vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:30:45 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 0.323 0.770 0.528- 6 1.58 5 1.58 4 1.58 3 1.82 2 0.330 0.302 0.545- 7 1.58 10 1.58 12 1.58 8 1.58 3 0.433 0.625 0.516- 9 1.43 11 1.45 1 1.82 4 0.322 0.852 0.393- 1 1.58 5 0.380 0.858 0.647- 1 1.58 6 0.179 0.717 0.563- 1 1.58 7 0.254 0.423 0.614- 2 1.58 8 0.300 0.172 0.630- 2 1.58 9 0.558 0.681 0.476- 3 1.43 10 0.277 0.284 0.397- 2 1.58 11 0.383 0.563 0.396- 3 1.45 12 0.486 0.327 0.542- 2 1.58 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.323376450 0.769891090 0.527841940 0.329539980 0.302407550 0.545311470 0.432559570 0.625151560 0.516299920 0.322288800 0.851704970 0.392546410 0.379538080 0.857795250 0.646616960 0.179155440 0.716755200 0.563056700 0.254450960 0.423071140 0.614427220 0.300083480 0.171929470 0.630170080 0.557754810 0.680777530 0.475683140 0.276693200 0.283856530 0.397479470 0.383205370 0.562547060 0.395653320 0.485757570 0.326864420 0.542184110 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) 0.32337645 0.76989109 0.52784194 0.32953998 0.30240755 0.54531147 0.43255957 0.62515156 0.51629992 0.32228880 0.85170497 0.39254641 0.37953808 0.85779525 0.64661696 0.17915544 0.71675520 0.56305670 0.25445096 0.42307114 0.61442722 0.30008348 0.17192947 0.63017008 0.55775481 0.68077753 0.47568314 0.27669320 0.28385653 0.39747947 0.38320537 0.56254706 0.39565332 0.48575757 0.32686442 0.54218411 position of ions in cartesian coordinates (Angst): 3.23376450 7.69891090 5.27841940 3.29539980 3.02407550 5.45311470 4.32559570 6.25151560 5.16299920 3.22288800 8.51704970 3.92546410 3.79538080 8.57795250 6.46616960 1.79155440 7.16755200 5.63056700 2.54450960 4.23071140 6.14427220 3.00083480 1.71929470 6.30170080 5.57754810 6.80777530 4.75683140 2.76693200 2.83856530 3.97479470 3.83205370 5.62547060 3.95653320 4.85757570 3.26864420 5.42184110 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2274 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7981580E+03 (-0.2597133E+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 = 1876.47972584 -Hartree energ DENC = -7368.96829881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61850188 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01729488 eigenvalues EBANDS = -457.76847231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.15803037 eV energy without entropy = 798.17532525 energy(sigma->0) = 798.16379533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6959431E+03 (-0.6789684E+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 = 1876.47972584 -Hartree energ DENC = -7368.96829881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61850188 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00170515 eigenvalues EBANDS = -1153.73053922 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.21496349 eV energy without entropy = 102.21325834 energy(sigma->0) = 102.21439511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1657599E+03 (-0.1654326E+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 = 1876.47972584 -Hartree energ DENC = -7368.96829881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61850188 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01225927 eigenvalues EBANDS = -1319.50103232 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.54497550 eV energy without entropy = -63.55723476 energy(sigma->0) = -63.54906192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4593722E+01 (-0.4577558E+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 = 1876.47972584 -Hartree energ DENC = -7368.96829881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61850188 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159782 eigenvalues EBANDS = -1324.09409254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13869717 eV energy without entropy = -68.15029499 energy(sigma->0) = -68.14256311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.5372401E-01 (-0.5358776E-01) number of electron 75.9999913 magnetization augmentation part 12.0588651 magnetization Broyden mixing: rms(total) = 0.19847E+01 rms(broyden)= 0.19802E+01 rms(prec ) = 0.22695E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7368.96829881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.61850188 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1324.14781513 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.19242118 eV energy without entropy = -68.20401757 energy(sigma->0) = -68.19628664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) : 0.4568801E+01 (-0.1879071E+01) number of electron 75.9999915 magnetization augmentation part 11.2317909 magnetization Broyden mixing: rms(total) = 0.10956E+01 rms(broyden)= 0.10949E+01 rms(prec ) = 0.11455E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7468.26694077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21654879 PAW double counting = 6583.66849215 -6598.40200641 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1224.06354041 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.62362058 eV energy without entropy = -63.63521703 energy(sigma->0) = -63.62748606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 955 total energy-change (2. order) : 0.1477671E+00 (-0.9067356E-01) number of electron 75.9999915 magnetization augmentation part 11.2018568 magnetization Broyden mixing: rms(total) = 0.39785E+00 rms(broyden)= 0.39782E+00 rms(prec ) = 0.43053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 1.0615 1.6190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7480.36961181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08646511 PAW double counting = 8105.28217236 -8118.66263473 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1214.03607046 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47585346 eV energy without entropy = -63.48744991 energy(sigma->0) = -63.47971894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1482176E-02 (-0.8876080E-02) number of electron 75.9999916 magnetization augmentation part 11.2045951 magnetization Broyden mixing: rms(total) = 0.13537E+00 rms(broyden)= 0.13536E+00 rms(prec ) = 0.15104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5166 2.3744 1.0878 1.0878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7486.99616475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53305706 PAW double counting = 8909.24460703 -8921.83800469 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1208.64169198 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47437128 eV energy without entropy = -63.48596771 energy(sigma->0) = -63.47823676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1061542E-01 (-0.1739487E-02) number of electron 75.9999916 magnetization augmentation part 11.1997735 magnetization Broyden mixing: rms(total) = 0.31727E-01 rms(broyden)= 0.31715E-01 rms(prec ) = 0.37786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 2.4361 1.6753 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7492.50503586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87727018 PAW double counting = 9322.99106109 -9335.19951173 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1203.87259643 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48498670 eV energy without entropy = -63.49658314 energy(sigma->0) = -63.48885218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2193520E-02 (-0.4382156E-03) number of electron 75.9999916 magnetization augmentation part 11.1980536 magnetization Broyden mixing: rms(total) = 0.15017E-01 rms(broyden)= 0.15006E-01 rms(prec ) = 0.19110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 2.4805 1.8297 0.9724 0.9724 0.9545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7493.96174573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92669116 PAW double counting = 9289.73602672 -9301.91950765 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.49247080 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48718022 eV energy without entropy = -63.49877666 energy(sigma->0) = -63.49104570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9533284E-03 (-0.5187427E-04) number of electron 75.9999916 magnetization augmentation part 11.1987673 magnetization Broyden mixing: rms(total) = 0.72854E-02 rms(broyden)= 0.72828E-02 rms(prec ) = 0.11106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 2.5498 2.1205 1.1676 1.1676 1.0158 0.8055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7494.29446060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92992534 PAW double counting = 9273.29922743 -9285.47587011 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.17078168 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48813355 eV energy without entropy = -63.49972999 energy(sigma->0) = -63.49199903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1437492E-02 (-0.3305729E-04) number of electron 75.9999916 magnetization augmentation part 11.1993557 magnetization Broyden mixing: rms(total) = 0.33592E-02 rms(broyden)= 0.33563E-02 rms(prec ) = 0.63550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 2.7579 2.4259 1.5022 0.9882 0.9882 0.9350 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7494.83373672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93532230 PAW double counting = 9250.26028001 -9262.43716681 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.63809589 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48957104 eV energy without entropy = -63.50116748 energy(sigma->0) = -63.49343652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8893120E-03 (-0.1348503E-04) number of electron 75.9999916 magnetization augmentation part 11.1989121 magnetization Broyden mixing: rms(total) = 0.30616E-02 rms(broyden)= 0.30608E-02 rms(prec ) = 0.45009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 2.8640 2.3936 1.9832 1.1249 1.1249 1.0345 0.9039 0.9039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.28681449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94305798 PAW double counting = 9244.43474395 -9256.61482766 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.19044618 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49046035 eV energy without entropy = -63.50205679 energy(sigma->0) = -63.49432583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.6453629E-03 (-0.8372695E-05) number of electron 75.9999916 magnetization augmentation part 11.1982870 magnetization Broyden mixing: rms(total) = 0.12416E-02 rms(broyden)= 0.12409E-02 rms(prec ) = 0.23810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 3.3140 2.5321 2.2178 1.3877 1.0372 1.0372 0.8817 0.9629 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.63922611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94848741 PAW double counting = 9251.63528821 -9263.81545192 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.84402937 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49110572 eV energy without entropy = -63.50270216 energy(sigma->0) = -63.49497120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 707 total energy-change (2. order) :-0.2852752E-03 (-0.2492523E-05) number of electron 75.9999916 magnetization augmentation part 11.1986115 magnetization Broyden mixing: rms(total) = 0.55970E-03 rms(broyden)= 0.55899E-03 rms(prec ) = 0.12975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7146 4.3177 2.6997 2.2275 1.7749 1.1601 1.0687 1.0687 0.9396 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.78376446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94651016 PAW double counting = 9252.87264756 -9265.05023097 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.70037935 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49139099 eV energy without entropy = -63.50298743 energy(sigma->0) = -63.49525647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2068813E-03 (-0.1568926E-05) number of electron 75.9999916 magnetization augmentation part 11.1986914 magnetization Broyden mixing: rms(total) = 0.40838E-03 rms(broyden)= 0.40795E-03 rms(prec ) = 0.76620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7799 5.1314 2.7307 2.4211 1.7746 1.2965 1.2965 0.9518 0.9518 1.0553 1.0553 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.91251152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94678650 PAW double counting = 9253.39876455 -9265.57634063 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.57212283 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49159787 eV energy without entropy = -63.50319431 energy(sigma->0) = -63.49546335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.1138071E-03 (-0.6207062E-06) number of electron 75.9999916 magnetization augmentation part 11.1985962 magnetization Broyden mixing: rms(total) = 0.27635E-03 rms(broyden)= 0.27625E-03 rms(prec ) = 0.45925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8821 6.0664 2.9373 2.4910 2.2343 1.5818 1.1444 1.1444 0.9330 0.9330 0.9171 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.97393404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94810317 PAW double counting = 9253.62516957 -9265.80328140 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.51159505 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49171168 eV energy without entropy = -63.50330812 energy(sigma->0) = -63.49557716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.5977179E-04 (-0.3289869E-06) number of electron 75.9999916 magnetization augmentation part 11.1986179 magnetization Broyden mixing: rms(total) = 0.11318E-03 rms(broyden)= 0.11311E-03 rms(prec ) = 0.21690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9270 6.5909 3.2565 2.6160 2.3634 1.6938 1.2501 1.2501 0.9412 0.9412 0.9325 1.0884 1.0632 1.0632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.99120506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94777087 PAW double counting = 9252.85348893 -9265.03151898 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.49413328 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49177145 eV energy without entropy = -63.50336789 energy(sigma->0) = -63.49563693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2791168E-04 (-0.1542523E-06) number of electron 75.9999916 magnetization augmentation part 11.1986426 magnetization Broyden mixing: rms(total) = 0.10656E-03 rms(broyden)= 0.10651E-03 rms(prec ) = 0.14317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9518 7.0002 3.7284 2.6605 2.3355 1.9981 1.4263 1.1380 1.1380 0.9372 0.9372 1.0777 1.0777 0.9544 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.99309863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94750754 PAW double counting = 9252.66954274 -9264.84739645 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.49218062 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49179936 eV energy without entropy = -63.50339580 energy(sigma->0) = -63.49566484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.8313912E-05 (-0.4493455E-07) number of electron 75.9999916 magnetization augmentation part 11.1986426 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1876.47972584 -Hartree energ DENC = -7495.99761231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94761284 PAW double counting = 9252.78413794 -9264.96200015 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.48777207 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49180768 eV energy without entropy = -63.50340412 energy(sigma->0) = -63.49567316 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.0314 2 -95.7977 3 -76.7737 4 -86.0386 5 -86.0342 6 -86.0775 7 -85.7356 8 -85.6817 9 -86.2859 10 -85.6736 11 -86.3207 12 -85.6214 E-fermi : -6.2446 XC(G=0): -2.1671 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6276 2.00000 2 -30.6787 2.00000 3 -30.5591 2.00000 4 -30.0464 2.00000 5 -30.0132 2.00000 6 -29.7915 2.00000 7 -29.7032 2.00000 8 -29.6546 2.00000 9 -29.6125 2.00000 10 -20.0141 2.00000 11 -14.5194 2.00000 12 -14.0202 2.00000 13 -13.8440 2.00000 14 -13.0316 2.00000 15 -12.4824 2.00000 16 -12.3118 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150.10215 -3.30444 -1.61672 0.04457 Kinetic 1609.48021 1642.03703 1615.43494 -25.29930 -15.86392 0.84077 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5107059 -9.9506637 -10.8019739 0.4953475 0.1238841 0.0730268 in kB -16.8400147 -15.9427279 -17.3066776 0.7936346 0.1984842 0.1170018 external PRESSURE = -16.6964734 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 ----------------------------------------------------------------------------------------------- 0.256E+02 -.389E+02 -.209E+02 -.247E+02 0.381E+02 0.208E+02 -.792E+00 0.942E+00 0.126E+00 0.108E-03 -.110E-03 0.494E-04 0.160E+02 0.575E+02 -.224E+02 -.159E+02 -.578E+02 0.224E+02 0.305E-01 0.216E+00 -.888E-01 -.142E-03 0.454E-04 -.104E-03 -.643E+02 0.329E+02 -.192E+03 0.613E+02 -.513E+02 0.225E+03 0.317E+01 0.185E+02 -.334E+02 -.657E-04 0.176E-03 0.377E-03 0.594E+02 -.218E+03 0.342E+03 -.597E+02 0.244E+03 -.386E+03 0.212E+00 -.260E+02 0.435E+02 0.877E-04 0.216E-04 0.283E-03 -.108E+03 -.175E+03 -.328E+03 0.126E+03 0.204E+03 0.366E+03 -.179E+02 -.285E+02 -.382E+02 -.108E-04 -.338E-03 -.359E-03 0.409E+03 -.266E+01 -.110E+03 -.456E+03 -.147E+02 0.121E+03 0.468E+02 0.174E+02 -.116E+02 0.390E-03 0.872E-04 -.710E-04 0.255E+03 -.688E+02 -.265E+03 -.279E+03 0.107E+03 0.288E+03 0.239E+02 -.379E+02 -.221E+02 0.462E-04 0.420E-04 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3.29540 3.02408 5.45311 0.137218 -0.066810 -0.017502 4.32560 6.25152 5.16300 0.092557 0.056513 -0.014614 3.22289 8.51705 3.92546 -0.052699 0.031109 0.035023 3.79538 8.57795 6.46617 0.013644 -0.020620 -0.025756 1.79155 7.16755 5.63057 -0.048391 -0.024499 -0.037897 2.54451 4.23071 6.14427 -0.084326 0.028211 0.079799 3.00083 1.71929 6.30170 -0.025955 -0.078768 -0.065195 5.57755 6.80778 4.75683 -0.044295 0.029306 0.025394 2.76693 2.83857 3.97479 -0.062264 -0.071630 0.014032 3.83205 5.62547 3.95653 -0.005596 -0.001200 -0.037355 4.85758 3.26864 5.42184 -0.027401 -0.043987 0.048814 ----------------------------------------------------------------------------------- total drift: 0.002891 0.006717 -0.013064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4918076759 eV energy without entropy= -63.5034041171 energy(sigma->0) = -63.49567316 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.946 0.492 2.075 2 0.614 0.959 0.560 2.133 3 1.063 1.836 0.038 2.937 4 1.476 3.746 0.006 5.228 5 1.476 3.746 0.006 5.228 6 1.476 3.747 0.006 5.229 7 1.474 3.754 0.006 5.234 8 1.474 3.751 0.006 5.232 9 1.494 3.642 0.011 5.147 10 1.475 3.751 0.006 5.232 11 1.494 3.643 0.010 5.148 12 1.475 3.751 0.006 5.231 -------------------------------------------------- tot 15.63 37.27 1.15 54.05 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 174.722 User time (sec): 173.938 System time (sec): 0.784 Elapsed time (sec): 174.895 Maximum memory used (kb): 909632. Average memory used (kb): N/A Minor page faults: 164959 Major page faults: 0 Voluntary context switches: 2110