vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 02:31:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.324 0.770 0.527- 5 1.58 4 1.58 6 1.58 3 1.82 2 0.330 0.304 0.545- 12 1.57 8 1.58 10 1.58 7 1.59 3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82 4 0.320 0.852 0.392- 1 1.58 5 0.384 0.854 0.646- 1 1.58 6 0.179 0.719 0.562- 1 1.58 7 0.253 0.425 0.615- 2 1.59 8 0.298 0.172 0.626- 2 1.58 9 0.557 0.683 0.475- 3 1.43 10 0.276 0.285 0.397- 2 1.58 11 0.385 0.556 0.399- 3 1.45 12 0.485 0.328 0.545- 2 1.57 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) 0.323936260 0.769838330 0.527229130 0.330072250 0.304334220 0.544967590 0.433091390 0.624926890 0.517181100 0.319956840 0.851609500 0.392253320 0.384056010 0.854260470 0.646230610 0.178546140 0.718699780 0.561857200 0.253361610 0.424640950 0.615035740 0.298011490 0.172353190 0.625998900 0.556576460 0.682817040 0.474512040 0.276262990 0.285402420 0.397249000 0.385339780 0.556086890 0.399375660 0.485192500 0.327782110 0.545380450 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) 0.32393626 0.76983833 0.52722913 0.33007225 0.30433422 0.54496759 0.43309139 0.62492689 0.51718110 0.31995684 0.85160950 0.39225332 0.38405601 0.85426047 0.64623061 0.17854614 0.71869978 0.56185720 0.25336161 0.42464095 0.61503574 0.29801149 0.17235319 0.62599890 0.55657646 0.68281704 0.47451204 0.27626299 0.28540242 0.39724900 0.38533978 0.55608689 0.39937566 0.48519250 0.32778211 0.54538045 position of ions in cartesian coordinates (Angst): 3.23936260 7.69838330 5.27229130 3.30072250 3.04334220 5.44967590 4.33091390 6.24926890 5.17181100 3.19956840 8.51609500 3.92253320 3.84056010 8.54260470 6.46230610 1.78546140 7.18699780 5.61857200 2.53361610 4.24640950 6.15035740 2.98011490 1.72353190 6.25998900 5.56576460 6.82817040 4.74512040 2.76262990 2.85402420 3.97249000 3.85339780 5.56086890 3.99375660 4.85192500 3.27782110 5.45380450 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2269 Maximum index for augmentation-charges 4069 (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) : 0.7986277E+03 (-0.2597225E+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 = 1891.86889199 -Hartree energ DENC = -7383.92965842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64880561 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01769281 eigenvalues EBANDS = -457.75651553 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.62769951 eV energy without entropy = 798.64539231 energy(sigma->0) = 798.63359711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6960898E+03 (-0.6787784E+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 = 1891.86889199 -Hartree energ DENC = -7383.92965842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64880561 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00189416 eigenvalues EBANDS = -1153.86590089 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.53790112 eV energy without entropy = 102.53600696 energy(sigma->0) = 102.53726973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1660745E+03 (-0.1657505E+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 = 1891.86889199 -Hartree energ DENC = -7383.92965842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64880561 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01154322 eigenvalues EBANDS = -1319.95006946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53661840 eV energy without entropy = -63.54816161 energy(sigma->0) = -63.54046613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.4585844E+01 (-0.4569204E+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 = 1891.86889199 -Hartree energ DENC = -7383.92965842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64880561 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162028 eigenvalues EBANDS = -1324.53599033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.12246220 eV energy without entropy = -68.13408248 energy(sigma->0) = -68.12633563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5959333E-01 (-0.5940913E-01) number of electron 75.9999678 magnetization augmentation part 12.0601924 magnetization Broyden mixing: rms(total) = 0.19883E+01 rms(broyden)= 0.19839E+01 rms(prec ) = 0.22726E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7383.92965842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.64880561 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1324.59555979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.18205554 eV energy without entropy = -68.19365195 energy(sigma->0) = -68.18592101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.4570421E+01 (-0.1879071E+01) number of electron 75.9999694 magnetization augmentation part 11.2335874 magnetization Broyden mixing: rms(total) = 0.10968E+01 rms(broyden)= 0.10961E+01 rms(prec ) = 0.11465E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 1.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7483.15634264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24753925 PAW double counting = 6588.15431206 -6602.89281616 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1224.57731881 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.61163409 eV energy without entropy = -63.62323052 energy(sigma->0) = -63.61549957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.1464773E+00 (-0.9155249E-01) number of electron 75.9999695 magnetization augmentation part 11.2038304 magnetization Broyden mixing: rms(total) = 0.39842E+00 rms(broyden)= 0.39839E+00 rms(prec ) = 0.43088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 1.0614 1.6214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7495.32806543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12434256 PAW double counting = 8118.05020672 -8131.43615570 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1214.48847713 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.46515679 eV energy without entropy = -63.47675321 energy(sigma->0) = -63.46902226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.2515924E-03 (-0.8881251E-02) number of electron 75.9999696 magnetization augmentation part 11.2060391 magnetization Broyden mixing: rms(total) = 0.13528E+00 rms(broyden)= 0.13527E+00 rms(prec ) = 0.15076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 2.3694 1.0884 1.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7501.92380774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57150883 PAW double counting = 8927.16204601 -8939.76669060 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1209.12095388 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.46490520 eV energy without entropy = -63.47650159 energy(sigma->0) = -63.46877067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1080149E-01 (-0.1718912E-02) number of electron 75.9999696 magnetization augmentation part 11.2016889 magnetization Broyden mixing: rms(total) = 0.31650E-01 rms(broyden)= 0.31638E-01 rms(prec ) = 0.37555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 2.4352 1.6673 1.0129 1.0129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7507.31263845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91056567 PAW double counting = 9340.24361830 -9352.46342278 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1204.46682162 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47570670 eV energy without entropy = -63.48730310 energy(sigma->0) = -63.47957216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.2075846E-02 (-0.4237393E-03) number of electron 75.9999696 magnetization augmentation part 11.1998949 magnetization Broyden mixing: rms(total) = 0.14939E-01 rms(broyden)= 0.14928E-01 rms(prec ) = 0.18849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 2.4773 1.8288 0.9774 0.9774 0.9573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7508.76022814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96138298 PAW double counting = 9308.47252174 -9320.66710040 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1203.09735090 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47778254 eV energy without entropy = -63.48937895 energy(sigma->0) = -63.48164801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9198050E-03 (-0.5150676E-04) number of electron 75.9999696 magnetization augmentation part 11.2006372 magnetization Broyden mixing: rms(total) = 0.69895E-02 rms(broyden)= 0.69869E-02 rms(prec ) = 0.10686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.5370 2.1238 1.1626 1.1626 1.0101 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7509.08533585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.96451977 PAW double counting = 9291.64004234 -9303.82791608 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.78300472 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47870235 eV energy without entropy = -63.49029875 energy(sigma->0) = -63.48256781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 860 total energy-change (2. order) :-0.1323655E-02 (-0.2933256E-04) number of electron 75.9999696 magnetization augmentation part 11.2011546 magnetization Broyden mixing: rms(total) = 0.30613E-02 rms(broyden)= 0.30588E-02 rms(prec ) = 0.60731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 2.7582 2.4104 1.4871 0.9902 0.9902 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7509.60154594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97020787 PAW double counting = 9269.70535483 -9281.89376981 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.27326513 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48002600 eV energy without entropy = -63.49162241 energy(sigma->0) = -63.48389147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8633360E-03 (-0.1264152E-04) number of electron 75.9999696 magnetization augmentation part 11.2006803 magnetization Broyden mixing: rms(total) = 0.28340E-02 rms(broyden)= 0.28333E-02 rms(prec ) = 0.42807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 2.8349 2.3790 2.0396 1.1246 1.1246 1.0515 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.05533575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97831215 PAW double counting = 9263.80026633 -9275.99154804 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.82557621 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48088934 eV energy without entropy = -63.49248574 energy(sigma->0) = -63.48475481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.6274153E-03 (-0.7143471E-05) number of electron 75.9999696 magnetization augmentation part 11.2001696 magnetization Broyden mixing: rms(total) = 0.11507E-02 rms(broyden)= 0.11501E-02 rms(prec ) = 0.22788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5879 3.2523 2.5152 2.2234 1.3869 0.9028 1.0364 1.0364 0.9691 0.9691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.39272134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98294221 PAW double counting = 9270.30165727 -9282.49284822 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.49353886 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48151675 eV energy without entropy = -63.49311316 energy(sigma->0) = -63.48538222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 691 total energy-change (2. order) :-0.2775410E-03 (-0.2319321E-05) number of electron 75.9999696 magnetization augmentation part 11.2004613 magnetization Broyden mixing: rms(total) = 0.51009E-03 rms(broyden)= 0.50930E-03 rms(prec ) = 0.12505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7015 4.2622 2.6821 2.2282 1.7328 1.0713 1.0713 1.1272 0.9599 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.53999605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98134266 PAW double counting = 9271.34114185 -9283.53001528 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.34725966 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48179429 eV energy without entropy = -63.49339070 energy(sigma->0) = -63.48565976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1910385E-03 (-0.1396374E-05) number of electron 75.9999696 magnetization augmentation part 11.2005159 magnetization Broyden mixing: rms(total) = 0.38546E-03 rms(broyden)= 0.38512E-03 rms(prec ) = 0.74721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7869 5.0657 2.7222 2.4301 1.8231 1.3179 1.3179 1.0686 1.0686 0.9504 0.9504 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.67015671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98174992 PAW double counting = 9271.88821782 -9284.07716924 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.21761931 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48198533 eV energy without entropy = -63.49358174 energy(sigma->0) = -63.48585080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1171579E-03 (-0.6767745E-06) number of electron 75.9999696 magnetization augmentation part 11.2004344 magnetization Broyden mixing: rms(total) = 0.24796E-03 rms(broyden)= 0.24786E-03 rms(prec ) = 0.42064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8893 6.0912 2.9827 2.5129 2.1539 1.6743 1.1154 1.1154 0.9331 0.9331 1.1695 0.9424 1.0483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.73673721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98301736 PAW double counting = 9272.06108576 -9284.25045688 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.15200370 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48210249 eV energy without entropy = -63.49369890 energy(sigma->0) = -63.48596796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.5321743E-04 (-0.2980471E-06) number of electron 75.9999696 magnetization augmentation part 11.2004466 magnetization Broyden mixing: rms(total) = 0.10665E-03 rms(broyden)= 0.10658E-03 rms(prec ) = 0.20683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9208 6.5646 3.2138 2.6097 2.3786 1.6612 1.2791 1.2791 0.9458 0.9458 1.0610 1.0610 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.75310847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98277091 PAW double counting = 9271.47364993 -9283.66295754 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.13550272 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48215571 eV energy without entropy = -63.49375211 energy(sigma->0) = -63.48602118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2691674E-04 (-0.1493162E-06) number of electron 75.9999696 magnetization augmentation part 11.2004778 magnetization Broyden mixing: rms(total) = 0.11175E-03 rms(broyden)= 0.11171E-03 rms(prec ) = 0.14853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9607 7.0973 3.7319 2.6991 2.3558 1.9434 1.4822 1.1106 1.1106 0.9363 0.9363 1.0850 1.0850 0.9778 0.8990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.75358214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98245778 PAW double counting = 9271.20700486 -9283.39613351 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.13492180 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48218262 eV energy without entropy = -63.49377903 energy(sigma->0) = -63.48604809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.9150955E-05 (-0.4830681E-07) number of electron 75.9999696 magnetization augmentation part 11.2004778 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1891.86889199 -Hartree energ DENC = -7510.75823631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.98257347 PAW double counting = 9271.32627080 -9283.51541136 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.13038055 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48219178 eV energy without entropy = -63.49378818 energy(sigma->0) = -63.48605724 -------------------------------------------------------------------------------------------------------- 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 -96.0377 2 -95.7831 3 -76.7901 4 -86.0712 5 -86.0743 6 -86.0410 7 -85.6664 8 -85.6449 9 -86.3177 10 -85.6225 11 -86.3447 12 -85.7459 E-fermi : -6.2603 XC(G=0): -2.1653 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6489 2.00000 2 -30.6923 2.00000 3 -30.5611 2.00000 4 -30.0687 2.00000 5 -30.0230 2.00000 6 -29.8222 2.00000 7 -29.7321 2.00000 8 -29.6218 2.00000 9 -29.6008 2.00000 10 -20.0303 2.00000 11 -14.5349 2.00000 12 -14.0139 2.00000 13 -13.8744 2.00000 14 -13.0532 2.00000 15 -12.4942 2.00000 16 -12.3234 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150.34820 -3.41258 -1.75426 0.01724 Kinetic 1609.76332 1639.92964 1617.69795 -26.07944 -16.84720 0.56161 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1594265 -10.0181552 -10.6343784 0.7792223 -0.2753101 -0.1634041 in kB -16.2772028 -16.0508611 -17.0381600 1.2484523 -0.4410956 -0.2618023 external PRESSURE = -16.4554080 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 ----------------------------------------------------------------------------------------------- 0.269E+02 -.395E+02 -.186E+02 -.262E+02 0.385E+02 0.184E+02 -.810E+00 0.905E+00 0.220E+00 0.106E-03 -.892E-04 -.758E-04 0.160E+02 0.554E+02 -.230E+02 -.160E+02 -.562E+02 0.232E+02 -.592E+00 0.915E+00 -.142E+00 0.197E-03 -.410E-04 -.137E-03 -.643E+02 0.281E+02 -.190E+03 0.616E+02 -.453E+02 0.224E+03 0.275E+01 0.172E+02 -.340E+02 -.326E-04 0.178E-03 0.295E-03 0.632E+02 -.215E+03 0.343E+03 -.646E+02 0.242E+03 -.387E+03 0.146E+01 -.261E+02 0.436E+02 0.114E-03 0.640E-04 0.237E-03 -.114E+03 -.179E+03 -.330E+03 0.133E+03 0.206E+03 0.369E+03 -.194E+02 -.274E+02 -.386E+02 -.533E-04 -.366E-03 -.429E-03 0.409E+03 -.600E+01 -.108E+03 -.456E+03 -.106E+02 0.119E+03 0.470E+02 0.166E+02 -.112E+02 0.464E-03 0.133E-03 -.986E-04 0.258E+03 -.663E+02 -.269E+03 -.283E+03 0.103E+03 0.291E+03 0.242E+02 -.371E+02 -.220E+02 0.216E-03 -.172E-03 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3.30072 3.04334 5.44968 -0.588097 0.045088 -0.011537 4.33091 6.24927 5.17181 0.013144 0.042410 -0.039301 3.19957 8.51610 3.92253 0.055400 0.087032 -0.025045 3.84056 8.54260 6.46231 -0.028730 0.089673 0.012111 1.78546 7.18700 5.61857 0.060323 -0.008249 0.019162 2.53362 4.24641 6.15036 0.086619 -0.190196 -0.036366 2.98011 1.72353 6.25999 0.000811 -0.158420 0.091252 5.56576 6.82817 4.74512 0.019693 -0.003643 -0.028783 2.76263 2.85402 3.97249 0.053300 0.030632 0.032554 3.85340 5.56087 3.99376 0.024109 0.091670 -0.028039 4.85192 3.27782 5.45380 0.384097 0.025674 0.009271 ----------------------------------------------------------------------------------- total drift: 0.012552 0.006269 -0.011000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4821917754 eV energy without entropy= -63.4937881802 energy(sigma->0) = -63.48605724 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.947 0.493 2.078 2 0.614 0.961 0.563 2.137 3 1.063 1.836 0.038 2.937 4 1.476 3.746 0.006 5.229 5 1.476 3.747 0.006 5.229 6 1.476 3.746 0.006 5.228 7 1.474 3.751 0.006 5.231 8 1.474 3.754 0.006 5.234 9 1.494 3.643 0.011 5.147 10 1.474 3.750 0.006 5.231 11 1.494 3.644 0.010 5.148 12 1.475 3.755 0.006 5.236 -------------------------------------------------- tot 15.63 37.28 1.16 54.06 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 174.942 User time (sec): 173.535 System time (sec): 1.408 Elapsed time (sec): 175.276 Maximum memory used (kb): 911132. Average memory used (kb): N/A Minor page faults: 159790 Major page faults: 0 Voluntary context switches: 4545