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 03:23:50 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- 12 1.58 10 1.58 7 1.58 8 1.59 3 0.433 0.625 0.516- 9 1.43 11 1.44 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 0.615- 2 1.58 8 0.300 0.172 0.630- 2 1.59 9 0.558 0.681 0.476- 3 1.43 10 0.277 0.284 0.397- 2 1.58 11 0.383 0.562 0.396- 3 1.44 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) 0.323431040 0.769858390 0.527789260 0.329821860 0.302479150 0.545257350 0.432590590 0.625013710 0.516282320 0.322209570 0.851729390 0.392511970 0.379721780 0.857614750 0.646572190 0.179116770 0.716875240 0.563077940 0.254317640 0.423268110 0.614518520 0.299929000 0.171899610 0.630051750 0.557651440 0.680857460 0.475588400 0.276719750 0.284069750 0.397346200 0.383372250 0.562181530 0.395924320 0.485522020 0.326904680 0.542350520 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) 0.32343104 0.76985839 0.52778926 0.32982186 0.30247915 0.54525735 0.43259059 0.62501371 0.51628232 0.32220957 0.85172939 0.39251197 0.37972178 0.85761475 0.64657219 0.17911677 0.71687524 0.56307794 0.25431764 0.42326811 0.61451852 0.29992900 0.17189961 0.63005175 0.55765144 0.68085746 0.47558840 0.27671975 0.28406975 0.39734620 0.38337225 0.56218153 0.39592432 0.48552202 0.32690468 0.54235052 position of ions in cartesian coordinates (Angst): 3.23431040 7.69858390 5.27789260 3.29821860 3.02479150 5.45257350 4.32590590 6.25013710 5.16282320 3.22209570 8.51729390 3.92511970 3.79721780 8.57614750 6.46572190 1.79116770 7.16875240 5.63077940 2.54317640 4.23268110 6.14518520 2.99929000 1.71899610 6.30051750 5.57651440 6.80857460 4.75588400 2.76719750 2.84069750 3.97346200 3.83372250 5.62181530 3.95924320 4.85522020 3.26904680 5.42350520 -------------------------------------------------------------------------------------------------------- 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 2275 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) : 0.7981619E+03 (-0.2597128E+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 = 1877.68886601 -Hartree energ DENC = -7370.19645864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62216273 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01755063 eigenvalues EBANDS = -457.74903254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.16185560 eV energy without entropy = 798.17940623 energy(sigma->0) = 798.16770581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6959237E+03 (-0.6789633E+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 = 1877.68886601 -Hartree energ DENC = -7370.19645864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62216273 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00177743 eigenvalues EBANDS = -1153.69209704 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.23811916 eV energy without entropy = 102.23634173 energy(sigma->0) = 102.23752668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1657773E+03 (-0.1654512E+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 = 1877.68886601 -Hartree energ DENC = -7370.19645864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62216273 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01202354 eigenvalues EBANDS = -1319.47967061 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.53920831 eV energy without entropy = -63.55123185 energy(sigma->0) = -63.54321616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4599542E+01 (-0.4583717E+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 = 1877.68886601 -Hartree energ DENC = -7370.19645864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62216273 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159786 eigenvalues EBANDS = -1324.07878691 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13875029 eV energy without entropy = -68.15034815 energy(sigma->0) = -68.14261624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.5378807E-01 (-0.5364981E-01) number of electron 75.9999902 magnetization augmentation part 12.0592228 magnetization Broyden mixing: rms(total) = 0.19840E+01 rms(broyden)= 0.19795E+01 rms(prec ) = 0.22689E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7370.19645864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.62216273 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1324.13257352 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.19253836 eV energy without entropy = -68.20413476 energy(sigma->0) = -68.19640383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 838 total energy-change (2. order) : 0.4570280E+01 (-0.1878795E+01) number of electron 75.9999906 magnetization augmentation part 11.2318318 magnetization Broyden mixing: rms(total) = 0.10944E+01 rms(broyden)= 0.10937E+01 rms(prec ) = 0.11443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7469.48157092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22027926 PAW double counting = 6582.71125719 -6597.44464662 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1224.06054303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.62225789 eV energy without entropy = -63.63385433 energy(sigma->0) = -63.62612337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 971 total energy-change (2. order) : 0.1467491E+00 (-0.9139335E-01) number of electron 75.9999906 magnetization augmentation part 11.2018065 magnetization Broyden mixing: rms(total) = 0.39798E+00 rms(broyden)= 0.39796E+00 rms(prec ) = 0.43061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 1.0624 1.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7481.61644886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09219918 PAW double counting = 8101.70757378 -8115.08456872 entropy T*S EENTRO = 0.01159645 eigenvalues EBANDS = -1214.00723043 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47550879 eV energy without entropy = -63.48710524 energy(sigma->0) = -63.47937427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1327545E-02 (-0.8849966E-02) number of electron 75.9999907 magnetization augmentation part 11.2049396 magnetization Broyden mixing: rms(total) = 0.13533E+00 rms(broyden)= 0.13532E+00 rms(prec ) = 0.15096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 2.3755 1.0882 1.0882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7488.17714669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53544504 PAW double counting = 8904.85805506 -8917.44803751 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1208.67546337 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47418124 eV energy without entropy = -63.48577767 energy(sigma->0) = -63.47804672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1068263E-01 (-0.1733296E-02) number of electron 75.9999907 magnetization augmentation part 11.1999435 magnetization Broyden mixing: rms(total) = 0.31626E-01 rms(broyden)= 0.31614E-01 rms(prec ) = 0.37604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 2.4352 1.6711 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7493.69371004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.88078159 PAW double counting = 9318.71769145 -9330.92495040 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1203.89764272 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48486387 eV energy without entropy = -63.49646031 energy(sigma->0) = -63.48872935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.2170876E-02 (-0.4188676E-03) number of electron 75.9999907 magnetization augmentation part 11.1982882 magnetization Broyden mixing: rms(total) = 0.14993E-01 rms(broyden)= 0.14982E-01 rms(prec ) = 0.19007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 2.4806 1.8345 0.9744 0.9744 0.9552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7495.12990878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92935926 PAW double counting = 9285.32411254 -9297.50701163 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.53655239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48703475 eV energy without entropy = -63.49863119 energy(sigma->0) = -63.49090023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9666268E-03 (-0.4964828E-04) number of electron 75.9999907 magnetization augmentation part 11.1989910 magnetization Broyden mixing: rms(total) = 0.71313E-02 rms(broyden)= 0.71289E-02 rms(prec ) = 0.10904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.5483 2.1279 1.1689 1.1689 1.0204 0.8064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7495.46895922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93280644 PAW double counting = 9268.55135938 -9280.72758617 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.20858805 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48800138 eV energy without entropy = -63.49959782 energy(sigma->0) = -63.49186686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1432316E-02 (-0.3252154E-04) number of electron 75.9999907 magnetization augmentation part 11.1995754 magnetization Broyden mixing: rms(total) = 0.33238E-02 rms(broyden)= 0.33210E-02 rms(prec ) = 0.62486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 2.7652 2.4200 1.5067 0.9904 0.9904 0.9364 0.9364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7496.00533104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93818026 PAW double counting = 9245.70332480 -9257.88004079 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.67853317 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48943369 eV energy without entropy = -63.50103013 energy(sigma->0) = -63.49329917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8775524E-03 (-0.1310867E-04) number of electron 75.9999907 magnetization augmentation part 11.1991110 magnetization Broyden mixing: rms(total) = 0.29989E-02 rms(broyden)= 0.29981E-02 rms(prec ) = 0.44092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 2.8511 2.3845 2.0662 1.1244 1.1244 1.0591 0.9093 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7496.45745374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94606521 PAW double counting = 9240.11529667 -9252.29511048 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1201.23207514 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49031125 eV energy without entropy = -63.50190769 energy(sigma->0) = -63.49417673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) :-0.6496496E-03 (-0.8227130E-05) number of electron 75.9999907 magnetization augmentation part 11.1985048 magnetization Broyden mixing: rms(total) = 0.12233E-02 rms(broyden)= 0.12226E-02 rms(prec ) = 0.23185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 3.2908 2.5273 2.2324 1.3875 1.0357 1.0357 0.8811 0.9595 0.9595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7496.81328677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95134322 PAW double counting = 9247.39311152 -9259.57285448 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.88224063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49096090 eV energy without entropy = -63.50255734 energy(sigma->0) = -63.49482638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 691 total energy-change (2. order) :-0.2598045E-03 (-0.2250560E-05) number of electron 75.9999907 magnetization augmentation part 11.1988156 magnetization Broyden mixing: rms(total) = 0.56100E-03 rms(broyden)= 0.56033E-03 rms(prec ) = 0.12906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 4.2724 2.6912 2.2265 1.7489 1.0751 1.0751 1.1183 0.9526 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7496.94560726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94943462 PAW double counting = 9248.31221916 -9260.48948899 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.75074448 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49122070 eV energy without entropy = -63.50281714 energy(sigma->0) = -63.49508618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.2022504E-03 (-0.1578281E-05) number of electron 75.9999907 magnetization augmentation part 11.1989180 magnetization Broyden mixing: rms(total) = 0.41114E-03 rms(broyden)= 0.41071E-03 rms(prec ) = 0.77041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7835 5.0634 2.7466 2.4417 1.7796 1.3175 1.3175 0.9517 0.9517 1.0579 1.0579 0.9329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7497.07070192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94947697 PAW double counting = 9248.74801833 -9260.92515107 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.62603150 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49142295 eV energy without entropy = -63.50301939 energy(sigma->0) = -63.49528843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1166699E-03 (-0.6493813E-06) number of electron 75.9999907 magnetization augmentation part 11.1988175 magnetization Broyden mixing: rms(total) = 0.26874E-03 rms(broyden)= 0.26865E-03 rms(prec ) = 0.44553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8718 6.0348 2.9324 2.5285 2.1187 1.6444 1.1077 1.1077 1.1764 0.9281 0.9281 0.9358 1.0191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7497.13688674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95092569 PAW double counting = 9249.01789074 -9261.19560390 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.56083165 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49153962 eV energy without entropy = -63.50313606 energy(sigma->0) = -63.49540510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.5449515E-04 (-0.2956954E-06) number of electron 75.9999907 magnetization augmentation part 11.1988240 magnetization Broyden mixing: rms(total) = 0.12501E-03 rms(broyden)= 0.12495E-03 rms(prec ) = 0.22971E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9061 6.4608 3.1354 2.5933 2.3832 1.6321 1.2951 1.2951 0.9401 0.9401 1.0725 1.0725 0.9653 0.9936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7497.15550671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95074977 PAW double counting = 9248.33712109 -9260.51482351 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.54210100 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49159412 eV energy without entropy = -63.50319056 energy(sigma->0) = -63.49545960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.2882987E-04 (-0.1720742E-06) number of electron 75.9999907 magnetization augmentation part 11.1988665 magnetization Broyden mixing: rms(total) = 0.12419E-03 rms(broyden)= 0.12413E-03 rms(prec ) = 0.16259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9520 7.0687 3.7161 2.6871 2.3646 1.9431 1.4543 1.1163 1.1163 0.9331 0.9331 1.0807 1.0807 0.9605 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7497.15473749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95030056 PAW double counting = 9248.02357647 -9260.20104075 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.54268797 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49162295 eV energy without entropy = -63.50321939 energy(sigma->0) = -63.49548843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 566 total energy-change (2. order) :-0.8632717E-05 (-0.4885409E-07) number of electron 75.9999907 magnetization augmentation part 11.1988665 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1877.68886601 -Hartree energ DENC = -7497.15968678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95041486 PAW double counting = 9248.14560142 -9260.32307299 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1200.53785433 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.49163158 eV energy without entropy = -63.50322802 energy(sigma->0) = -63.49549706 -------------------------------------------------------------------------------------------------------- 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 -96.0310 2 -95.8006 3 -76.7750 4 -86.0396 5 -86.0348 6 -86.0700 7 -85.7075 8 -85.6729 9 -86.2849 10 -85.6636 11 -86.3325 12 -85.6682 E-fermi : -6.2415 XC(G=0): -2.1671 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6425 2.00000 2 -30.6763 2.00000 3 -30.5557 2.00000 4 -30.0414 2.00000 5 -30.0143 2.00000 6 -29.8003 2.00000 7 -29.6886 2.00000 8 -29.6472 2.00000 9 -29.6350 2.00000 10 -20.0114 2.00000 11 -14.5212 2.00000 12 -14.0198 2.00000 13 -13.8529 2.00000 14 -13.0342 2.00000 15 -12.4838 2.00000 16 -12.3094 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150.11762 -3.31542 -1.61760 0.04555 Kinetic 1609.50217 1641.92198 1615.55903 -25.36652 -15.85633 0.84203 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2992556 -10.0959944 -10.8682173 0.6149304 0.1230252 0.0966655 in kB -16.5012338 -16.1755734 -17.4128114 0.9852276 0.1971081 0.1548753 external PRESSURE = -16.6965395 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 -.388E+02 -.206E+02 -.248E+02 0.380E+02 0.205E+02 -.795E+00 0.921E+00 0.106E+00 0.140E-03 -.172E-03 0.298E-04 0.168E+02 0.577E+02 -.225E+02 -.166E+02 -.580E+02 0.226E+02 -.323E+00 0.244E+00 -.446E-01 -.118E-03 0.124E-03 -.295E-03 -.645E+02 0.325E+02 -.192E+03 0.615E+02 -.507E+02 0.225E+03 0.311E+01 0.184E+02 -.335E+02 -.807E-04 0.130E-03 0.213E-03 0.596E+02 -.218E+03 0.342E+03 -.599E+02 0.244E+03 -.386E+03 0.274E+00 -.260E+02 0.435E+02 0.820E-04 -.207E-04 0.370E-03 -.108E+03 -.176E+03 -.328E+03 0.126E+03 0.204E+03 0.366E+03 -.179E+02 -.285E+02 -.382E+02 -.408E-04 -.408E-03 -.442E-03 0.409E+03 -.296E+01 -.109E+03 -.456E+03 -.144E+02 0.121E+03 0.468E+02 0.173E+02 -.116E+02 0.476E-03 0.119E-03 -.118E-03 0.255E+03 -.681E+02 -.265E+03 -.279E+03 0.106E+03 0.287E+03 0.240E+02 -.377E+02 -.220E+02 0.129E-03 -.527E-04 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3.29822 3.02479 5.45257 -0.141091 -0.046324 0.017091 4.32591 6.25014 5.16282 0.079110 0.084412 0.021112 3.22210 8.51729 3.92512 -0.046878 0.025376 0.039117 3.79722 8.57615 6.46572 0.017813 -0.011614 -0.019829 1.79117 7.16875 5.63078 -0.031846 -0.019612 -0.042565 2.54318 4.23268 6.14519 -0.022565 -0.060214 0.029612 2.99929 1.71900 6.30052 -0.007801 -0.043586 -0.087624 5.57651 6.80857 4.75588 -0.024366 0.032064 0.016897 2.76720 2.84070 3.97346 -0.036751 -0.066238 0.056237 3.83372 5.62182 3.95924 -0.015609 -0.018004 -0.072476 4.85522 3.26905 5.42351 0.144941 -0.020194 0.044272 ----------------------------------------------------------------------------------- total drift: 0.001306 0.004505 -0.011768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4916315785 eV energy without entropy= -63.5032280194 energy(sigma->0) = -63.49549706 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.945 0.491 2.075 2 0.613 0.959 0.560 2.132 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 3.753 0.006 5.233 8 1.474 3.751 0.006 5.231 9 1.494 3.642 0.011 5.147 10 1.475 3.750 0.006 5.231 11 1.494 3.644 0.010 5.148 12 1.475 3.752 0.006 5.233 -------------------------------------------------- tot 15.63 37.27 1.15 54.05 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): 173.796 User time (sec): 172.960 System time (sec): 0.836 Elapsed time (sec): 173.922 Maximum memory used (kb): 905900. Average memory used (kb): N/A Minor page faults: 163615 Major page faults: 0 Voluntary context switches: 2847