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 02:48:46 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 0.769 0.527- 6 1.58 5 1.58 4 1.58 3 1.82 2 0.329 0.304 0.545- 10 1.58 7 1.58 12 1.58 8 1.59 3 0.433 0.625 0.517- 9 1.43 11 1.45 1 1.82 4 0.321 0.852 0.392- 1 1.58 5 0.383 0.855 0.646- 1 1.58 6 0.179 0.718 0.562- 1 1.58 7 0.254 0.425 0.615- 2 1.58 8 0.299 0.172 0.628- 2 1.59 9 0.557 0.682 0.475- 3 1.43 10 0.277 0.285 0.397- 2 1.58 11 0.384 0.558 0.398- 3 1.45 12 0.485 0.328 0.544- 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) 0.323773480 0.769362680 0.527152860 0.328961850 0.303791720 0.544967470 0.433242610 0.624607090 0.517452150 0.320700390 0.851658200 0.392176970 0.382503460 0.855069720 0.646256930 0.178910990 0.718216620 0.562435980 0.254340180 0.424551860 0.614667500 0.298676270 0.171869390 0.627778070 0.556813460 0.682136310 0.474925120 0.276723800 0.285381010 0.396920230 0.384309660 0.558030840 0.398106000 0.485447580 0.328076340 0.544431460 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) 0.32377348 0.76936268 0.52715286 0.32896185 0.30379172 0.54496747 0.43324261 0.62460709 0.51745215 0.32070039 0.85165820 0.39217697 0.38250346 0.85506972 0.64625693 0.17891099 0.71821662 0.56243598 0.25434018 0.42455186 0.61466750 0.29867627 0.17186939 0.62777807 0.55681346 0.68213631 0.47492512 0.27672380 0.28538101 0.39692023 0.38430966 0.55803084 0.39810600 0.48544758 0.32807634 0.54443146 position of ions in cartesian coordinates (Angst): 3.23773480 7.69362680 5.27152860 3.28961850 3.03791720 5.44967470 4.33242610 6.24607090 5.17452150 3.20700390 8.51658200 3.92176970 3.82503460 8.55069720 6.46256930 1.78910990 7.18216620 5.62435980 2.54340180 4.24551860 6.14667500 2.98676270 1.71869390 6.27778070 5.56813460 6.82136310 4.74925120 2.76723800 2.85381010 3.96920230 3.84309660 5.58030840 3.98106000 4.85447580 3.28076340 5.44431460 -------------------------------------------------------------------------------------------------------- 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 241661. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1613. 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 2263 Maximum index for augmentation-charges 4066 (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) : 0.7982444E+03 (-0.2596752E+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 = 1886.30711804 -Hartree energ DENC = -7379.16368891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60841565 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01977260 eigenvalues EBANDS = -457.30155673 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 798.24438410 eV energy without entropy = 798.26415670 energy(sigma->0) = 798.25097497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6962122E+03 (-0.6789232E+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 = 1886.30711804 -Hartree energ DENC = -7379.16368891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60841565 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00183551 eigenvalues EBANDS = -1153.53532637 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.03222257 eV energy without entropy = 102.03038706 energy(sigma->0) = 102.03161073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.1655990E+03 (-0.1652748E+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 = 1886.30711804 -Hartree energ DENC = -7379.16368891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60841565 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01099317 eigenvalues EBANDS = -1319.14350605 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.56679944 eV energy without entropy = -63.57779262 energy(sigma->0) = -63.57046384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.4566025E+01 (-0.4551548E+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 = 1886.30711804 -Hartree energ DENC = -7379.16368891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60841565 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159760 eigenvalues EBANDS = -1323.71013549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.13282445 eV energy without entropy = -68.14442205 energy(sigma->0) = -68.13669032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5197013E-01 (-0.5183759E-01) number of electron 75.9999801 magnetization augmentation part 12.0570267 magnetization Broyden mixing: rms(total) = 0.19816E+01 rms(broyden)= 0.19771E+01 rms(prec ) = 0.22668E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7379.16368891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.60841565 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1323.76210442 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.18479458 eV energy without entropy = -68.19639098 energy(sigma->0) = -68.18866005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.4568063E+01 (-0.1879065E+01) number of electron 75.9999811 magnetization augmentation part 11.2294874 magnetization Broyden mixing: rms(total) = 0.10937E+01 rms(broyden)= 0.10930E+01 rms(prec ) = 0.11435E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 1.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7478.29927189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20127653 PAW double counting = 6579.06426515 -6593.79432792 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1223.83989137 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.61673123 eV energy without entropy = -63.62832767 energy(sigma->0) = -63.62059671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.1462467E+00 (-0.9124150E-01) number of electron 75.9999812 magnetization augmentation part 11.2005547 magnetization Broyden mixing: rms(total) = 0.39757E+00 rms(broyden)= 0.39754E+00 rms(prec ) = 0.43024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 1.0602 1.6177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7490.27846244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06535717 PAW double counting = 8091.93860427 -8105.31252051 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1213.93468131 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.47048456 eV energy without entropy = -63.48208098 energy(sigma->0) = -63.47435003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 875 total energy-change (2. order) : 0.5839864E-03 (-0.8736753E-02) number of electron 75.9999812 magnetization augmentation part 11.2020650 magnetization Broyden mixing: rms(total) = 0.13572E+00 rms(broyden)= 0.13571E+00 rms(prec ) = 0.15128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.3735 1.0875 1.0875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7496.90362503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51378952 PAW double counting = 8891.39272017 -8903.98365723 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1208.54034623 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.46990057 eV energy without entropy = -63.48149698 energy(sigma->0) = -63.47376604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.1084093E-01 (-0.1739810E-02) number of electron 75.9999812 magnetization augmentation part 11.1980162 magnetization Broyden mixing: rms(total) = 0.31715E-01 rms(broyden)= 0.31702E-01 rms(prec ) = 0.37662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 2.4337 1.6816 1.0141 1.0141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7502.29042534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.85190441 PAW double counting = 9302.81180346 -9315.01115626 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1203.89408601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48074150 eV energy without entropy = -63.49233791 energy(sigma->0) = -63.48460697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.2157833E-02 (-0.4445060E-03) number of electron 75.9999812 magnetization augmentation part 11.1960311 magnetization Broyden mixing: rms(total) = 0.14817E-01 rms(broyden)= 0.14805E-01 rms(prec ) = 0.18829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 2.4780 1.8274 0.9781 0.9781 0.9555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7503.77448890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90368406 PAW double counting = 9269.14133701 -9281.31719347 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.48745628 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48289933 eV energy without entropy = -63.49449575 energy(sigma->0) = -63.48676480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9243769E-03 (-0.5501974E-04) number of electron 75.9999812 magnetization augmentation part 11.1968309 magnetization Broyden mixing: rms(total) = 0.71731E-02 rms(broyden)= 0.71703E-02 rms(prec ) = 0.10901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4652 2.5419 2.1053 1.1662 1.1662 1.0061 0.8053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7504.08434189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.90614223 PAW double counting = 9253.25134065 -9265.41995318 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1202.18822977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48382371 eV energy without entropy = -63.49542013 energy(sigma->0) = -63.48768918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1353689E-02 (-0.3062689E-04) number of electron 75.9999812 magnetization augmentation part 11.1974001 magnetization Broyden mixing: rms(total) = 0.31523E-02 rms(broyden)= 0.31497E-02 rms(prec ) = 0.62126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.7504 2.4160 1.4946 0.9933 0.9933 0.9271 0.9271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7504.59833491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91155670 PAW double counting = 9231.37163293 -9243.54047004 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1201.68078032 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48517740 eV energy without entropy = -63.49677381 energy(sigma->0) = -63.48904287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.8791144E-03 (-0.1258800E-04) number of electron 75.9999812 magnetization augmentation part 11.1969574 magnetization Broyden mixing: rms(total) = 0.29810E-02 rms(broyden)= 0.29803E-02 rms(prec ) = 0.44285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 2.8686 2.3972 1.9887 1.1310 1.1310 1.0266 0.9022 0.9022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.05201524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.91944076 PAW double counting = 9225.01184477 -9237.18398161 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1201.23256342 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48605651 eV energy without entropy = -63.49765293 energy(sigma->0) = -63.48992198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 799 total energy-change (2. order) :-0.6452436E-03 (-0.8880819E-05) number of electron 75.9999812 magnetization augmentation part 11.1963274 magnetization Broyden mixing: rms(total) = 0.12599E-02 rms(broyden)= 0.12591E-02 rms(prec ) = 0.23682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 3.2935 2.5250 2.2334 1.3906 1.0360 1.0360 0.8838 0.9625 0.9625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.41133721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92493846 PAW double counting = 9231.84117287 -9244.01364915 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.87904498 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48670175 eV energy without entropy = -63.49829817 energy(sigma->0) = -63.49056723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 731 total energy-change (2. order) :-0.2802029E-03 (-0.2528734E-05) number of electron 75.9999812 magnetization augmentation part 11.1966848 magnetization Broyden mixing: rms(total) = 0.54785E-03 rms(broyden)= 0.54707E-03 rms(prec ) = 0.12714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6993 4.2361 2.6867 2.2285 1.7275 1.1611 1.0646 1.0646 0.9419 0.9409 0.9409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.55285884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92292409 PAW double counting = 9233.21210049 -9245.38191234 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.73845361 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48698196 eV energy without entropy = -63.49857838 energy(sigma->0) = -63.49084743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.1901314E-03 (-0.1299902E-05) number of electron 75.9999812 magnetization augmentation part 11.1967210 magnetization Broyden mixing: rms(total) = 0.39479E-03 rms(broyden)= 0.39440E-03 rms(prec ) = 0.76358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7690 5.0418 2.7157 2.3812 1.8415 1.2713 1.2713 0.9490 0.9490 1.0607 1.0607 0.9172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.67923020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92337213 PAW double counting = 9233.61397441 -9245.78397266 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.61253403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48717209 eV energy without entropy = -63.49876851 energy(sigma->0) = -63.49103756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1134390E-03 (-0.6299597E-06) number of electron 75.9999812 magnetization augmentation part 11.1966701 magnetization Broyden mixing: rms(total) = 0.24318E-03 rms(broyden)= 0.24307E-03 rms(prec ) = 0.43465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8773 6.0606 2.9556 2.4785 2.1827 1.5851 1.1377 1.1377 0.9306 0.9306 0.9161 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.73947629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92432182 PAW double counting = 9233.73967393 -9245.90992764 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.55309558 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48728553 eV energy without entropy = -63.49888195 energy(sigma->0) = -63.49115100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.5792440E-04 (-0.3107938E-06) number of electron 75.9999812 magnetization augmentation part 11.1966749 magnetization Broyden mixing: rms(total) = 0.10491E-03 rms(broyden)= 0.10485E-03 rms(prec ) = 0.21339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9471 6.6768 3.3103 2.6354 2.4076 1.7118 1.2889 1.2889 1.0704 1.0704 0.9353 0.9353 1.0525 0.9287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.76065028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92423665 PAW double counting = 9233.18973633 -9245.36000262 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.53188178 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48734345 eV energy without entropy = -63.49893987 energy(sigma->0) = -63.49120893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.3084825E-04 (-0.1692175E-06) number of electron 75.9999812 magnetization augmentation part 11.1966932 magnetization Broyden mixing: rms(total) = 0.11067E-03 rms(broyden)= 0.11062E-03 rms(prec ) = 0.14369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9417 7.0125 3.6915 2.6685 2.3086 1.9642 1.4291 1.1119 1.1119 1.0896 1.0896 0.9325 0.9325 0.9478 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.76425429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92403421 PAW double counting = 9232.92276366 -9245.09289610 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.52824002 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48737430 eV energy without entropy = -63.49897072 energy(sigma->0) = -63.49123977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.6489338E-05 (-0.4077601E-07) number of electron 75.9999812 magnetization augmentation part 11.1966932 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1886.30711804 -Hartree energ DENC = -7505.76814418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92414439 PAW double counting = 9233.07115883 -9245.24129519 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1200.52446289 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.48738079 eV energy without entropy = -63.49897721 energy(sigma->0) = -63.49124626 -------------------------------------------------------------------------------------------------------- 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 -96.0338 2 -95.8074 3 -76.7961 4 -86.0549 5 -86.0307 6 -86.0683 7 -85.7450 8 -85.6574 9 -86.3298 10 -85.6807 11 -86.3053 12 -85.6037 E-fermi : -6.2809 XC(G=0): -2.1663 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6228 2.00000 2 -30.6817 2.00000 3 -30.5468 2.00000 4 -30.0401 2.00000 5 -30.0239 2.00000 6 -29.7975 2.00000 7 -29.7080 2.00000 8 -29.6402 2.00000 9 -29.5910 2.00000 10 -20.0339 2.00000 11 -14.5193 2.00000 12 -14.0188 2.00000 13 -13.8512 2.00000 14 -13.0372 2.00000 15 -12.4856 2.00000 16 -12.3105 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150.19944 -3.37044 -1.66399 0.03100 Kinetic 1610.05252 1640.20749 1616.25878 -25.78645 -16.06680 0.69206 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5633595 -10.1309431 -10.8919757 0.5123390 0.0837501 -0.1950197 in kB -16.9243751 -16.2315674 -17.4508765 0.8208579 0.1341826 -0.3124561 external PRESSURE = -16.8689397 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 ----------------------------------------------------------------------------------------------- 0.259E+02 -.393E+02 -.178E+02 -.251E+02 0.384E+02 0.178E+02 -.654E+00 0.978E+00 -.819E-02 0.919E-04 -.912E-04 -.839E-04 0.172E+02 0.590E+02 -.230E+02 -.171E+02 -.594E+02 0.231E+02 0.565E-01 0.267E+00 -.373E-01 -.134E-03 0.691E-04 -.138E-03 -.651E+02 0.309E+02 -.191E+03 0.623E+02 -.488E+02 0.225E+03 0.285E+01 0.179E+02 -.337E+02 -.490E-04 0.160E-03 0.363E-03 0.619E+02 -.216E+03 0.343E+03 -.629E+02 0.243E+03 -.386E+03 0.107E+01 -.262E+02 0.434E+02 0.925E-04 0.105E-03 0.110E-03 -.112E+03 -.178E+03 -.329E+03 0.131E+03 0.206E+03 0.368E+03 -.188E+02 -.277E+02 -.384E+02 -.290E-05 -.362E-03 -.363E-03 0.410E+03 -.537E+01 -.109E+03 -.457E+03 -.113E+02 0.120E+03 0.471E+02 0.166E+02 -.116E+02 0.344E-03 0.328E-04 -.520E-04 0.257E+03 -.664E+02 -.269E+03 -.281E+03 0.104E+03 0.291E+03 0.237E+02 -.379E+02 -.222E+02 0.825E-04 0.488E-04 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3.03792 5.44967 0.200042 -0.132932 0.050738 4.33243 6.24607 5.17452 -0.011192 0.034760 -0.146745 3.20700 8.51658 3.92177 0.027265 0.010169 0.041348 3.82503 8.55070 6.46257 -0.022441 0.034413 -0.036845 1.78911 7.18217 5.62436 -0.059068 -0.057240 -0.001910 2.54340 4.24552 6.14668 -0.101889 -0.029191 0.070771 2.98676 1.71869 6.27778 -0.013966 0.015277 -0.062635 5.56813 6.82136 4.74925 0.017580 0.001900 -0.006797 2.76724 2.85381 3.96920 -0.043380 -0.029847 0.003674 3.84310 5.58031 3.98106 0.043048 0.094135 0.046237 4.85448 3.28076 5.44431 -0.100342 -0.077769 0.018651 ----------------------------------------------------------------------------------- total drift: 0.008299 0.009872 -0.013317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.4873807901 eV energy without entropy= -63.4989772078 energy(sigma->0) = -63.49124626 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.638 0.946 0.492 2.076 2 0.613 0.956 0.557 2.126 3 1.065 1.832 0.038 2.934 4 1.476 3.745 0.006 5.228 5 1.476 3.746 0.006 5.228 6 1.476 3.748 0.006 5.230 7 1.474 3.753 0.006 5.234 8 1.474 3.750 0.006 5.231 9 1.494 3.642 0.011 5.147 10 1.475 3.751 0.006 5.232 11 1.494 3.642 0.010 5.146 12 1.475 3.750 0.006 5.231 -------------------------------------------------- tot 15.63 37.26 1.15 54.04 total amount of memory used by VASP MPI-rank0 241661. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1613. 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): 173.798 User time (sec): 173.018 System time (sec): 0.780 Elapsed time (sec): 173.962 Maximum memory used (kb): 913808. Average memory used (kb): N/A Minor page faults: 157457 Major page faults: 0 Voluntary context switches: 2460