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 00:48:31 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.299 0.750 0.545- 6 1.59 5 1.59 4 1.59 3 1.73 2 0.286 0.425 0.542- 7 1.58 8 1.58 10 1.58 3 1.75 3 0.353 0.586 0.530- 9 1.44 1 1.73 2 1.75 4 0.315 0.828 0.408- 1 1.59 5 0.386 0.828 0.652- 1 1.59 6 0.147 0.746 0.588- 1 1.59 7 0.145 0.451 0.607- 2 1.58 8 0.371 0.327 0.632- 2 1.58 9 0.488 0.595 0.481- 3 1.44 10 0.268 0.356 0.400- 2 1.58 11 0.528 0.345 0.387- 12 1.42 12 0.639 0.335 0.475- 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) 0.299228380 0.750108330 0.545107620 0.286331900 0.424819320 0.541538090 0.352735330 0.586315280 0.530340520 0.315496480 0.828429670 0.408076040 0.385852870 0.828451980 0.652481580 0.146773540 0.745562080 0.588301520 0.145454220 0.451183010 0.607144090 0.370776830 0.326644310 0.631600410 0.487762370 0.595078960 0.480774190 0.267579450 0.355620780 0.400321640 0.527714030 0.345349750 0.386642310 0.638698290 0.335188300 0.474942720 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) 0.29922838 0.75010833 0.54510762 0.28633190 0.42481932 0.54153809 0.35273533 0.58631528 0.53034052 0.31549648 0.82842967 0.40807604 0.38585287 0.82845198 0.65248158 0.14677354 0.74556208 0.58830152 0.14545422 0.45118301 0.60714409 0.37077683 0.32664431 0.63160041 0.48776237 0.59507896 0.48077419 0.26757945 0.35562078 0.40032164 0.52771403 0.34534975 0.38664231 0.63869829 0.33518830 0.47494272 position of ions in cartesian coordinates (Angst): 2.99228380 7.50108330 5.45107620 2.86331900 4.24819320 5.41538090 3.52735330 5.86315280 5.30340520 3.15496480 8.28429670 4.08076040 3.85852870 8.28451980 6.52481580 1.46773540 7.45562080 5.88301520 1.45454220 4.51183010 6.07144090 3.70776830 3.26644310 6.31600410 4.87762370 5.95078960 4.80774190 2.67579450 3.55620780 4.00321640 5.27714030 3.45349750 3.86642310 6.38698290 3.35188300 4.74942720 -------------------------------------------------------------------------------------------------------- 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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 2293 Maximum index for augmentation-charges 4061 (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) : 0.8039502E+03 (-0.2577996E+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 = 1618.46701214 -Hartree energ DENC = -7120.48024439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41562572 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00554745 eigenvalues EBANDS = -442.26047702 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.95023766 eV energy without entropy = 803.95578511 energy(sigma->0) = 803.95208681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6957435E+03 (-0.6790715E+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 = 1618.46701214 -Hartree energ DENC = -7120.48024439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41562572 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00636581 eigenvalues EBANDS = -1138.01593125 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.20669669 eV energy without entropy = 108.20033088 energy(sigma->0) = 108.20457475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1680958E+03 (-0.1676285E+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 = 1618.46701214 -Hartree energ DENC = -7120.48024439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41562572 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00599933 eigenvalues EBANDS = -1306.11139282 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.88913135 eV energy without entropy = -59.89513069 energy(sigma->0) = -59.89113113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.5071061E+01 (-0.5053111E+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 = 1618.46701214 -Hartree energ DENC = -7120.48024439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41562572 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01486363 eigenvalues EBANDS = -1311.19131781 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.96019204 eV energy without entropy = -64.97505568 energy(sigma->0) = -64.96514659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.5742965E-01 (-0.5725090E-01) number of electron 75.9999753 magnetization augmentation part 11.8901312 magnetization Broyden mixing: rms(total) = 0.20602E+01 rms(broyden)= 0.20511E+01 rms(prec ) = 0.23452E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7120.48024439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.41562572 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01485638 eigenvalues EBANDS = -1311.24874020 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.01762169 eV energy without entropy = -65.03247807 energy(sigma->0) = -65.02257382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5078832E+01 (-0.1771075E+01) number of electron 75.9999762 magnetization augmentation part 11.2070899 magnetization Broyden mixing: rms(total) = 0.10995E+01 rms(broyden)= 0.10987E+01 rms(prec ) = 0.11594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 1.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7208.25442797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31377077 PAW double counting = 6522.56822203 -6536.69884867 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1222.07861839 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93879003 eV energy without entropy = -59.95038631 energy(sigma->0) = -59.94265546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.2722571E+00 (-0.9688502E-01) number of electron 75.9999761 magnetization augmentation part 11.1570800 magnetization Broyden mixing: rms(total) = 0.41598E+00 rms(broyden)= 0.41592E+00 rms(prec ) = 0.44973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 1.0759 1.7426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7223.23535525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.38688882 PAW double counting = 8044.39395771 -8057.51417856 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1208.90895797 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66653296 eV energy without entropy = -59.67812933 energy(sigma->0) = -59.67039841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1058865E-01 (-0.1453380E-01) number of electron 75.9999762 magnetization augmentation part 11.1585285 magnetization Broyden mixing: rms(total) = 0.13028E+00 rms(broyden)= 0.13026E+00 rms(prec ) = 0.14613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.3453 1.1284 1.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7230.05691624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84963322 PAW double counting = 8849.87668779 -8862.35566826 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1203.18079311 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65594431 eV energy without entropy = -59.66754067 energy(sigma->0) = -59.65980976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.8219162E-02 (-0.2086315E-02) number of electron 75.9999762 magnetization augmentation part 11.1590787 magnetization Broyden mixing: rms(total) = 0.34360E-01 rms(broyden)= 0.34298E-01 rms(prec ) = 0.41039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.4199 1.4410 1.0280 0.8521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7234.50948111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12273335 PAW double counting = 9146.93514228 -9159.14089974 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1199.28277055 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66416347 eV energy without entropy = -59.67575984 energy(sigma->0) = -59.66802893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1578743E-02 (-0.4356961E-03) number of electron 75.9999762 magnetization augmentation part 11.1571850 magnetization Broyden mixing: rms(total) = 0.18931E-01 rms(broyden)= 0.18929E-01 rms(prec ) = 0.23884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 2.4178 1.7526 1.0039 1.0039 0.9874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7235.64722349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16934362 PAW double counting = 9135.20471292 -9147.39054525 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1198.21314231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66574221 eV energy without entropy = -59.67733858 energy(sigma->0) = -59.66960767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.1605120E-02 (-0.1429908E-03) number of electron 75.9999762 magnetization augmentation part 11.1571754 magnetization Broyden mixing: rms(total) = 0.68862E-02 rms(broyden)= 0.68735E-02 rms(prec ) = 0.11558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4794 2.3706 2.2704 1.1680 1.0158 1.0258 1.0258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7236.32863555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18271314 PAW double counting = 9105.95162126 -9118.13129483 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.55286366 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66734733 eV energy without entropy = -59.67894370 energy(sigma->0) = -59.67121279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1416181E-02 (-0.3251754E-04) number of electron 75.9999762 magnetization augmentation part 11.1571055 magnetization Broyden mixing: rms(total) = 0.26733E-02 rms(broyden)= 0.26699E-02 rms(prec ) = 0.65995E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 2.9774 2.4750 1.5176 1.1062 0.9888 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7236.92826626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19618111 PAW double counting = 9092.81878233 -9104.99695748 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.96961551 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66876351 eV energy without entropy = -59.68035988 energy(sigma->0) = -59.67262897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1373084E-02 (-0.1516918E-04) number of electron 75.9999762 magnetization augmentation part 11.1568675 magnetization Broyden mixing: rms(total) = 0.26989E-02 rms(broyden)= 0.26982E-02 rms(prec ) = 0.44353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 2.8071 2.3985 1.8600 1.1158 1.0059 1.0059 0.9838 0.9838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7237.49237872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20583524 PAW double counting = 9085.19484867 -9097.37339333 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.41616077 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67013660 eV energy without entropy = -59.68173297 energy(sigma->0) = -59.67400205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6531839E-03 (-0.5487117E-05) number of electron 75.9999762 magnetization augmentation part 11.1567746 magnetization Broyden mixing: rms(total) = 0.10953E-02 rms(broyden)= 0.10946E-02 rms(prec ) = 0.27359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 3.0609 2.3865 2.3865 1.3495 0.9682 0.9682 1.0653 1.0653 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7237.68470439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20744984 PAW double counting = 9091.47308366 -9103.65083850 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.22689269 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67078978 eV energy without entropy = -59.68238615 energy(sigma->0) = -59.67465524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.6049400E-03 (-0.6585563E-05) number of electron 75.9999762 magnetization augmentation part 11.1568714 magnetization Broyden mixing: rms(total) = 0.79041E-03 rms(broyden)= 0.78945E-03 rms(prec ) = 0.14229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6895 4.3313 2.6299 2.3024 1.7294 0.9683 0.9683 1.0620 1.0620 1.0335 0.8079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7237.96297891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20860979 PAW double counting = 9093.29354316 -9105.47039388 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.95128720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67139472 eV energy without entropy = -59.68299110 energy(sigma->0) = -59.67526018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.1287289E-03 (-0.1341754E-05) number of electron 75.9999762 magnetization augmentation part 11.1568725 magnetization Broyden mixing: rms(total) = 0.47067E-03 rms(broyden)= 0.47033E-03 rms(prec ) = 0.90250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7565 5.1086 2.8799 2.4305 1.8652 0.9628 0.9628 1.1537 1.1537 1.1062 0.9360 0.7615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7238.04995536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20881468 PAW double counting = 9092.77318918 -9104.95027273 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.86441152 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67152345 eV energy without entropy = -59.68311982 energy(sigma->0) = -59.67538891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1362369E-03 (-0.9985417E-06) number of electron 75.9999762 magnetization augmentation part 11.1568298 magnetization Broyden mixing: rms(total) = 0.32891E-03 rms(broyden)= 0.32859E-03 rms(prec ) = 0.52671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8186 5.9851 2.8881 2.4498 2.0022 1.5140 1.2754 0.9613 0.9613 0.9987 0.9780 0.9780 0.8309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7238.08393949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20881609 PAW double counting = 9093.30708661 -9105.48449857 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.83023663 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67165969 eV energy without entropy = -59.68325606 energy(sigma->0) = -59.67552514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.6486462E-04 (-0.3756094E-06) number of electron 75.9999762 magnetization augmentation part 11.1568230 magnetization Broyden mixing: rms(total) = 0.15590E-03 rms(broyden)= 0.15585E-03 rms(prec ) = 0.28865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9801 7.0543 3.4468 2.7988 2.4741 1.7185 0.9630 0.9630 1.2547 1.2547 1.0219 1.0037 1.0037 0.7841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7238.09437286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20881564 PAW double counting = 9092.61207839 -9104.78964641 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.81971162 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67172455 eV energy without entropy = -59.68332093 energy(sigma->0) = -59.67559001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.4805922E-04 (-0.3411389E-06) number of electron 75.9999762 magnetization augmentation part 11.1568351 magnetization Broyden mixing: rms(total) = 0.13296E-03 rms(broyden)= 0.13292E-03 rms(prec ) = 0.16100E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9284 7.2174 3.6235 2.6634 2.4051 1.8236 1.2706 1.2706 0.9662 0.9662 1.0404 1.0404 1.0237 0.8813 0.8055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7238.09464480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20856845 PAW double counting = 9092.09710481 -9104.27462298 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.81929039 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67177261 eV energy without entropy = -59.68336899 energy(sigma->0) = -59.67563807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5346338E-05 (-0.5744758E-07) number of electron 75.9999762 magnetization augmentation part 11.1568351 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.46701214 -Hartree energ DENC = -7238.09514615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20857548 PAW double counting = 9092.35060921 -9104.52808006 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.81884875 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67177796 eV energy without entropy = -59.68337433 energy(sigma->0) = -59.67564341 -------------------------------------------------------------------------------------------------------- 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 -95.6483 2 -95.7643 3 -75.0816 4 -85.6101 5 -85.6044 6 -85.7875 7 -85.8708 8 -85.8079 9 -86.1314 10 -85.7687 11 -87.3450 12 -87.2306 E-fermi : -6.3471 XC(G=0): -2.2065 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1114 2.00000 2 -30.6140 2.00000 3 -30.4559 2.00000 4 -30.2782 2.00000 5 -29.8448 2.00000 6 -29.7483 2.00000 7 -29.6939 2.00000 8 -29.5467 2.00000 9 -26.9446 2.00000 10 -20.5499 2.00000 11 -14.6977 2.00000 12 -14.6026 2.00000 13 -13.9154 2.00000 14 -12.9795 2.00000 15 -12.5934 2.00000 16 -12.1944 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157.86660 150.69250 0.57139 0.65810 -4.34870 Kinetic 1577.41631 1658.62853 1633.61099 2.59171 3.23724 -13.76181 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.2717305 -12.6366212 -10.7174442 -0.9208627 0.3109977 0.1385715 in kB -14.8549564 -20.2461080 -17.1712461 -1.4753854 0.4982735 0.2220161 external PRESSURE = -17.4241035 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 ----------------------------------------------------------------------------------------------- 0.231E+02 -.501E+02 -.138E+02 -.231E+02 0.486E+02 0.137E+02 -.246E-01 0.139E+01 0.132E+00 0.506E-04 -.879E-04 -.382E-04 0.444E+02 0.214E+02 -.240E+02 -.452E+02 -.202E+02 0.244E+02 0.117E+01 -.431E+00 -.624E+00 0.851E-05 0.982E-04 -.145E-03 0.673E+02 -.211E+02 -.544E+02 -.799E+02 0.199E+02 0.616E+02 0.124E+02 0.936E+00 -.708E+01 -.346E-03 0.540E-04 0.535E-04 0.116E+02 -.229E+03 0.332E+03 -.636E+01 0.254E+03 -.375E+03 -.532E+01 -.245E+02 0.429E+02 -.222E-04 -.819E-04 0.333E-03 -.171E+03 -.222E+03 -.296E+03 0.198E+03 0.246E+03 0.330E+03 -.274E+02 -.245E+02 -.335E+02 -.137E-03 -.230E-03 -.530E-03 0.372E+03 -.121E+03 -.117E+03 -.420E+03 0.120E+03 0.131E+03 0.481E+02 0.125E+01 -.136E+02 0.518E-03 -.493E-03 -.194E-03 0.370E+03 0.608E+02 -.189E+03 -.415E+03 -.526E+02 0.211E+03 0.451E+02 -.821E+01 -.210E+02 0.273E-03 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-0.006763 2.86332 4.24819 5.41538 0.319993 0.719865 -0.203540 3.52735 5.86315 5.30341 -0.311253 -0.272979 0.088529 3.15496 8.28430 4.08076 -0.043651 -0.043378 0.027455 3.85853 8.28452 6.52482 -0.076817 -0.027085 0.010649 1.46774 7.45562 5.88302 0.046956 0.039968 0.011701 1.45454 4.51183 6.07144 -0.352329 -0.028161 0.137182 3.70777 3.26644 6.31600 0.148495 -0.007645 0.126242 4.87762 5.95079 4.80774 0.097835 -0.101903 0.004292 2.67579 3.55621 4.00322 -0.106752 -0.027515 -0.114162 5.27714 3.45350 3.86642 0.084569 -0.148541 -0.111121 6.38698 3.35188 4.74943 0.139274 -0.007885 0.029536 ----------------------------------------------------------------------------------- total drift: 0.031911 0.027078 -0.009227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6717779566 eV energy without entropy= -59.6833743315 energy(sigma->0) = -59.67564341 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.953 0.507 2.085 2 0.624 0.956 0.512 2.092 3 0.976 2.090 0.020 3.086 4 1.475 3.749 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 3.753 0.006 5.234 8 1.475 3.751 0.006 5.232 9 1.491 3.642 0.010 5.144 10 1.475 3.750 0.006 5.231 11 1.510 3.542 0.011 5.062 12 1.510 3.538 0.011 5.058 -------------------------------------------------- tot 15.59 37.22 1.11 53.91 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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): 172.902 User time (sec): 172.150 System time (sec): 0.752 Elapsed time (sec): 173.075 Maximum memory used (kb): 907360. Average memory used (kb): N/A Minor page faults: 168035 Major page faults: 0 Voluntary context switches: 2485