -85.6737 5 -85.6691 6 -85.8228 7 -85.7527 8 -85.6612 9 -86.2241 10 -85.7056 11 -87.3468 12 -87.2297 E-fermi : -6.5320 XC(G=0): -2.2074 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.0824 2.00000 2 -30.6282 2.00000 3 -30.3450 2.00000 4 -30.3123 2.00000 5 -29.7484 2.00000 6 -29.6847 2.00000 7 -29.6174 2.00000 8 -29.6126 2.00000 9 -26.9607 2.00000 10 -20.7806 2.00000 11 -14.7803 2.00000 12 -14.5970 2.00000 13 -13.9473 2.00000 14 -12.9973 2.00000 15 -12.6247 2.00000 16 -12.1548 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157.79450 150.52921 0.54925 0.69783 -4.40670 Kinetic 1577.85861 1658.46561 1632.91201 2.29390 3.27299 -14.25602 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2476624 -11.6139776 -11.4722787 -0.2512707 0.3224629 0.0958421 in kB -16.4185725 -18.6076516 -18.3806248 -0.4025802 0.5166427 0.1535561 external PRESSURE = -17.8022830 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.224E+02 -.522E+02 -.135E+02 -.224E+02 0.508E+02 0.134E+02 0.460E-01 0.142E+01 0.983E-01 0.775E-04 -.919E-04 -.414E-04 0.456E+02 0.245E+02 -.230E+02 -.463E+02 -.230E+02 0.235E+02 0.521E+00 -.207E+01 -.295E+00 -.223E-04 0.161E-03 -.941E-04 0.647E+02 -.241E+02 -.538E+02 -.765E+02 0.238E+02 0.610E+02 0.121E+02 0.658E+00 -.724E+01 -.233E-03 0.423E-04 0.188E-04 0.112E+02 -.230E+03 0.333E+03 -.604E+01 0.254E+03 -.377E+03 -.522E+01 -.244E+02 0.432E+02 -.536E-05 -.189E-04 0.146E-03 -.171E+03 -.223E+03 -.296E+03 0.198E+03 0.248E+03 0.330E+03 -.273E+02 -.246E+02 -.339E+02 0.221E-04 -.167E-03 -.396E-03 0.373E+03 -.123E+03 -.117E+03 -.421E+03 0.122E+03 0.131E+03 0.482E+02 0.117E+01 -.137E+02 0.169E-03 -.509E-03 -.179E-03 0.368E+03 0.643E+02 -.190E+03 -.413E+03 -.574E+02 0.211E+03 0.444E+02 -.695E+01 -.209E+02 0.166E-04 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0.018498 2.87182 4.27435 5.40487 -0.201901 -0.495221 0.188928 3.52230 5.85788 5.30846 0.194236 0.335235 -0.069380 3.15545 8.26894 4.07642 -0.023179 -0.033875 0.035074 3.85658 8.27528 6.52902 -0.050620 -0.024205 -0.006334 1.46974 7.45188 5.88327 0.052858 0.034540 0.000846 1.44992 4.51339 6.07437 0.059447 -0.025998 -0.052047 3.72136 3.27835 6.31183 -0.091157 0.303512 -0.172092 4.88196 5.94345 4.81463 -0.096621 -0.098031 0.074129 2.66228 3.56213 3.99774 -0.022198 0.124333 0.068600 5.27880 3.45777 3.86183 0.149168 -0.158228 -0.061725 6.37971 3.34877 4.75885 0.072796 -0.003512 -0.024497 ----------------------------------------------------------------------------------- total drift: 0.019203 0.032475 -0.010698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6814938997 eV energy without entropy= -59.6930902798 energy(sigma->0) = -59.68535936 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.955 0.509 2.089 2 0.624 0.951 0.503 2.078 3 0.978 2.100 0.020 3.097 4 1.475 3.748 0.006 5.229 5 1.475 3.748 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.475 3.748 0.006 5.228 8 1.475 3.745 0.006 5.226 9 1.492 3.638 0.010 5.140 10 1.475 3.747 0.006 5.228 11 1.510 3.541 0.011 5.061 12 1.510 3.536 0.010 5.057 -------------------------------------------------- tot 15.59 37.21 1.10 53.89 total amount of memory used by VASP MPI-rank0 241675. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1627. 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): 156.868 User time (sec): 155.396 System time (sec): 1.471 Elapsed time (sec): 156.992 Maximum memory used (kb): 906380. Average memory used (kb): N/A Minor page faults: 161649 Major page faults: 0 Voluntary context switches: 2187